atomic/0000755000077300007730000000000012341332543012622 5ustar giannozzgiannozzatomic/src/0000755000077300007730000000000012341332543013411 5ustar giannozzgiannozzatomic/src/compute_potps.f900000644000077300007730000000501512341332535016634 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- SUBROUTINE compute_potps(ik,v_in,v_out,xc) !-------------------------------------------------------------------------- ! ! This routine computes the pseudized pseudopotential by pseudizing the ! all_electron potential. In input it receives, the point ! ik where the cut is done. ! use kinds, only: dp use radial_grids, only: ndmx use ld1inc, only: grid IMPLICIT NONE REAL(DP) :: & v_in(ndmx), & ! input: the potential to pseudize v_out(ndmx),& ! output: the pseudized potential xc(8) ! output: the coefficients of the fit INTEGER :: & ik ! input: the point corresponding to rc REAL(DP) :: & p1aep1, p1aem1, & fae, & ! the value of the all-electron function f1ae, & ! its first derivative f2ae ! the second derivative REAL(DP) :: & bm(2), & ! the derivative of the bessel fact(2), & ! factor of normalization j1(ndmx,8) ! the bessel functions REAL(DP) :: & deriv_7pts, deriv2_7pts INTEGER :: & iok, & ! if 0 there are no problem n, & ! counter on mesh points nc ! counter on bessel ! ! compute first and second derivative ! fae=v_in(ik) f1ae=deriv_7pts(v_in,ik,grid%r(ik),grid%dx) f2ae=deriv2_7pts(v_in,ik,grid%r(ik),grid%dx) ! ! find the q_i of the bessel functions ! CALL find_qi(f1ae/fae,xc(4),ik,0,2,0,iok) IF (iok.NE.0) & CALL errore('compute_potps','problems with find_qi',1) ! ! compute the functions ! DO nc=1,2 call sph_bes(ik+1,grid%r,xc(3+nc),0,j1(1,nc)) fact(nc)=v_in(ik)/j1(ik,nc) DO n=1,ik+1 j1(n,nc)=j1(n,nc)*fact(nc) ENDDO ENDDO ! ! compute the second derivative and impose continuity of zero, ! first and second derivative ! DO nc=1,2 p1aep1=(j1(ik+1,nc)-j1(ik,nc))/(grid%r(ik+1)-grid%r(ik)) p1aem1=(j1(ik,nc)-j1(ik-1,nc))/(grid%r(ik)-grid%r(ik-1)) bm(nc)=(p1aep1-p1aem1)*2.0_dp/(grid%r(ik+1)-grid%r(ik-1)) ENDDO xc(2)=(f2ae-bm(1))/(bm(2)-bm(1)) xc(1)=1.0_dp-xc(2) ! ! define the v_out function ! DO n=1,ik v_out(n)=xc(1)*j1(n,1)+xc(2)*j1(n,2) ENDDO DO n=ik+1,grid%mesh v_out(n)=v_in(n) ENDDO RETURN END SUBROUTINE compute_potps atomic/src/run_test.f900000644000077300007730000002043312341332535015577 0ustar giannozzgiannozz! ! Copyright (C) 2004-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- SUBROUTINE run_test ! ! This routine is a driver to the tests of the pseudopotential !--------------------------------------------------------------- ! use kinds, only : dp use io_global, only : ionode, ionode_id use mp, only : mp_bcast use mp_world, only : world_comm use radial_grids, only : ndmx use ld1_parameters, only : nwfx use ld1inc, only : file_tests, prefix, nconf, rel, etot0, & nbeta, grid, psi, pseudotype, els, zed, & rcut, rcutus, rcutts, rcutusts, etot, etots0, etots, & nwf, ll, oc, el, & nwfts, nnts, llts, jjts, iswts, octs, elts, nstoaets, & nwftsc, nntsc, lltsc, jjtsc, iswtsc, octsc, eltsc,nstoaec, & file_wavefunctions, file_logder, & file_wavefunctionsps, file_logderps, & core_state, use_paw_as_gipaw !EMINE implicit none integer & n, & ! counter on wavefunctions n1,& ! counter on mesh points ir,& ! counter on mesh points im,& ! position of the maximum nc ! counter on configurations integer :: & nn_old(nwfx), ll_old(nwfx), nwf_old, isw_old(nwfx), lsd_old real(DP) :: & jj_old(nwfx), oc_old(nwfx), enl_old(nwfx), psi_old(ndmx,2,nwfx) logical :: & core_state_old(nwfx) integer :: ios character(len=1) :: nch real(DP) :: dum file_tests = trim(prefix)//'.test' if (ionode) & open(unit=13, file=file_tests, iostat=ios, err=1111, status='unknown') 1111 call mp_bcast(ios, ionode_id, world_comm) call errore('run_test','opening file_tests',abs(ios)) do nc=1,nconf if (nconf == 1) then file_wavefunctions = trim(prefix)//'.wfc' file_wavefunctionsps= trim(prefix)//'ps.wfc' file_logder = trim(prefix)//'.dlog' file_logderps = trim(prefix)//'ps.dlog' else if (nc < 10) then write (nch, '(i1)') nc else nch='0' call errore ('run_test', & 'results for some configs not written to file',-1) endif file_wavefunctions = trim(prefix)//nch//'.wfc' file_wavefunctionsps= trim(prefix)//nch//'ps.wfc' file_logder = trim(prefix)//nch//'.dlog' file_logderps = trim(prefix)//nch//'ps.dlog' endif nwfts=nwftsc(nc) if (nc>1) call save_ae(nwf_old,nn_old,ll_old,jj_old,enl_old, & oc_old,isw_old, core_state_old,psi_old,lsd_old,-1) !EMINE core_state_old = core_state call set_conf(nc) call all_electron(.true.,nc) if (nc.eq.1) then etot0=etot call save_ae(nwf_old,nn_old,ll_old,jj_old,enl_old,oc_old,isw_old, & core_state_old,psi_old,lsd_old,1) endif ! ! choose the cut-off radius for the initial estimate of the wavefunctions ! find the maximum of the all electron wavefunction ! do n=1,nwfts do n1=1,nbeta if (els(n1).eq.elts(n).and.(rcut(n1).gt.1.e-3_dp.or.& rcutus(n1)>1.e-3_DP)) then rcutts(n)=rcut(n1) rcutusts(n)=rcutus(n1) goto 20 endif enddo dum=0.0_dp im=2 do ir=1,grid%mesh-1 dum=abs(psi(ir+1,1,nstoaets(n))) if(dum.gt.abs(psi(ir,1,nstoaets(n)))) im=ir+1 enddo if (pseudotype.lt.3) then rcutts(n)=grid%r(im)*1.1_dp rcutusts(n)=grid%r(im)*1.1_dp if (el(nstoaets(n))=='6S'.or.el(nstoaets(n))=='5S') then rcutts(n)=grid%r(im)*1.2_dp rcutusts(n)=grid%r(im)*1.2_dp endif else if (ll(nstoaets(n)).eq.0) then rcutts(n)=grid%r(im)*1.6_dp rcutusts(n)=grid%r(im)*1.7_dp elseif (ll(nstoaets(n)).eq.1) then rcutts(n)=grid%r(im)*1.6_dp rcutusts(n)=grid%r(im)*1.7_dp if (el(nstoaets(n)).eq.'2P') then rcutts(n)=grid%r(im)*1.7_dp rcutusts(n)=grid%r(im)*1.8_dp endif elseif (ll(nstoaets(n)).eq.2) then rcutts(n)=grid%r(im)*2.0_dp rcutusts(n)=grid%r(im)*2.2_dp if (el(nstoaets(n)).eq.'3D') then rcutts(n)=grid%r(im)*2.5_dp if (zed>28) then rcutusts(n)=grid%r(im)*3.4_dp else rcutusts(n)=grid%r(im)*3.0_dp endif endif endif endif 20 continue ! write(6,*) n, rcutts(n), rcutusts(n) enddo ! ! and run the pseudopotential test ! call run_pseudo ! if (nc.eq.1) etots0=etots ! ! print results ! call write_resultsps ! call test_bessel ( ) ! enddo if (ionode) close (unit = 13) !EMINE if(use_paw_as_gipaw)core_state = core_state_old END SUBROUTINE run_test SUBROUTINE save_ae(nwf_old,nn_old,ll_old,jj_old,enl_old,oc_old,isw_old, & core_state_old,psi_old,lsd_old,iflag) ! ! This routine saves the all-electron configuration, or copy it in the ! all-electron variables use kinds, only : dp use ld1_parameters, only : nwfx use radial_grids, only : ndmx use ld1inc, only : nwf, nn, ll, jj, enl, oc, isw, core_state, psi, lsd implicit none integer, intent(in) :: iflag integer :: & nn_old(nwfx), & ! the main quantum number ll_old(nwfx), & ! the orbital angular momentum nwf_old, & ! the number of wavefunctions lsd_old, & ! if 1 the calculation has spin isw_old(nwfx) ! spin of the wfc. if(.not.lsd) all 1 (default) real(DP) :: & jj_old(nwfx), & ! the total angular momentum oc_old(nwfx), & ! the occupations of the all-electron atom enl_old(nwfx), & ! the energies of the all-electron atom psi_old(ndmx,2,nwfx) ! the all-electron (dirac) wavefunctions logical :: & core_state_old(nwfx) if (iflag==1) then nwf_old=nwf lsd_old=lsd nn_old=nn ll_old=ll jj_old=jj oc_old=oc isw_old=isw enl_old=enl psi_old=psi else nwf=nwf_old lsd=lsd_old nn=nn_old ll=ll_old jj=jj_old oc=oc_old isw=isw_old enl=enl_old psi=psi_old endif END SUBROUTINE save_ae SUBROUTINE set_conf(nc) ! ! This routine copy the variables of the current configuration in the ! test variables. If we pass from a non-spin polarized to a spin ! polarized calculation it splits the occupations of the all-electron states. ! use ld1_parameters, only : nwfx use ld1inc, only : nwf, nn, ll, oc, isw, el, enl, psi, nstoaets, nwftsc, & core_state, lsdts, eltsc, iswtsc, nnts, llts, jjts, & octs, elts, iswts, nntsc, lltsc, jjtsc, octsc, & jj, frozen_core, lsd, nwfts, nspin implicit none integer, intent(in) :: nc integer :: n, n1 if (lsdts(nc)==1) then if (frozen_core.and.nc>1) then call occ_spin_tot(nwf,nwfx,el,nn,ll,oc,isw,enl,psi) else call occ_spin(nwf,nwfx,el,nn,ll,oc,isw) endif lsd=1 nspin=2 else lsd=0 nspin=1 endif do n=1,nwf core_state(n)=.true. enddo do n=1,nwftsc(nc) nstoaets(n)=0 do n1=1,nwf if (lsdts(nc).eq.1) then if (eltsc(n,nc).eq.el(n1) & .and.iswtsc(n,nc).eq.isw(n1)) then nstoaets(n)=n1 core_state(n1)=.false. endif else if (eltsc(n,nc).eq.el(n1).and.jjtsc(n,nc).eq.jj(n1)) then nstoaets(n)=n1 core_state(n1)=.false. endif endif enddo if (nstoaets(n).eq.0) call errore('set_conf', & 'all electron wfc corresponding to pseudo-state ' & & //eltsc(n,nc)//' not found',nc) enddo do n=1,nwfts nnts(n)=nntsc(n,nc) llts(n)=lltsc(n,nc) elts(n)=eltsc(n,nc) jjts(n)=jjtsc(n,nc) iswts(n)=iswtsc(n,nc) octs(n)=octsc(n,nc) oc(nstoaets(n))=octs(n) enddo END SUBROUTINE set_conf atomic/src/compute_phius.f900000644000077300007730000000665412341332535016631 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine compute_phius(lam,ik,psi_in,phi_out,xc,iflag,els_in) !-------------------------------------------------------------------------- ! ! This routine computes the phi functions by pseudizing the ! all_electron chi functions. In input it receives, the point ! ik where the cut is done, the angular momentum lam, ! and the correspondence with the all eletron wavefunction ! ! ! use kinds, only: dp use io_global, only : stdout use radial_grids, only: ndmx use ld1inc, only: grid, verbosity implicit none real(DP) :: & psi_in(ndmx), & ! input: the norm conserving wavefunction phi_out(ndmx) ! output: the us wavefunction character(len=2) :: els_in real(DP) :: & fae, & ! the value of the all-electron function f1ae, & ! its first derivative xc(8), & ! the coefficients of the fit f2ae ! the second derivative integer :: & ik, & ! the point corresponding to rc iflag, & ! if 1 print iok, & ! if 0 there are no problem lam ! the angular momentum real(DP) :: & bm(2), & ! the derivative of the bessel fact(2), & ! factor of normalization j1(ndmx,8) ! the bessel functions real(DP) :: & deriv_7pts, deriv2_7pts integer :: & n, & ! counter on mesh points nc ! counter on bessel xc=0.0_dp ! ! compute first and second derivative ! fae=psi_in(ik) f1ae=deriv_7pts(psi_in,ik,grid%r(ik),grid%dx) f2ae=deriv2_7pts(psi_in,ik,grid%r(ik),grid%dx) ! ! find the q_i of the bessel functions ! call find_qi(f1ae/fae,xc(4),ik,lam,2,1,iok) if (iok.ne.0) & call errore('compute_phius','problems with find_qi',1) ! ! compute the functions ! do nc=1,2 call sph_bes(ik+5,grid%r,xc(3+nc),lam,j1(1,nc)) fact(nc)=psi_in(ik)/(j1(ik,nc)*grid%r(ik)) do n=1,ik+5 j1(n,nc)=j1(n,nc)*grid%r(n)*fact(nc) enddo enddo ! ! compute the second derivative and impose continuity of zero, ! first and second derivative ! do nc=1,2 bm(nc)=deriv2_7pts(j1(1,nc),ik,grid%r(ik),grid%dx) enddo xc(2)=(f2ae-bm(1))/(bm(2)-bm(1)) xc(1)=1.0_dp-xc(2) if (iflag.eq.1) then write(stdout,110) els_in,grid%r(ik),2.0_dp*xc(5)**2 110 format (5x, ' Wfc-us ',a3,' rcutus=',f6.3, & ' Estimated cut-off energy= ', f8.2,' Ry') if (verbosity=='high') then write (stdout,'(5x,a)') 'rc*logder, xc(1), xc(2), rc*q(1),rc*q(2)' write (stdout,'(7f12.5)') grid%r(ik)*f1ae/fae,xc(1:2),xc(4:5)*grid%r(ik) endif endif ! ! define the phis function ! do n=1,ik phi_out(n)=xc(1)*j1(n,1)+xc(2)*j1(n,2) enddo do n=ik+1,grid%mesh phi_out(n)=psi_in(n) enddo do nc=1,2 xc(nc)=xc(nc)*fact(nc) enddo return end subroutine compute_phius atomic/src/compute_q_3bess.f900000644000077300007730000000724712341332535017037 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine compute_q_3bess(ldip,lam,ik,chir,phi_out,ecutrho) !-------------------------------------------------------------------------- ! ! This routine computes the phi_out function by pseudizing the ! chir function with a linear combination of three Bessel functions ! multiplied by r**2. In input it receives the point ! ik where the cut is done, the angular momentum lam of the ! bessel functions and the function chir. ! Phi_out has the same ldip dipole moment of chir. ! ! use kinds, only : DP use radial_grids, only: ndmx use ld1inc, only: grid implicit none integer :: & ldip, & ! input: the order of the dipole lam, & ! input: the angular momentum ik ! input: the point corresponding to rc real(DP) :: & xc(8) ! output: the coefficients of the Bessel functions real(DP) :: & chir(ndmx), & ! input: the all-electron function phi_out(ndmx) ! output: the phi function ! real(DP) :: & ecutrho,& ! the expected cut-off on the charge density for this q fae, & ! the value of the all-electron function f1ae, & ! its first derivative f2ae, & ! the second derivative dip ! the norm of the function integer :: & n, nst, nc real(DP) :: & gi(ndmx), j1(ndmx,3), jnor, cm(3), bm(3), delta, gam real(DP), external :: deriv_7pts, deriv2_7pts, int_0_inf_dr integer :: & iok, & ! flag nbes ! number of Bessel functions to be used nbes = 3 ! nst=lam+2+ldip ! ! compute the first and second derivative of input function at r(ik) ! fae=chir(ik) f1ae=deriv_7pts(chir,ik,grid%r(ik),grid%dx) f2ae=deriv2_7pts(chir,ik,grid%r(ik),grid%dx) ! ! compute the ldip dipole moment of the input function ! do n=1,ik+1 gi(n)=chir(n) * grid%r(n)**ldip enddo dip=int_0_inf_dr(gi,grid,ik,nst) ! ! RRKJ: the pseudo-wavefunction is written as an expansion into 3 ! spherical Bessel functions for r < r(ik) ! find q_i with the correct log derivatives ! call find_qi(f1ae/fae,xc(nbes+1),ik,ldip,nbes,2,iok) if (iok.ne.0) & call errore('compute_q_3bess', 'problem with the q_i coefficients', 1) ! ! compute the Bessel functions and multiply by r**2 ! do nc=1,nbes call sph_bes(ik+5,grid%r,xc(nbes+nc),ldip,j1(1,nc)) jnor=j1(ik,nc)*grid%r2(ik) do n=1,ik+5 j1(n,nc)=j1(n,nc)*grid%r2(n)*chir(ik)/jnor enddo enddo ! ! compute the bm functions (second derivative of the j1) ! and the ldip dipole moment of the Bessel function (cm) ! do nc=1, nbes bm(nc)=deriv2_7pts(j1(1,nc),ik,grid%r(ik),grid%dx) do n=1,ik gi(n)=j1(n,nc)*grid%r(n)**ldip enddo cm(nc)=int_0_inf_dr(gi,grid,ik,nst) enddo ! ! solve the linear system to find the coefficients ! gam=(bm(3)-bm(1))/(bm(2)-bm(1)) delta=(f2ae-bm(1))/(bm(2)-bm(1)) ! xc(3)= (dip-cm(1)+delta*(cm(1)-cm(2)))/(gam*(cm(1)-cm(2))+cm(3)-cm(1)) xc(2)=-xc(3)*gam+delta xc(1)=1.0_dp-xc(2)-xc(3) ! ! Set the function for r<=r(ik) ! do n=1,ik phi_out(n)= xc(1)*j1(n,1) + xc(2)*j1(n,2) + xc(3)*j1(n,3) enddo ! ! for r > r(ik) the function does not change ! do n=ik+1,grid%mesh phi_out(n)= chir(n) enddo ecutrho=2.0_dp*xc(6)**2 return end subroutine compute_q_3bess atomic/src/vxcgc.f900000644000077300007730000001337112341332535015051 0ustar giannozzgiannozz! ! Copyright (C) 2004-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine vxcgc ( ndm, mesh, nspin, r, r2, rho, rhoc, vgc, egc, & tau, vtau, iflag) !--------------------------------------------------------------- ! ! ! This routine computes the exchange and correlation potential and ! energy to be added to the local density, to have the first ! gradient correction. ! In input the density is rho(r) (multiplied by 4*pi*r2). ! ! The units of the potential are Ry. ! use kinds, only : DP use constants, only : fpi, e2 use funct, only : gcxc, gcx_spin, gcc_spin, dft_is_meta, xc implicit none integer, intent(in) :: ndm,mesh,nspin,iflag real(DP), intent(in) :: r(mesh), r2(mesh), rho(ndm,2), rhoc(ndm) real(DP), intent(out):: vgc(ndm,2), egc(ndm) real(DP), intent(in) :: tau(ndm,2) real(DP), intent(out):: vtau(mesh) integer :: i, is, ierr real(DP) :: sx,sc,v1x,v2x,v1c,v2c real(DP) :: v1xup, v1xdw, v2xup, v2xdw, v1cup, v1cdw real(DP) :: v3x, v3c, de_cc, dv1_cc,dv2_cc real(DP) :: segno, arho real(DP) :: rh, zeta, grh2, grho2(2) real(DP),parameter :: eps=1.e-12_dp real(DP), allocatable :: grho(:,:), h(:,:), dh(:), rhoaux(:,:) ! ! First compute the charge and the charge gradient, assumed ! to have spherical symmetry. The gradient is the derivative of ! the charge with respect to the modulus of r. ! allocate(rhoaux(mesh,2),stat=ierr) allocate(grho(mesh,2),stat=ierr) allocate(h(mesh,2),stat=ierr) allocate(dh(mesh),stat=ierr) egc=0.0_dp vgc=0.0_dp do is=1,nspin do i=1, mesh rhoaux(i,is)=(rho(i,is)+rhoc(i)/nspin)/fpi/r2(i) enddo call radial_gradient(rhoaux(1,is),grho(1,is),r,mesh,iflag) enddo if (nspin.eq.1) then ! IF ( dft_is_meta () ) THEN ! ! meta-GGA case ! ! for core correction - not implemented de_cc = 0.0_dp dv1_cc= 0.0_dp dv2_cc= 0.0_dp ! vtau(:) = 0.0_dp ! do i=1,mesh arho=abs(rhoaux(i,1)) segno=sign(1.0_dp,rhoaux(i,1)) if (arho.gt.eps.and.abs(grho(i,1)).gt.eps) then ! ! currently there is a single meta-GGA implemented (tpss) ! that calculates all needed terms (LDA, GGA, metaGGA) ! call tpsscxc ( arho, grho(i,1)**2, tau(i,1)+tau(i,2), & sx, sc, v1x, v2x, v3x, v1c, v2c, v3c ) ! egc(i)=sx+sc+de_cc vgc(i,1)= v1x+v1c + dv1_cc h(i,1) =(v2x+v2c)*grho(i,1)*r2(i) vtau(i) = v3x+v3c else vgc(i,1)=0.0_dp egc(i)=0.0_dp h(i,1)=0.0_dp vtau(i)=0.0_dp endif end do ELSE ! ! GGA case ! do i=1,mesh arho=abs(rhoaux(i,1)) segno=sign(1.0_dp,rhoaux(i,1)) if (arho.gt.eps.and.abs(grho(i,1)).gt.eps) then call gcxc(arho,grho(i,1)**2,sx,sc,v1x,v2x,v1c,v2c) egc(i)=(sx+sc)*segno vgc(i,1)= v1x+v1c h(i,1) =(v2x+v2c)*grho(i,1)*r2(i) ! if (i.lt.4) write(6,'(f20.12,e20.12,2f20.12)') & ! rho(i,1), grho(i,1)**2, & ! vgc(i,1),h(i,1) else vgc(i,1)=0.0_dp egc(i)=0.0_dp h(i,1)=0.0_dp endif end do END IF else ! ! this is the \sigma-GGA case ! do i=1,mesh ! ! NB: the special or wrong cases where one or two charges ! or gradients are zero or negative must ! be detected within the gcxc_spin routine ! ! spin-polarised case ! do is = 1, nspin grho2(is)=grho(i,is)**2 enddo call gcx_spin (rhoaux(i, 1), rhoaux(i, 2), grho2(1), grho2(2), & sx, v1xup, v1xdw, v2xup, v2xdw) rh = rhoaux(i, 1) + rhoaux(i, 2) if (rh.gt.eps) then zeta = (rhoaux (i, 1) - rhoaux (i, 2) ) / rh grh2 = (grho (i, 1) + grho (i, 2) ) **2 call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c) else sc = 0.0_dp v1cup = 0.0_dp v1cdw = 0.0_dp v2c = 0.0_dp endif egc(i)=sx+sc vgc(i,1)= v1xup+v1cup vgc(i,2)= v1xdw+v1cdw h(i,1) =((v2xup+v2c)*grho(i,1)+v2c*grho(i,2))*r2(i) h(i,2) =((v2xdw+v2c)*grho(i,2)+v2c*grho(i,1))*r2(i) ! if (i.lt.4) write(6,'(f20.12,e20.12,2f20.12)') & ! rho(i,1)*2.0_dp, grho(i,1)**2*4.0_dp, & ! vgc(i,1), h(i,2) enddo endif ! ! We need the gradient of h to calculate the last part of the exchange ! and correlation potential. ! do is=1,nspin call radial_gradient(h(1,is),dh,r,mesh,iflag) ! ! Finally we compute the total exchange and correlation energy and ! potential. We put the original values on the charge and multiply ! by e^2 = two to have as output Ry units. do i=1, mesh vgc(i,is)=vgc(i,is)-dh(i)/r2(i) vgc(i,is)=e2*vgc(i,is) if (is.eq.1) egc(i)=e2*egc(i) ! if (is.eq.1.and.i.lt.4) write(6,'(3f20.12)') & ! vgc(i,1) enddo enddo IF ( dft_is_meta () ) vtau(:) = e2*vtau(:) deallocate(dh) deallocate(h) deallocate(grho) deallocate(rhoaux) return end subroutine vxcgc atomic/src/vpack.f900000644000077300007730000000165512341332535015045 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine vpack (ndim, ndimx, nspin, vin, vout, iflag) use kinds, ONLY: DP implicit none integer :: ndim, ndimx, nspin, iflag, n real(DP) :: vin (ndimx * nspin), vout (ndimx * nspin) if (nspin.eq.1.or.ndim.eq.ndimx) return if (iflag.eq.1) then do n = 1, ndim vin (n + ndim) = vin (n + ndimx) vout (n + ndim) = vout (n + ndimx) enddo elseif (iflag.eq. - 1) then do n = ndim, 1, - 1 vin (n + ndimx) = vin (n + ndim) vout (n + ndimx) = vout (n + ndim) enddo do n = ndim + 1, ndimx vin (n) = 0.0_DP vout (n) = 0.0_DP enddo else call errore ('vpack', ' wrong flag ', 1) endif return end subroutine vpack atomic/src/nodenum.f900000644000077300007730000000150612341332535015401 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- subroutine nodeno(snlo,jj1,jj2,nodes,idim1) !---------------------------------------------------------------------------- ! ! routine counts the number of nodes of the wavefunction snlo ! between the points jj1 and jj2 ! use kinds, only : DP implicit none integer :: jj1,jj2,nodes,idim1 ! ! wavefunction array ! real(DP) :: snlo(idim1) integer :: i ! nodes = 0 ! do i = jj1+1,jj2 if ( snlo(i-1) * snlo(i) .lt. 0.0_DP ) nodes = nodes + 1 enddo return end subroutine nodeno atomic/src/int_0_inf_dr.f900000644000077300007730000000303312341332535016263 0ustar giannozzgiannozz! ! Copyright (C) 2004-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- function int_0_inf_dr(f,grid,mesh,nst) !--------------------------------------------------------------- ! ! integral of f from 0 to infinity ! f is given on a logarithmic mesh. ! f(r) is assumed to be proportional to r**nst for small r ! use kinds, only : DP use radial_grids, only: radial_grid_type, series implicit none ! ! I/O variables ! integer, intent(in) :: mesh, nst real(DP), intent(in):: f(mesh) type(radial_grid_type), intent(in) :: grid real(DP) :: int_0_inf_dr ! ! local variables ! real(DP):: fs(4), b(4), sum1 integer :: i ! ! series development: contribution for small r ! if (mesh > grid%mesh) & call errore('int_0_inf_dr','value of mesh is larger than expected',mesh) do i=1,4 fs(i)=f(i)/grid%r(i)**nst end do call series(fs,grid%r,grid%r2,b) int_0_inf_dr = ( b(1)/(nst+1) + grid%r(1)* & (b(2)/(nst+2) + grid%r(1)*b(3)/(nst+3)) ) * grid%r(1)**(nst+1) ! ! simpson integration (logarithmic mesh: dr ==> r dx) ! sum1=0.0_DP do i=1,mesh-2,2 sum1 = sum1 + f(i)*grid%r(i)+4.0_dp*f(i+1)*grid%r(i+1)+f(i+2)*grid%r(i+2) end do int_0_inf_dr = int_0_inf_dr + sum1*grid%dx/3.0_DP return end function int_0_inf_dr atomic/src/compute_potps_new.f900000644000077300007730000001123012341332535017501 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- SUBROUTINE compute_potps_new(ik,v_in,v_out,xc) !-------------------------------------------------------------------------- ! ! This routine computes the local pseudopotential by smoothing the ! all_electron potential. In input it receives, the point ! ik where the cut is done. ! ! The smooth potential has the following form for r < rc ! ! V(r) = A + B * f( q * r) ! ! where f(x) = [a*a*sen(x)/x - sen(a*x)/(a*x)]/[a*a-1] ! ! V,V' and V'' are matched to the ae value in rc and ! both V'(0) and V''(0) vanish. ! ! According to Troulier and Martins this is an optimal choice for ! rapidly converging and transferable potentials. ! use kinds, only: dp use radial_grids, only: ndmx use ld1inc, only: grid IMPLICIT NONE REAL(DP), PARAMETER :: a = .707106781186547 !=sqrt(0.5_dp) ! the parameter defining f(x) REAL(DP) :: & v_in(ndmx), & ! input: the potential to pseudize v_out(ndmx),& ! output: the pseudized potential xc(8) ! output: the coefficients of the fit INTEGER :: & ik ! input: the point corresponding to rc REAL(DP) :: & fae, & ! the value of the all-electron function f1ae, & ! its first derivative f2ae ! the second derivative REAL(DP) :: & AA, & ! the matching value deriv, & ! auxilairy quantities j1(ndmx,2) ! auxiliary functions REAL(DP) :: & deriv_7pts, deriv2_7pts INTEGER :: & n, & ! counter on mesh points nc ! counter on bessel ! ! compute first and second derivative ! fae=v_in(ik) f1ae=deriv_7pts(v_in,ik,grid%r(ik),grid%dx) f2ae=deriv2_7pts(v_in,ik,grid%r(ik),grid%dx) ! ! set the matching value ! AA = f2ae*grid%r(ik)/f1ae ! find the solution call find_matching_x(AA,xc(5)) ! rescale the solution xc(5) = xc(5)/grid%r(ik) xc(4) = sqrt(0.5_dp)*xc(5) ! build the auxiliary functions const and f(x) DO nc=1,2 call sph_bes(ik+1,grid%r,xc(3+nc),0,j1(1,nc)) end do j1(1:ik+1,2) = 0.5_dp * j1(1:ik+1,2) - j1(1:ik+1,1) j1(1:ik+1,1) = 1.0_dp ! determine A and B deriv = 0.5_dp *(j1(ik+1,2)-j1(ik,2))/(grid%r(ik+1)-grid%r(ik)) + & 0.5_dp *(j1(ik,2)-j1(ik-1,2))/(grid%r(ik)-grid%r(ik-1)) xc(2) = f1ae / deriv xc(1) = fae - xc(2) * j1(ik,2) ! ! define the v_out function ! DO n=1,ik v_out(n)=xc(1)*j1(n,1)+xc(2)*j1(n,2) ENDDO DO n=ik+1,grid%mesh v_out(n)=v_in(n) ENDDO RETURN CONTAINS SUBROUTINE find_matching_x(AA,x) real(dp) :: x, AA real(dP) :: aa_min, aa_max, aa_test, xmin, xmax, xtest, dx ! dx = 0.1_dp ! xmin = 0._dp aa_min = 3._dp - AA IF (aa_min < 0._dp) CALL errore('compute_potps_new', & 'unable to find a solution.. try lloc=-1',1) xmax = dx call fz(xmax, AA, aa_max) ! bracket the first solution do while (aa_min * aa_max >0) xmin = xmax aa_min = aa_max xmax = xmin + dx call fz(xmax, AA, aa_max) end do ! refine by bisection do while (abs(aa_max-aa_min) > 1.d-8) xtest= (xmax+xmin)/2.d0 call fz(xtest, AA, aa_test) if (aa_test * aa_max > 0 ) then aa_max = aa_test xmax = xtest else aa_min = aa_test xmin = xtest endif end do x = (xmax+xmin)/2.d0 return END SUBROUTINE find_matching_x ! ! the auxiliary target function x*f''(x)/f'(x)-AA SUBROUTINE fz(x,AA,aa_f) use kinds, only: dp real(dp) :: x, AA, aa_f real(dp) :: fs, f1s, f2s, fac real(dp) :: gs, g1s, g2s, xx fac = 1._dp/(a*a-1._dp) call ffz(x,fs,f1s,f2s) xx = a*x call ffz(xx,gs,g1s,g2s) fs = fac*(a*a*fs-gs) f1s= fac*(a*a*f1s-a*g1s) f2s= fac*(a*a*f2s-a*a*g2s) aa_f = x * f2s / f1s - AA return END SUBROUTINE ! ! the first bessel function and its derivatives SUBROUTINE ffz(x,fs,f1s,f2s) use kinds, only: dp implicit none real(dp) :: x, fs, f1s, f2s fs = (sin(x))/x f1s = (x*cos(x)-sin(x))/x**2 f2s = (-x*x*sin(x) - 2*x*cos(x) + 2*sin(x))/x**3 return END SUBROUTINE ffz END SUBROUTINE compute_potps_new atomic/src/import_upf.f900000644000077300007730000002030512341332535016116 0ustar giannozzgiannozz! ! Copyright (C) 2004-2008 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine import_upf ( ) !--------------------------------------------------------------------- ! ! read "is"-th pseudopotential in the Unified Pseudopotential Format ! from unit "iunps" - convert and copy to internal PWscf variables ! return error code in "ierr" (success: ierr=0) ! ! PWSCF modules ! use constants, only : fpi use kinds, only : dp use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, & nullify_radial_grid, deallocate_radial_grid use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,& zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, & lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, & rhos, phis, which_augfun, lpaw, rmatch_augfun, pawsetup, psipaw use funct, only: set_dft_from_name ! use pseudo_types use paw_type use upf_module ! implicit none ! integer :: iunps, ierr, ibeta, jbeta, kbeta, l, l1, l2 ! ! Local variables ! integer :: nb, ios TYPE (pseudo_upf) :: upf TYPE (radial_grid_type), TARGET :: rgrid ! CALL nullify_pseudo_upf( upf ) CALL nullify_radial_grid( rgrid ) ! ! upf%grid => rgrid is be associated in read_upf ! iunps=2 open(unit=iunps,file=file_pseudo,status='old',form='formatted', & err=100, iostat=ios) 100 call errore('import_upf','open error on file '//file_pseudo,ios) call read_upf(upf, rgrid, ierr, unit=iunps) ! if (ierr>0) & call errore('import_upf','reading pseudo upf',abs(ierr)) ! zval = upf%zp nlcc = upf%nlcc call set_dft_from_name (upf%dft) if (upf%typ.eq.'NC'.OR.upf%typ.eq.'SL') then pseudotype=2 else pseudotype=3 endif lpaw = upf%tpawp etots=upf%etotps lmax = upf%lmax grid%mesh = upf%mesh call allocate_radial_grid(grid, grid%mesh) grid%r (1:grid%mesh) = upf%r (1:upf%mesh) grid%rab(1:grid%mesh) = upf%rab(1:upf%mesh) grid%r2 (1:grid%mesh) = grid%r(1:grid%mesh)**2 grid%sqr(1:grid%mesh) = sqrt(grid%r(1:grid%mesh)) if (.not.upf%has_so) then if (grid%r(1) > 0.0_dp) then ! ! r(i+1) = exp(xmin)/zmesh * exp(i*dx) ! grid%dx=log(grid%r(grid%mesh)/grid%r(1))/(grid%mesh-1) grid%rmax=grid%r(grid%mesh) grid%xmin=log(zed*grid%r(1)) grid%zmesh=zed else ! ! r(i+1) = exp(xmin)/zmesh * ( exp(i*dx) - 1 ) ! grid%dx=log( (grid%r(3)-grid%r(2)) / grid%r(2) ) grid%rmax=grid%r(grid%mesh) grid%zmesh=zed grid%xmin=log(zed*grid%r(2)**2/(grid%r(3)-2.0_dp*grid%r(2))) end if else grid%dx=upf%dx grid%xmin=upf%xmin grid%zmesh=upf%zmesh grid%rmax=exp(grid%xmin+(grid%mesh-1)*grid%dx)/grid%zmesh endif if (abs(exp(grid%xmin+(grid%mesh-1)*grid%dx)/zed-grid%rmax).gt.1.e-6_dp) & call errore('read_pseudoup','mesh not supported',1) nwfs = upf%nwfc nbeta= upf%nbeta lls(1:nbeta)=upf%lll(1:nbeta) if (upf%has_so) then jjs(1:nbeta)=upf%jjj(1:nbeta) else jjs=0.0_dp endif ! ! do nb=1,nbeta ikk(nb)=upf%kbeta(nb) els(nb)=upf%els_beta(nb) rcut(nb)=upf%rcut(nb) rcutus(nb)=upf%rcutus(nb) end do betas(1:grid%mesh, 1:nbeta) = upf%beta(1:upf%mesh, 1:upf%nbeta) bmat(1:nbeta, 1:nbeta) = upf%dion(1:upf%nbeta, 1:upf%nbeta) ! if (pseudotype.eq.3) then qq(1:nbeta,1:nbeta) = upf%qqq(1:upf%nbeta,1:upf%nbeta) do ibeta=1,nbeta do jbeta=ibeta,nbeta kbeta = jbeta * (jbeta-1) / 2 + ibeta if (upf%q_with_l .or. lpaw) then l1=upf%lll(ibeta) l2=upf%lll(jbeta) do l=abs(l1-l2), l1+l2 qvanl(1:upf%mesh,ibeta,jbeta,l)=upf%qfuncl(1:upf%mesh,kbeta,l) if (ibeta /= jbeta) qvanl (1:grid%mesh, jbeta, ibeta, l)= & upf%qfuncl(1:upf%mesh,kbeta,l) enddo qvan(1:upf%mesh,ibeta,jbeta)=upf%qfuncl(1:upf%mesh,kbeta,0) if (ibeta /= jbeta) qvan(1:grid%mesh, jbeta, ibeta)= & upf%qfuncl(1:upf%mesh,kbeta,0) which_augfun='PSQ' else qvan (1:grid%mesh, ibeta, jbeta) = upf%qfunc(1:upf%mesh,kbeta) if (ibeta /= jbeta) qvan (1:grid%mesh, jbeta, ibeta)= & upf%qfunc(1:upf%mesh,kbeta) which_augfun='AE' endif enddo enddo else qq=0.0_dp qvan=0.0_dp endif ! if (upf%nlcc) then rhoc(1:grid%mesh) = upf%rho_atc(1:upf%mesh)*fpi*grid%r2(1:upf%mesh) else rhoc(:) = 0.0_dp end if rhos=0.0_dp rhos (1:grid%mesh,1) = upf%rho_at (1:upf%mesh) !phis(1:grid%mesh,1:nwfs)=upf%chi(1:grid%mesh,1:nwfs) if(upf%has_wfc) then lsave_wfc = .true. phis(1:grid%mesh,1:nbeta)=upf%pswfc(1:grid%mesh,1:nbeta) psipaw(1:grid%mesh,1:nbeta)=upf%aewfc(1:grid%mesh,1:nbeta) endif !!! TEMP lloc = -1 vpsloc(1:grid%mesh) = upf%vloc(1:upf%mesh) !!! ! paw: if (lpaw) then which_augfun = upf%paw%augshape rmatch_augfun = upf%paw%raug call allocate_pseudo_paw( pawsetup, grid%mesh, nbeta, lmax ) CALL nullify_radial_grid( pawsetup%grid ) call allocate_radial_grid(pawsetup%grid,grid%mesh) call set_pawsetup( pawsetup, upf ) endif CALL deallocate_pseudo_upf( upf ) CALL deallocate_radial_grid( rgrid ) end subroutine import_upf SUBROUTINE set_pawsetup(pawset_, upf_) USE kinds, ONLY : DP USE constants, ONLY : fpi USE paw_type, ONLY : paw_t USE pseudo_types, ONLY: pseudo_upf USE ld1_parameters, ONLY: nwfsx USE radial_grids, ONLY : radial_grid_copy USE atomic_paw, ONLY : compute_nonlocal_coeff_ion IMPLICIT NONE TYPE(paw_t), INTENT(INOUT) :: pawset_ TYPE(pseudo_upf), INTENT(IN) :: upf_ REAL(DP), ALLOCATABLE :: ddd_(:,:) INTEGER :: mesh, nbeta,ih,jh,ijh nbeta=upf_%nbeta mesh=upf_%mesh pawset_%augfun=0.0_DP pawset_%augmom=0.0_DP pawset_%enl(:) = 0.0_DP if (upf_%has_so) then pawset_%jj(1:nbeta) = upf_%jjj(1:nbeta) pawset_%rel=2 else pawset_%jj(:) = 0.0_DP pawset_%rel=1 endif pawset_%l(1:nbeta) = upf_%lll(1:nbeta) pawset_%ikk(1:nbeta) = upf_%kbeta(1:nbeta) pawset_%oc(1:nbeta) = upf_%paw%oc(1:nbeta) pawset_%aewfc(1:mesh,1:nbeta) = upf_%aewfc(1:mesh,1:nbeta) pawset_%pswfc(1:mesh,1:nbeta) = upf_%pswfc(1:mesh,1:nbeta) IF (upf_%has_so) & pawset_%aewfc_rel(1:mesh,1:nbeta) = upf_%paw%aewfc_rel(1:mesh,1:nbeta) pawset_%proj(1:mesh,1:nbeta) = upf_%beta(1:mesh,1:nbeta) DO ih = 1,nbeta DO jh = ih,nbeta ijh = jh * (jh-1) / 2 + ih pawset_%augfun(1:mesh,ih,jh,0:upf_%paw%lmax_aug) = & upf_%qfuncl(1:mesh,ijh,0:upf_%paw%lmax_aug) IF ( ih /= jh ) & pawset_%augfun(1:mesh,jh,ih,0:upf_%paw%lmax_aug) = & upf_%qfuncl(1:mesh,ijh,0:upf_%paw%lmax_aug) ENDDO ENDDO pawset_%augmom(1:nbeta,1:nbeta,0:upf_%paw%lmax_aug) = & upf_%paw%augmom(1:nbeta,1:nbeta,0:upf_%paw%lmax_aug) pawset_%aeccharge(1:mesh) = upf_%paw%ae_rho_atc(1:mesh)*fpi*upf_%grid%r2(1:mesh) pawset_%psccharge(1:mesh) = upf_%rho_atc(1:mesh)*fpi*upf_%grid%r2(1:mesh) pawset_%pscharge(1:mesh) = upf_%rho_at(1:mesh) pawset_%aeloc(1:mesh) = upf_%paw%ae_vloc(1:mesh) pawset_%psloc(1:mesh) = upf_%vloc(1:mesh) pawset_%kdiff(1:nbeta,1:nbeta) = 0.0_DP pawset_%dion (1:nbeta,1:nbeta) = upf_%dion(1:nbeta,1:nbeta) pawset_%symbol=upf_%psd pawset_%zval=upf_%zp pawset_%z=upf_%zmesh pawset_%nlcc=upf_%nlcc pawset_%nwfc=upf_%nbeta pawset_%irc=upf_%kkbeta pawset_%lmax=upf_%lmax pawset_%rmatch_augfun=upf_%paw%raug CALL radial_grid_copy(upf_%grid, pawset_%grid) ! ! The kinetic energy must be recalculated ! ALLOCATE(ddd_(nwfsx,nwfsx)) CALL compute_nonlocal_coeff_ion(ddd_, pawset_) pawset_%kdiff(1:nbeta,1:nbeta) = upf_%dion(1:nbeta,1:nbeta)- & ddd_(1:nbeta,1:nbeta) DEALLOCATE(ddd_) END SUBROUTINE set_pawsetup atomic/src/partial_wave_expansion.f900000644000077300007730000001425412341332535020502 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine partial_wave_expansion !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation ! computing logarithmic derivatives for pseudo-potentials ! multiple nonlocal projectors are allowed ! use kinds, only : DP use radial_grids, only : ndmx use io_global, only : stdout use mp, only : mp_bcast use radial_grids, only: series use ld1_parameters, only : nwfsx use ld1inc, only : grid, nld, nbeta, nspin, rel, ikk, file_pawexp, & betas, ddd, qq, lls, jjs, pseudotype, vpstot, vnl, & rpwe, npte, emaxld, eminld, deld, phis, rcutus, rcloc implicit none integer :: & lam, & ! the angular momentum ikrld, & ! index of matching radius nc, & ! counter on logarithmic derivatives nbf, & ! number of b functions n,ie ! generic counters real(DP) :: & norm, norm2,& ! auxiliary variables ze2, & ! the nuclear charge in Ry units jam, & ! the total angular momentum e, & ! the eigenvalue lamsq, & ! combined angular momentum b(0:3), & ! used for starting guess of the solution ddx12 real(DP),allocatable :: & ene(:), & ! the energy grid nnn(:,:), & ! the expansion fraction vaux(:), & ! auxiliary: the potential aux(:), & ! the square of the wavefunction aux2(:), & ! auxiliary wavefunction al(:) ! the known part of the differential equation real(DP), external :: compute_log real(DP), external :: int_0_inf_dr integer :: & ik, jb, & ! auxiliary variables ikmin, & ! minimum value of ik nst, & ! auxiliary for integrals ios, & ! used for I/O control is, ind ! counters on index logical :: found character(len=256) :: flld if (nld == 0 .or. file_pawexp == ' ') return if (nld > nwfsx) call errore('partial_wave_expansion','nld is too large',1) allocate( al(grid%mesh), aux(grid%mesh), aux2(grid%mesh),vaux(grid%mesh) ) ze2=0.0_dp do n=1,grid%mesh if (grid%r(n) > rpwe) go to 10 enddo call errore('partial_wave_expansion','wrong rpwe?',1) 10 ikrld = n-1 write(stdout,'(5x,''Computing the partial wave expansion '')') npte= (emaxld-eminld)/deld + 1 allocate ( nnn(npte,nld) ) allocate ( ene(npte) ) do ie=1,npte ene(ie)=eminld+deld*(ie-1) enddo ikmin=ikrld+5 if (nbeta>0) then do nbf=1,nbeta ikmin=max(ikmin,ikk(nbf)) enddo endif spinloop : & do is=1,nspin nlogdloop : & do nc=1,nld if (rel < 2) then lam=nc-1 jam=0.0_dp else lam=nc/2 if (mod(nc,2)==0) jam=lam-0.5_dp if (mod(nc,2)==1) jam=lam+0.5_dp endif ddx12=grid%dx*grid%dx/12.0_dp nst=(lam+1)*2 nbf=nbeta if (pseudotype == 1) then if (rel < 2 .or. lam == 0 .or. abs(jam-lam+0.5_dp) < 0.001_dp) then ind=1 else if (rel==2 .and. lam>0 .and. abs(jam-lam-0.5_dp)<0.001_dp) then ind=2 endif do n=1,grid%mesh vaux(n) = vpstot(n,is) + vnl(n,lam,ind) enddo nbf=0 else do n=1,grid%mesh vaux(n) = vpstot(n,is) enddo endif do n=1,4 al(n)=vaux(n)-ze2/grid%r(n) enddo call series(al,grid%r,grid%r2,b) energiesloop : & do ie=1,npte e=eminld+deld*(ie-1.0_dp) lamsq=(lam+0.5_dp)**2 ! ! b) find the value of solution s in the first two points ! call start_scheq( lam, e, b, grid, ze2, aux ) do n=1,grid%mesh al(n)=( (vaux(n)-e)*grid%r2(n) + lamsq )*ddx12 al(n)=1.0_dp-al(n) enddo ! ! integrate outward at fixed energy ! call integrate_outward (lam,jam,e,grid%mesh,ndmx,grid,al,b,aux,betas,ddd,& qq,nbf,nwfsx,lls,jjs,ikk,ikmin) ! aux(1:ikmin) = aux(1:ikmin)*grid%sqr(1:ikmin) ! ! calculate the accuracy of the expasion of the solution at ! a given energy in terms of the partial waves at the chosen ! reference energies. ! a vanishing value of nnn indicates a perfect expansion ! aux2(:) = 0.d0 ik=min(ikrld,ikmin) if (mod(ik,2)==0) ik=ik+1 found = .false. do jb=1,nbeta if (lls(jb).eq.lam.and.jjs(jb).eq.jam) then found = .true. IF (grid%r(ik)>max(rcutus(jb),rcloc).and.ie==1) & write(stdout, & '(5x,"R is outside the sphere for l=",i5," j=",f5.2)') lam,jam al(1:ikk(jb))=betas(1:ikk(jb),jb)*aux(1:ikk(jb)) norm = int_0_inf_dr(al,grid,ikk(jb),nst) aux2(1:ik) = aux2(1:ik) + phis(1:ik,jb)*norm endif enddo if( .not. found) then nnn(:,nc) = 0._dp write(stdout, '(7x,a,i3)') "no projector for channel: ", lam cycle nlogdloop endif aux2(ik+1:ikmin) = 0._dp al(1:ik)= aux(1:ik)**2 ! norm=int_0_inf_dr(al,grid,ik,nst) ! al(1:ik)= (aux2(1:ik)-aux(1:ik))**2 norm2=int_0_inf_dr(al,grid,ik,nst) nnn(ie,nc) = norm2/norm ! ! enddo energiesloop enddo nlogdloop flld = trim(file_pawexp) nnn=100.0_DP*nnn call write_efun(flld,nnn,ene,npte,nld) enddo spinloop deallocate(ene) deallocate(nnn) deallocate(vaux, aux, al) return end subroutine partial_wave_expansion atomic/src/dir_outward.f900000644000077300007730000001255212341332535016262 0ustar giannozzgiannozz! ! Copyright (C) 2002 Vanderbilt group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! This routine has been modified in order to be compatible with the ! ld1 code. The numerical algorithm is unchanged. ! ADC Nov 2003 ! ADC Sep 2007 Clean-up ! !------------------------------------------------------------------------- ! subroutine dir_outward(idim1,mesh,lcur,jcur,e0,dx,snl,r,rab,ruae) ! ! subroutine to compute solutions to the full dirac equation ! ! the dirac equation in rydberg units reads: ! ! df(r) k alpha ! ----- = + - f(r) - ( e - v(r) ) ----- g(r) ! dr r 2 ! ! dg(r) k 4 alpha ! ----- = - - g(r) + ( e - v(r) + -------- ) ----- f(r) ! dr r alpha**2 2 ! ! where ! alpha is the fine structure constant ! f(r) is r*minor component ! g(r) is r*major component ! k is quantum number ! k = - (l+1) if j = l+0.5 ! k = + l if j = l-0.5 ! IMPORTANT: on output, snl(:,1) contains the MAJOR component ! snl(:,2) contains the MINOR component ! !---------------------------------------------------------------------------- ! use kinds, only : DP use ld1inc, only : cau_fact, zed implicit none integer :: idim1 real(DP) :: r(idim1), & ! the radial mesh rab(idim1), & ! derivative of the radial mesh ruae(idim1), & ! the all electron potential snl(idim1,2) ! the wavefunction real(DP) :: e0, & ! the starting energy eigenvalue dx, & ! dx mesh value jcur ! the j of the state integer :: mesh, & ! the dimension of the mesh lcur ! the l of the state real(DP) :: tbya, abyt, & zz(idim1,2,2), & yy(idim1,2), & gamma0, & vzero, & f0,f1,f2,g0,g1,g2, & ecur real(DP) :: r2(idim1) integer :: ir, & ! counter kcur ! current k ! ! r o u t i n e i n i t i a l i s a t i o n ! set ( 2 / fine structure constant ) !tbya = 2.0_DP * 137.04_DP tbya = 2.0_DP * cau_fact ! set ( fine structure constant / 2 ) abyt = 1.0_DP / tbya r2=r**2 if (abs(jcur-DBLE(lcur)-0.5_DP)<1.d-8) then kcur = - ( lcur + 1 ) else kcur = lcur endif ! ! set initial upper and lower bounds for the eigen value ecur=e0 ! yy = 0.0_DP ! ! define the zz array ! =================== ! do ir = 1,mesh zz(ir,1,1) = rab(ir) * DBLE(kcur) / r(ir) zz(ir,2,2) = - zz(ir,1,1) zz(ir,1,2) = - rab(ir) * ( ecur - ruae(ir) ) * abyt zz(ir,2,1) = - zz(ir,1,2) + rab(ir) * tbya enddo ! ! =========================================================== ! analytic start up of minor and major components from origin ! =========================================================== ! ! with finite nucleus so potential constant at origin we have ! ! f(r) = sum_n f_n r ** ( ig + n ) ! g(r) = sum_n g_n r ** ( ig + n ) ! ! with ! ! f_n+1 = - (ecur-v(0)) * abyt * g_n / ( ig - kcur + n + 1 ) ! g_n+1 = (ecur-v(0)+tbya**2 ) * abyt * f_n / ( ig + kcur + n + 1) ! ! if kcur > 0 ig = + kcur , f_0 = 1 , g_0 = 0 ! if kcur < 0 ig = - kcur , f_0 = 0 , g_1 = 1 ! !vzero = ruae(1) ! ! set f0 and g0 !if ( kcur .lt. 0 ) then ! ig = - kcur ! f0 = 0 ! g0 = 1 !else ! ig = kcur ! f0 = 1 ! g0 = 0 !endif ! !f1 = - (ecur-vzero) * abyt * g0 / DBLE( ig - kcur + 1 ) !g1 = (ecur-vzero+tbya**2) * abyt * f0 / DBLE( ig + kcur + 1 ) !f2 = - (ecur-vzero) * abyt * g1 / DBLE( ig - kcur + 2 ) !g2 = (ecur-vzero+tbya**2) * abyt * f1 / DBLE( ig + kcur + 2 ) ! ! !do ir = 1,5 ! yy(ir,1) = r(ir)**ig * ( f0 + r(ir) * ( f1 + r(ir) * f2 ) ) ! yy(ir,2) = r(ir)**ig * ( g0 + r(ir) * ( g1 + r(ir) * g2 ) ) !enddo ! ! The following boundary conditions are for the Coulomb nuclear potential ! ADC 05/10/2007 ! vzero = ruae(1)+zed*2.0_DP/r(1) ! gamma0=sqrt(kcur**2-4.0_DP*(abyt*zed)**2) if ( kcur .lt. 0 ) then f0 = (kcur+gamma0)/(2.0_DP*abyt*zed) g0 = 1.0_DP else f0 = 1.0_DP g0 = (kcur-gamma0)/(2.0_DP*abyt*zed) endif f1 = - (ecur-vzero) * abyt * g0 / ( gamma0 - kcur + 1 ) g1 = (ecur-vzero+tbya**2) * abyt * f0 / ( gamma0 + kcur + 1 ) f2 = - (ecur-vzero) * abyt * g1 / ( gamma0 - kcur + 2 ) g2 = (ecur-vzero+tbya**2) * abyt * f1 / ( gamma0 + kcur + 2 ) do ir = 1,5 yy(ir,1) = r(ir)**gamma0 * ( f0 + r(ir) * ( f1 + r(ir) * f2 ) ) yy(ir,2) = r(ir)**gamma0 * ( g0 + r(ir) * ( g1 + r(ir) * g2 ) ) enddo ! =========================== ! outward integration to mesh ! =========================== ! ! fifth order predictor corrector integration routine call cfdsol(zz,yy,6,mesh,idim1) ! ! ======================================================= ! copy the wavefunction ! ======================================================= ! snl=0.0_DP do ir=1,mesh snl(ir,2)=yy(ir,1) snl(ir,1)=yy(ir,2) enddo return end subroutine dir_outward atomic/src/start_scheq.f900000644000077300007730000000312712341332535016255 0ustar giannozzgiannozz! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------- subroutine start_scheq(lam,e,b,grid,ze2,y) !--------------------------------------------------------------- ! ! determines the wave-function in the first two points by ! series developement. It receives as input: ! lam the angular momentum ! e the energy in Ry ! b(0:3) the coefficients of a polynomial that interpolates the ! potential in the first three points ! grid the mesh ! ze2 the zed of the mesh ! in output y(1:2) contains the solution in the first two points ! USE kinds, ONLY : DP USE radial_grids, ONLY : radial_grid_type IMPLICIT NONE TYPE(radial_grid_type), INTENT(IN) :: grid INTEGER, INTENT(IN) :: lam REAL(DP), INTENT(IN) :: b(0:3), e REAL(DP) :: ze2, xl1, x4l6, x6l12, x8l20, b0e, c1, c2, c3, c4, rr1, rr2 REAL(DP) :: y(1:2) INTEGER :: l1 ! ! set up constants and initialize ! l1=lam+1 xl1=lam+1.0_DP x4l6=4.0_dp*lam+6.0_dp x6l12=6.0_dp*lam+12.0_dp x8l20=8.0_dp*lam+20.0_dp ! ! b0e=b(0)-e c1=0.5_dp*ze2/xl1 c2=(c1*ze2+b0e)/x4l6 c3=(c2*ze2+c1*b0e+b(1))/x6l12 c4=(c3*ze2+c2*b0e+c1*b(1)+b(2))/x8l20 rr1=(1.0_dp+grid%r(1)*(c1+grid%r(1)*(c2+grid%r(1)*(c3+grid%r(1)*c4))))*grid%r(1)**l1 rr2=(1.0_dp+grid%r(2)*(c1+grid%r(2)*(c2+grid%r(2)*(c3+grid%r(2)*c4))))*grid%r(2)**l1 y(1)=rr1/grid%sqr(1) y(2)=rr2/grid%sqr(2) return end subroutine start_scheq atomic/src/find_qi.f900000644000077300007730000001105612341332535015346 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine find_qi(logderae,xc,ik,lam,ncn,flag,iok) !-------------------------------------------------------------------------- ! ! This routine finds three values of q such that the ! functions f_l have a logarithmic derivative equal to ! logderae at the point ik ! ! f_l=j_l(r) * r**flag ! use kinds, only:dp use ld1inc, only: grid implicit none integer,parameter :: ncmax=10 ! maximum allowed nc integer :: & ik, & ! input: the point corresponding to rcut ncn, & ! input: the number of qi to compute flag, & ! input: the type of function iok, & ! output: if 0 the calculation in this routine is ok lam ! input: the angular momentum real(DP) :: & xc(ncn),& ! output: the values of qi logderae ! input: the logarithmic derivative real(DP) :: & j1(ncmax),& ! the bessel function in three points qmax,qmin,& ! the limits of the q search logdermax,logdermin,& ! the maximum and minimum logder logder, & ! the actual logder jlmin, jlmax, & ! the value of jl in qmin and qmax compute_log, &! function for log derivative dq, dq_0 ! the step to braket the q integer :: & nc, & ! counter on the q found icount, & ! too many iterations icount1, & ! too many iterations imax,& ! maximum number of iteration to braket iq ! counter on iteration iok=0 if (ncn.gt.ncmax) & call errore('find_qi','ncn is too large',1) if (flag.eq.0.and.lam.ne.0) & call errore('find_qi','lam too large for this iflag',1) if (lam.gt.6) & call errore('find_qi','l not programmed',1) ! ! fix deltaq and the maximum step number ! dq_0=0.05_dp imax=600 ! ! prepare for the first iteration. For too small q the function could ! have noise. ! qmax=0.5_dp call sph_bes(7,grid%r(ik-3),qmax,lam,j1) j1(1:7) = j1(1:7)*grid%r(ik-3:ik+3)**flag logdermax=compute_log(j1,grid%r(ik),grid%dx)-logderae jlmax = j1(4) icount=0 do nc=1,ncn ! ! bracket the zero ! icount1=0 200 dq=dq_0 qmin=qmax logdermin=logdermax jlmin = jlmax do iq=1,imax qmax=qmin+dq call sph_bes(7,grid%r(ik-3),qmax,lam,j1) j1(1:7) = j1(1:7)*grid%r(ik-3:ik+3)**flag logdermax=compute_log(j1,grid%r(ik),grid%dx)-logderae jlmax = j1(4) ! ! the zero has been bracketed? ! if ( jlmin * jlmax .gt. 0.0_dp ) then ! far from an asintote ! if (logdermax*logdermin.lt.0.0_dp) goto 100 ! qmin = qmax logdermin=logdermax jlmin = jlmax else if (logdermax*logdermin.lt.0.0_dp) then qmin = qmax logdermin=logdermax jlmin = jlmax else dq = 0.5_dp * dq end if end if enddo call infomsg ('find_qi','qmax not found ') iok=1 return 100 continue ! ! start bisection loop ! xc(nc)=qmin+(qmax-qmin)/2.0_dp call sph_bes(7,grid%r(ik-3),xc(nc),lam,j1) j1(1:7) = j1(1:7)*grid%r(ik-3:ik+3)**flag logder=compute_log(j1,grid%r(ik),grid%dx)-logderae if (logder*logdermin.lt.0.0_dp) then qmax=xc(nc) logdermax=logder else qmin=xc(nc) logdermin=logder endif ! ! avoid the asintotes ! if (abs(logdermin-logdermax).gt.1.e3_dp) then qmax=xc(nc) logdermax=logder icount1=icount1+1 if (icount1<20) then goto 200 else call errore('find_q','problem finding q',1) endif endif ! ! check for convergence ! icount=icount+1 if (icount>1000) call errore('find_q','too many iterations',1) if (abs(logdermax-logdermin).gt.1.e-8_dp) goto 100 enddo return end subroutine find_qi function compute_log(j1,rj,dx) use kinds, only : DP implicit none real(DP) :: & compute_log, & deriv_7pts, & dx, & j1(7), & rj(2) ! compute_log=(j1(2)-j1(1))*2.0_dp/( (rj(2)-rj(1))*(j1(2)+j1(1)) ) compute_log=deriv_7pts(j1,4,rj(1),dx)/j1(4) return end function compute_log atomic/src/scf.f900000644000077300007730000001125412341332535014510 0ustar giannozzgiannozz! ! Copyright (C) 2004i-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------- SUBROUTINE scf(ic) !--------------------------------------------------------------- ! ! this routine performs the atomic self-consistent procedure ! self-interaction-correction allowed ! USE kinds, ONLY : dp USE funct, ONLY : dft_is_meta USE radial_grids, ONLY : ndmx USE constants, ONLY: e2 USE ld1inc, ONLY : grid, zed, psi, isic, vpot, vh, vxt, rho, iter, & lsd, rel, latt, enne, beta, nspin, tr2, eps0, & nwf, nn, ll, jj, enl, oc, isw, core_state, frozen_core, & tau, vtau, vsic, vsicnew, vhn1, egc, relpert, noscf IMPLICIT NONE INTEGER, INTENT(in) :: ic LOGICAL:: meta, conv INTEGER:: nerr, nstop, n, i, is, id, nin real(DP) :: vnew(ndmx,2), vtaunew(ndmx), rhoc1(ndmx), ze2 INTEGER, PARAMETER :: maxter=200 real(DP), PARAMETER :: thresh=1.0e-10_dp ! ! meta = dft_is_meta() ze2 = - zed * e2 rhoc1=0.0_dp IF (.not.frozen_core.or.ic==1) psi=0.0_dp DO iter=1,maxter nerr=0 vnew=vpot vtaunew=vtau DO n=1,nwf IF (oc(n) >= 0.0_dp) THEN IF (ic==1.or..not.frozen_core.or..not.core_state(n)) THEN is=isw(n) IF (isic /= 0 .and. iter > 1) vnew(:,is)=vpot(:,is)-vsic(:,n) IF (rel == 0) THEN IF ( meta ) THEN CALL lschps_meta (2, zed, thresh, grid, nin, nn(n), ll(n),& enl(n), vnew(1,is), vtaunew, psi(1,1,n), nstop) ELSE CALL ascheq (nn(n),ll(n),enl(n),grid%mesh,grid,vnew(1,is),& ze2,thresh,psi(1,1,n),nstop) END IF ELSEIF (rel == 1) THEN IF ( meta ) THEN CALL lschps_meta (1, zed, thresh, grid, nin, nn(n), ll(n),& enl(n), vnew(1,is), vtaunew, psi(1,1,n), nstop) ELSE CALL lschps (1, zed, thresh, grid, nin, nn(n), ll(n),& enl(n), vnew(1,is), psi(1,1,n), nstop) END IF IF (nstop>0.and.oc(n)<1.e-10_DP) nstop=0 ELSEIF (rel == 2) THEN CALL dirsol (ndmx,grid%mesh,nn(n),ll(n),jj(n),iter,enl(n), & thresh,grid,psi(1,1,n),vnew(1,is),nstop) ELSE CALL errore('scf','relativistic not programmed',1) ENDIF ! write(6,*) nn(n),ll(n),enl(n) ! if (nstop /= 0) write(6,'(4i6)') iter,nn(n),ll(n),nstop nerr=nerr+nstop ENDIF ELSE enl(n)=0.0_dp psi(:,:,n)=0.0_dp ENDIF ENDDO ! ! calculate charge density (spherical approximation) ! rho=0.0_dp IF (noscf) GOTO 500 DO n=1,nwf DO i=1,grid%mesh rho(i,isw(n))=rho(i,isw(n))+oc(n)*(psi(i,1,n)**2+psi(i,2,n)**2) ENDDO ENDDO ! ! calculate kinetc energy density (spherical approximation) ! IF ( meta ) CALL kin_e_density (ndmx, grid%mesh, nwf, & ll, oc, psi, grid%r, grid%r2, grid%dx, tau) ! ! calculate new potential ! CALL new_potential ( ndmx, grid%mesh, grid, zed, vxt, & lsd, .false., latt, enne, rhoc1, rho, vh, vnew, 1 ) ! ! calculate SIC correction potential (if present) ! IF (isic /= 0) THEN DO n=1,nwf IF (oc(n) >= 0.0_dp) THEN is=isw(n) CALL sic_correction(n,vhn1,vsicnew,egc) ! ! use simple mixing for SIC correction ! vsic(:,n) = (1.0_dp-beta)*vsic(:,n)+beta*vsicnew(:) ENDIF ENDDO ENDIF ! ! mix old and new potential ! id=3 IF (isic /= 0 .and. relpert) id=1 ! CALL vpack(grid%mesh,ndmx,nspin,vnew,vpot,1) CALL dmixp(grid%mesh*nspin,vnew,vpot,beta,tr2,iter,id,eps0,conv,maxter) CALL vpack(grid%mesh,ndmx,nspin,vnew,vpot,-1) ! write(6,*) iter, eps0 ! ! mix old and new metaGGA potential - use simple mixing ! IF ( meta ) vtau(:) = (1.0_dp-beta)*vtaunew(:)+beta*vtau(:) ! 500 IF (noscf) THEN conv=.true. eps0=0.0_DP ENDIF IF (conv) THEN IF (nerr /= 0) CALL infomsg ('scf','warning: at least one error in KS equations') GOTO 45 ENDIF ENDDO CALL infomsg('scf','warning: convergence not achieved') 45 RETURN END SUBROUTINE scf atomic/src/lderivps.f900000644000077300007730000001141412341332535015563 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine lderivps !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation ! computing logarithmic derivatives for pseudo-potentials ! multiple nonlocal projectors are allowed ! use kinds, only : DP use radial_grids, only : ndmx use io_global, only : stdout use mp, only : mp_bcast use radial_grids, only: series use ld1_parameters, only : nwfsx use ld1inc, only : grid, nld, nbeta, nspin, rel, ikk, file_logderps, & betas, ddd, qq, lls, jjs, pseudotype, vpstot, vnl, & rlderiv, npte, emaxld, eminld, deld implicit none integer :: & lam, & ! the angular momentum ikrld, & ! index of matching radius nc, & ! counter on logarithmic derivatives nbf, & ! number of b functions n,ie ! generic counters real(DP) :: & ze2, & ! the nuclear charge in Ry units jam, & ! the total angular momentum e, & ! the eigenvalue lamsq, & ! combined angular momentum ddx12, & ! b(0:3) ! used for starting guess of the solution real(DP),allocatable :: & ene(:), & ! the energy mesh dlchis(:,:), & ! the logarithmic derivatives vaux(:), & ! auxiliary: the potential aux(:), & ! the square of the wavefunction al(:) ! the known part of the differential equation real(DP), external :: compute_log real(DP), external :: int_0_inf_dr integer :: & ikmin, & ! minimum value of ik ios, & ! used for I/O control is, ind ! counters on index character(len=256) :: flld if (nld == 0 .or. file_logderps == ' ') return if (nld > nwfsx) call errore('lderivps','nld is too large',1) allocate( al(grid%mesh), aux(grid%mesh), vaux(grid%mesh) ) ze2=0.0_dp do n=1,grid%mesh if (grid%r(n) > rlderiv) go to 10 enddo call errore('lderivps','wrong rlderiv?',1) 10 ikrld = n-1 write(stdout,'(5x,''Computing logarithmic derivative in'',f10.5)') & (grid%r(ikrld)+grid%r(ikrld+1))*0.5_dp npte= (emaxld-eminld)/deld + 1 allocate ( dlchis(npte,nld) ) allocate ( ene(npte) ) do ie=1,npte ene(ie)= eminld+deld*(ie-1) enddo ikmin=ikrld+5 if (nbeta>0) then do nbf=1,nbeta ikmin=max(ikmin,ikk(nbf)) enddo endif do is=1,nspin do nc=1,nld if (rel < 2) then lam=nc-1 jam=0.0_dp else lam=nc/2 if (mod(nc,2)==0) jam=lam-0.5_dp if (mod(nc,2)==1) jam=lam+0.5_dp endif ddx12=grid%dx*grid%dx/12.0_dp nbf=nbeta if (pseudotype == 1) then if (rel < 2 .or. lam == 0 .or. abs(jam-lam+0.5_dp) < 0.001_dp) then ind=1 else if (rel==2 .and. lam>0 .and. abs(jam-lam-0.5_dp)<0.001_dp) then ind=2 endif do n=1,grid%mesh vaux(n) = vpstot(n,is) + vnl(n,lam,ind) enddo nbf=0 else do n=1,grid%mesh vaux(n) = vpstot(n,is) enddo endif do n=1,4 al(n)=vaux(n)-ze2/grid%r(n) enddo call series(al,grid%r,grid%r2,b) do ie=1,npte e=ene(ie) lamsq=(lam+0.5_dp)**2 ! ! b) find the value of solution s in the first two points ! call start_scheq( lam, e, b, grid, ze2, aux ) do n=1,grid%mesh al(n)=( (vaux(n)-e)*grid%r2(n) + lamsq )*ddx12 al(n)=1.0_dp-al(n) enddo call integrate_outward (lam,jam,e,grid%mesh,ndmx,grid,al,b,aux,betas,ddd,& qq,nbf,nwfsx,lls,jjs,ikk,ikmin) ! ! compute the logarithmic derivative and save in dlchi ! do n=-3,3 aux(ikrld+n)= aux(ikrld+n)*grid%sqr(ikrld+n) enddo dlchis(ie,nc)=compute_log(aux(ikrld-3),grid%r(ikrld),grid%dx) enddo enddo if (nspin == 2 .and. is == 1) then flld = trim(file_logderps)//'up' else if (nspin == 2 .and. is == 2) then flld = trim(file_logderps)//'dw' else flld = trim(file_logderps) end if call write_efun(flld,dlchis,ene,npte,nld) ! enddo deallocate(ene) deallocate(dlchis) deallocate(vaux, aux, al) return end subroutine lderivps atomic/src/ascheqps.f900000644000077300007730000002222712341332535015546 0ustar giannozzgiannozz! ! Copyright (C) 2004-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine ascheqps ( nam, lam, jam, e0, mesh, ndm, grid, vpot, thresh,& y, beta, ddd, qq, nbeta, nwfx, lls, jjs, ikk, nstop ) !--------------------------------------------------------------- ! ! numerical integration of a generalized radial schroedinger equation, ! using Numerov with outward and inward integration and matching. ! Works for both norm-conserving nonlocal and US pseudopotentials ! Requires in input a good estimate "e0" of the energy ! use io_global, only : stdout use kinds, only : DP use radial_grids, only: radial_grid_type, series implicit none type(radial_grid_type), intent(in) :: grid integer, intent(in) :: & nam, & lam, & ! l angular momentum mesh,& ! size of radial mesh ndm, & ! maximum radial mesh nbeta,& ! number of beta function nwfx, & ! maximum number of beta functions ikk(nbeta),&! for each beta the point where it become zero lls(nbeta) ! for each beta the angular momentum real(DP), intent(in) :: & jam, & ! j angular momentum vpot(mesh),& ! the local potential thresh, & ! precision of eigenvalue jjs(nwfx), & ! the j angular momentum beta(ndm,nwfx), & ! the beta functions ddd(nwfx,nwfx),qq(nwfx,nwfx) ! parameters for computing B_ij real(DP), intent(inout) :: & e0, & ! output eigenvalue y(mesh) ! the output solution integer, intent(out) :: & nstop ! error code, used to check the behavior of the routine ! ! the local variables ! integer :: & ndcr, & ! number of required nodes n1, n2, & ! counters ikl ! auxiliary variables real(DP) :: & work(nbeta),& ! auxiliary space e, & ! energy ddx12, & ! dx**2/12 used for Numerov integration sqlhf, & ! the term for angular momentum in equation ze2, & ! possible coulomb term aroun the origin (set 0) b(0:3), & ! coefficients of taylor expansion of potential eup,elw, & ! actual energy interval ymx, & ! the maximum value of the function fe,integ,dfe,de, &! auxiliary for numerov computation of e eps, & ! the epsilon of the delta e yln, xp, expn,& ! used to compute the tail of the solution int_0_inf_dr ! integral function real(DP), allocatable :: & fun(:), & ! integrand function f(:), & ! the f function el(:),c(:) ! auxiliary for inward integration integer, parameter :: & maxter=100 ! maximum number of iterations integer :: & n, & ! counter on mesh points iter,& ! counter on iteration ik, & ! matching point ns, & ! counter on beta functions l1, & ! lam+1 nst, & ! used in the integration routine ierr, & ncross,& ! actual number of nodes nstart ! starting point for inward integration logical, save :: first(0:10,0:10) = .true. if (mesh.ne.grid%mesh) & call errore('compute_solution','mesh dimension is not as expected',1) ! ! set up constants and allocate variables the ! allocate(fun(mesh), stat=ierr) allocate(f(mesh), stat=ierr) allocate(el(mesh), stat=ierr) allocate(c(mesh), stat=ierr) nstop=0 nstart=0 e=e0 ! write(6,*) 'entering ', nam,lam, e eup=0.3_DP*e elw=1.3_dp*e ndcr=nam-lam-1 ! write(6,*) 'entering ascheqps', vpot(mesh-20)*grid%r(mesh-20) ddx12=grid%dx*grid%dx/12.0_dp l1=lam+1 nst=l1*2 sqlhf=(DBLE(lam)+0.5_dp)**2 ! ! series developement of the potential near the origin ! do n=1,4 y(n)=vpot(n) enddo call series(y,grid%r,grid%r2,b) ! write(stdout,*) 'enter lam,eup,elw,e',lam,nbeta,eup,elw,e ! ! set up the f-function and determine the position of its last ! change of sign ! f < 0 (approximatively) means classically allowed region ! f > 0 " " " forbidden " ! do iter=1,maxter ! write(6,*) 'starting iter', iter, elw, e, eup ik=1 f(1)=ddx12*(grid%r2(1)*(vpot(1)-e)+sqlhf) do n=2,mesh f(n)=ddx12*(grid%r2(n)*(vpot(n)-e)+sqlhf) if( f(n).ne.sign(f(n),f(n-1)).and.n.lt.mesh-5 ) ik=n enddo ! if (ik.eq.0.and.nbeta.eq.0) ik=mesh*3/4 if (ik.eq.1.or.grid%r(ik)>4.0_DP) ik=mesh*3/4 if(ik.ge.mesh-2) then do n=1,mesh write(stdout,*) grid%r(n), vpot(n), f(n) enddo call errore('compute_solution', 'No point found for matching',1) endif ! ! determine if ik is sufficiently large ! do ns=1,nbeta if (lls(ns).eq.lam .and. jjs(ns).eq.jam .and. ikk(ns).gt.ik) ik=ikk(ns)+3 enddo ! ! if everything is ok continue the integration and define f ! do n=1,mesh f(n)=1.0_dp-f(n) enddo ! ! determination of the wave-function in the first two points by ! series developement ! ! no coulomb divergence in the origin for a pseudopotential ze2=0.d0 call start_scheq( lam, e, b, grid, ze2, y ) ! ! outward integration before ik ! call integrate_outward (lam,jam,e,mesh,ndm,grid,f,b,y,beta,ddd,qq,& nbeta,nwfx,lls,jjs,ikk,ik) ncross=0 ymx=0.0_dp do n=2,ik-1 if ( y(n) .ne. sign(y(n),y(n+1)) ) ncross=ncross+1 ymx=max(ymx,abs(y(n+1))) end do ! ! If at this point the number of nodes is wrong it means that something ! is probably wrong in the calling routines. A ghost might be present ! in the pseudopotential. With a nonlocal pseudopotential there is no ! node theorem so strictly speaking the following instructions are ! wrong but sometimes they help so we keep them here. ! if( ndcr /= ncross .and. first(nam,lam) ) then write(stdout,"(/,7x,'Warning: n=',i1,', l=',i1,' expected ',i1,' nodes,',& & ' found ',i1)") nam,lam,ndcr,ncross write(stdout,'(7x,a,/,7x,a,/)') 'Setting wfc to zero for this iteration',& '(This warning will only be printed once per wavefunction)' first(nam,lam) = .false. endif if(ndcr < ncross) then ! ! too many crossings. e is an upper bound to the true eigenvalue. ! increase abs(e) ! eup=e e=0.9_dp*elw+0.1_dp*eup ! write(6,*) 'too many crossing', ncross, ndcr ! call errore('aschqps','wrong number of nodes. Probably a Ghost?',1) y=0.0_DP ymx=0.0_dp go to 300 else if (ndcr > ncross) then ! ! too few crossings. e is a lower bound to the true eigenvalue. ! decrease abs(e) ! elw=e e=0.9_dp*eup+0.1_dp*elw ! write(6,*) 'too few crossing', ncross, ndcr ! call errore('aschqps','wrong number of nodes. Probably a Ghost?',1) y=0.0_DP ymx=0.0_dp go to 300 end if ! ! inward integration up to ik ! call integrate_inward(e,mesh,ndm,grid,f,y,c,el,ik,nstart) ! ! if necessary, improve the trial eigenvalue by the cooley's ! procedure. jw cooley math of comp 15,363(1961) ! fe=(12.0_dp-10.0_dp*f(ik))*y(ik)-f(ik-1)*y(ik-1)-f(ik+1)*y(ik+1) ! ! audjust the normalization if needed ! if(ymx.ge.1.0e10_dp) y=y/ymx ! ! calculate the normalization ! do n1=1,nbeta if (lam.eq.lls(n1).and.abs(jam-jjs(n1)).lt.1.e-7_dp) then ikl=ikk(n1) do n=1,ikl fun(n)=beta(n,n1)*y(n)*grid%sqr(n) enddo work(n1)=int_0_inf_dr(fun,grid,ikl,nst) else work(n1)=0.0_dp endif enddo do n=1,nstart fun(n)= y(n)*y(n)*grid%r(n) enddo integ=int_0_inf_dr(fun,grid,nstart,nst) do n1=1,nbeta do n2=1,nbeta integ = integ + qq(n1,n2)*work(n1)*work(n2) enddo enddo dfe=-y(ik)*f(ik)/grid%dx/integ de=-fe*dfe eps=abs(de/e) ! write(6,'(i5, 3f20.12)') iter, e, de if(abs(de).lt.thresh) go to 600 if(eps.gt.0.25_dp) de=0.25_dp*de/eps if(de.gt.0.0_dp) elw=e if(de.lt.0.0_dp) eup=e e=e+de if(e.gt.eup) e=0.9_dp*eup+0.1_dp*elw if(e.lt.elw) e=0.9_dp*elw+0.1_dp*eup 300 continue enddo nstop=1 if (nstart==0) goto 900 600 continue ! ! exponential tail of the solution if it was not computed ! if (nstart.lt.mesh) then do n=nstart,mesh-1 if (y(n) == 0.0_dp) then y(n+1)=0.0_dp else yln=log(abs(y(n))) xp=-sqrt(12.0_dp*abs(1.0_dp-f(n))) expn=yln+xp if (expn.lt.-80.0_dp) then y(n+1)=0.0_dp else y(n+1)=sign(exp(expn),y(n)) endif endif enddo endif ! ! normalize the eigenfunction as if they were norm conserving. ! If this is a US PP the correct normalization is done outside this ! routine. ! do n=1,mesh el(n)=grid%r(n)*y(n)*y(n) enddo integ=int_0_inf_dr(el,grid,mesh,nst) if (integ>0.0_DP) then integ=sqrt(integ) do n=1,mesh y(n)=grid%sqr(n)*y(n)/integ enddo e0=e else nstop=1 endif 900 continue deallocate(el) deallocate(f ) deallocate(c ) deallocate(fun ) return end subroutine ascheqps atomic/src/dvex.f900000644000077300007730000000356212341332535014706 0ustar giannozzgiannozz!-------------------------------------------------------------------- subroutine dvex(nu,dvy) !-------------------------------------------------------------------- ! USE kinds, ONLY: DP USE constants, ONLY: e2 USE ld1inc, ONLY: nwf, psi, ll, oc, sl3, nspin, isw, grid use radial_grids, only: ndmx, hartree implicit none ! ! I/O variables ! integer :: nu real (DP) :: dvy(ndmx) ! ! local variables ! integer :: i, mu, l0, l1, l2, l3 real (DP) :: wrk(ndmx), wrk1(ndmx) real (DP) :: fac, sss, ocs, doc, half ! do i=1,grid%mesh dvy(i)=0.0d0 end do l1 = ll(nu) half = 2.d0 * l1 + 1.d0 do mu=1,nwf ! ! only wfc with the same spin contribute to exchange term ! if (isw(mu) /= isw(nu) ) cycle ocs = oc(mu) * (0.5d0 * nspin) ! write (*,*) mu, oc(mu), ocs if ( mu == nu ) then doc = 0.d0 if( (l1 /= 0) .and. (ocs > 0.d0) ) then i = int(ocs) doc = (i*(2.d0*ocs-i-1.d0)/(half-1.d0) - ocs*ocs/half) * half/ocs end if ocs = ocs + doc ! if (doc /= 0.d0) write (*,*) "DOC ",nu, doc end if ! l2 = ll(mu) l0=abs(l1-l2) do i=1,grid%mesh wrk(i) = psi(i,1,mu)*psi(i,1,nu) end do do l3=l0,l1+l2 sss = sl3(l1,l2,l3) ! write (*,*) l1,l2,l3,sss if (abs(sss).gt.1.0d-10) then call hartree(l3,l1+l2+2,grid%mesh,grid,wrk,wrk1) fac =-e2*ocs*sss/2.0d0 do i=1,grid%mesh dvy(i)= dvy(i) + fac*wrk1(i)*psi(i,1,mu) end do end if end do !- spurious hartree part if (mu == nu ) then call hartree(0,2,grid%mesh,grid,wrk,wrk1) fac = doc*e2 do i=1,grid%mesh dvy(i)= dvy(i) + fac*wrk1(i)*psi(i,1,mu) end do end if end do return end subroutine dvex atomic/src/read_pseudo_ncpp.f900000644000077300007730000001542612341332535017254 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine read_pseudo_ncpp (file_pseudo,zed,grid,ndmx,& dft,lmax,lloc,zval,nlcc,rhoc,vnl,vpsloc,rel) !----------------------------------------------------------------------- ! use kinds, only : DP use constants, only : fpi use radial_grids, only: radial_grid_type, do_mesh implicit none ! ! I/O variables ! type (radial_grid_type), intent(out):: grid ! integer :: & ndmx, & ! input: the mesh dimensions rel, & ! input: rel=2 for spin-orbit pseudopotential mesh,& ! output: the number of mesh points lmax,& ! output: the maximum angular momentum lloc ! output: the local potential real(DP) :: & zed, & ! input: the atomic charge zval, & ! output: the valence charge ! xmin,dx, & ! output: the mesh ! rmax, & ! output: the maximum mesh value ! r(ndmx),r2(ndmx), & ! output: the mesh ! rab(ndmx), & ! output: derivative of the mesh ! sqr(ndmx), & ! output: the square root of the mesh vnl(ndmx,0:3,2), & ! output: the potential in numerical form vpsloc(ndmx), & ! output: the local pseudopotential rhoc(ndmx) ! output: the core charge real(DP) :: xmin, dx, rmax ! auxiliary mesh data logical :: & nlcc ! output: if true the pseudopotential has nlcc character :: & file_pseudo*20, & ! input: the file with the pseudopotential dft*20 ! output: the type of xc integer :: & ios, i, l, k, ir, iunps, nbeta,nlc,nnl real(DP) :: & vnloc, a_core, b_core, alfa_core, & cc(2),alpc(2),alc(6,0:3),alps(3,0:3) real(DP), external :: qe_erf logical :: & bhstype, numeric character(len=3) cdum iunps=2 open(unit=iunps,file=file_pseudo,status='old',form='formatted', & err=100, iostat=ios) 100 call errore('read_pseudo_ncpp','open error on file '//file_pseudo,ios) ! ! reads the starting lines ! read( iunps, '(a)', end=300, err=300, iostat=ios ) dft if (dft(1:2).eq.'**') dft='LDA' if (dft(1:17).eq.'slater-pz-ggx-ggc') dft='PW' read ( iunps, *, err=300, iostat=ios ) cdum, & zval, lmax, nlc, nnl, nlcc, & lloc, bhstype if ( nlc.gt.2 .or. nnl.gt.3) & call errore( 'read_pseudo_ncpp','Wrong nlc or nnl', 1) if ( nlc .lt.0 .or. nnl .lt. 0 ) & call errore( 'read_pseudo_ncpp','nlc or nnl < 0 ? ', 1 ) if ( zval.le.0.0_dp ) & call errore( 'read_pseudo_ncpp','Wrong zval ', 1 ) ! ! In numeric pseudopotentials both nlc and nnl are zero. ! numeric = nlc.le.0 .and. nnl.le.0 if (lloc.eq.-1000) lloc=lmax if (.not.numeric) then read( iunps, *, err=300, iostat=ios ) & ( alpc(i), i=1, 2 ), ( cc(i), i=1,2 ) if ( abs(cc(1)+cc(2)-1.0_dp).gt.1.0e-6_dp) call errore & ('read_pseudo_ncpp','wrong pseudopotential coefficients',1) do l = 0, lmax read ( iunps, *, err=300, iostat=ios ) & ( alps(i,l),i=1,3 ), (alc(i,l),i=1,6) enddo if (nlcc) then read( iunps, *, err=300, iostat=ios ) a_core, & b_core, alfa_core if (alfa_core.le.0.0_dp) & call errore('read_pseudo_ncpp','nlcc but alfa=0',1) endif if (cc(2).ne.0.0_dp.and.alpc(2).ne.0.0_dp.and.bhstype) then call bachel(alps,alc,1,lmax) endif endif ! ! read the mesh parameters ! read( iunps, *, err=300, iostat=ios ) zed, xmin, dx, mesh, nbeta rmax=exp( (mesh-1)*dx+xmin )/zed ! ! and generate the mesh: this overwrites the mesh defined in the ! input parameters ! call do_mesh(rmax,zed,xmin,dx,0,grid) if (mesh.ne.grid%mesh) & call errore('read_pseudo_ncpp','something wrong in mesh',1) ! ! outside this routine all pseudo are numeric: construct vnl and ! core charge ! if (.not.numeric) then ! ! obsolescent format with analytical coefficients ! read( iunps, '(a)', err=300, iostat=ios ) cdum if (nlcc) then do ir=1, mesh rhoc(ir)=(a_core+b_core*grid%r2(ir))*exp(-alfa_core*grid%r2(ir)) & *grid%r2(ir)*fpi enddo else rhoc=0.0_dp endif do l=0,lmax do ir=1,mesh vnloc = 0.0_dp do k=1,3 vnloc = vnloc + exp(-alps(k,l)*grid%r2(ir))* & ( alc(k,l) + grid%r2(ir)*alc(k+3,l) ) enddo ! ! NB: the factor 2 converts from hartree to rydberg ! spin-orbit not implemented for analytical PP ! vnl(ir,l,1) = 2.0_dp*vnloc enddo enddo do ir=1,mesh vpsloc(ir) = -2.0_dp*zval/grid%r(ir)* & ( cc(1)*qe_erf(grid%r(ir)*sqrt(alpc(1))) & + cc(2)*qe_erf(grid%r(ir)*sqrt(alpc(2))) ) end do endif if (numeric) then ! ! pseudopotentials in numerical form ! do l = 0, lmax read( iunps, '(a)', err=300, iostat=ios ) cdum read( iunps, *, err=300, iostat=ios ) & (vnl(ir,l,1),ir=1,mesh) if (rel ==2 .and. l > 0) then ! read( iunps, '(a)', err=300, iostat=ios ) cdum read( iunps, *, err=300, iostat=ios ) & (vnl(ir,l,2),ir=1,mesh) endif enddo ! ! the local part is subtracted from the non-local part ! and stored in vpsloc - just for consistency ! if (lloc == -1) then read( iunps, '(a)', err=300, iostat=ios ) read( iunps, *, err=300, iostat=ios ) & (vpsloc(ir),ir=1,mesh) else if (rel < 2) then vpsloc(1:mesh) = vnl(1:mesh,lloc,1) else vpsloc(1:mesh) = (l*vnl(1:mesh,lloc,1)+(l+1)*vnl(1:mesh,lloc,2)) / & (2*l+1) end if do l=0,lmax vnl(1:mesh,l,1) = vnl(1:mesh,l,1) - vpsloc(1:mesh) if (rel == 2) vnl(1:mesh,l,2) = vnl(1:mesh,l,2) - vpsloc(1:mesh) end do ! if(nlcc) then read( iunps, *, err=300, iostat=ios ) & ( rhoc(ir), ir=1,mesh ) do ir=1, mesh rhoc(ir)=rhoc(ir)*grid%r2(ir)*fpi enddo else rhoc=0.0_dp endif endif 300 call errore('read_pseudo_ncpp','reading pseudofile',abs(ios)) ! ! all the components of the nonlocal potential beyond lmax are taken ! equal to the local part ! do l=lmax+1,3 vnl(1:mesh,l,1)=vpsloc(1:mesh) if (rel ==2 .and. l > 0) vnl(1:mesh,l,2)=vpsloc(1:mesh) enddo close(iunps) return end subroutine read_pseudo_ncpp atomic/src/pseudovloc.f900000644000077300007730000001171312341332535016120 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine pseudovloc !-------------------------------------------------------------------------- ! ! This routine generate a local pseudopotential ! The output of the routine are: ! vpsloc: the local pseudopotential ! use kinds, only : DP use radial_grids, only : ndmx use io_global, only : stdout use ld1inc, only : lloc, rcloc, grid, vpot, vpsloc, rel, nsloc, & phis, els, chis, psipsus, & jjs, nstoae, enls, new, psi, enl, rcut, psipaw, & psipaw_rel implicit none integer :: & nwf0, & ! used to specify the all electron function nst, & ! auxiliary ik ! the point corresponding to rc real(DP) :: & xc(8), & ! the coefficients of the fit vaux(ndmx,2), & ! keeps the potential psi_in(ndmx) ! auxiliary integer :: & n, & ! counter on mesh points ns, & ! auxiliary indi,rep, & ! auxiliary indns(0:1) ! auxiliary if (lloc < 0) then ! ! Compute the potential by smoothing the AE potential ! ! Compute the ik which correspond to this cutoff radius ! write(stdout, & "(/,5x,' Generating local potential from pseudized AE potential:',& & /,5x,' Matching radius rcloc = ',f8.4)") rcloc ik=0 do n=1,grid%mesh if (grid%r(n) < rcloc) ik=n enddo if (mod(ik,2) == 0) ik=ik+1 if (ik <= 1 .or. ik > grid%mesh) & call errore('pseudovloc','wrong matching point',1) ! ! smooth the potential before ik. ! ! ... with the original recipe if (lloc==-1) call compute_potps(ik,vpot,vpsloc,xc) ! ... or with a modified recipe that enforce V''(0)=0 as suggested by TM if (lloc==-2) write(stdout,"(5x,' Enforcing V''''(0)=0 (lloc=-2)')") if (lloc==-2) call compute_potps_new(ik,vpot,vpsloc,xc) write(stdout, 110) grid%r(ik),xc(5)**2 110 format (/5x, ' Local pseudo, rcloc=',f6.3, & ' Estimated cut-off energy= ', f8.2,' Ry') else ! ! if a given angular momentum gives the local component this is done ! here ! nst=(lloc+1)*2 if (rel==2 .and. lloc > 0) then rep=1 indns(0)=nsloc indns(1)=nsloc+1 if (jjs(nsloc) > jjs(nsloc+1) ) then indns(0)=nsloc+1 indns(1)=nsloc endif else rep=0 indns(0)=nsloc endif vpsloc=0.0_dp vaux=0.0_dp do indi=0,rep nwf0=nstoae(nsloc+indi) if (enls(nsloc+indi) == 0.0_dp) enls(nsloc+indi)=enl(nwf0) ! ! compute the ik closer to r_cut ! ik=0 do n=1,grid%mesh if (grid%r(n) < rcut(nsloc+indi)) ik=n enddo if (mod(ik,2).eq.0) ik=ik+1 if (ik <= 1 .or. ik > grid%mesh) & call errore('pseudovloc','wrong matching point',1) rcloc=rcut(nsloc+indi) if (rep == 0) then write(stdout,"(/,5x,' Generating local pot.: lloc=',i1, & & ', matching radius rcloc = ',f8.4)") lloc, rcloc else if (rel==2) then write(stdout,"(/,5x,' Generating local pot.: lloc=',i1, & &', j=',f5.2,', matching radius rcloc = ',f8.4)") & lloc, lloc-0.5d0+indi, rcloc else write(stdout,"(/,5x,' Generating local pot.: lloc=',i1, & &', spin=',i1,', matching radius rcloc = ',f8.4)") & lloc, indi+1, rcloc endif endif ! ! compute the phi functions ! ns=indns(indi) if (new(ns)) then call set_psi_in(ik,lloc,jjs(ns),enls(ns),psi_in,psipaw_rel) else psi_in(:)=psi(:,1,nwf0) endif psipaw(:,ns)=psi_in(:) ! ! compute the phi and chi functions ! call compute_phi_tm(lloc,ik,psi_in,phis(1,ns),0,xc,enls(ns),els(ns)) call compute_chi_tm(lloc,ik,ik+10,phis(1,ns),chis(1,ns),xc,enls(ns)) ! ! set the local potential equal to the all-electron one at large r ! do n=1,grid%mesh if (grid%r(n) > rcloc) then vaux(n,indi+1)=vpot(n,1) else vaux(n,indi+1)=chis(n,ns)/phis(n,ns) endif enddo psipsus(:,ns)=phis(:,ns) enddo if (rep==0) then do n=1,grid%mesh vpsloc(n)=vaux(n,1) enddo else do n=1,grid%mesh vpsloc(n)=(lloc*vaux(n,1)+(lloc+1.0_dp)*vaux(n,2))/ & (2.0_dp*lloc+1.0_dp) enddo endif endif return end subroutine pseudovloc atomic/src/set_sl3.f900000644000077300007730000000251712341332535015313 0ustar giannozzgiannozz!----------------------------------------------------------------------- subroutine set_sl3(sl3,lmax) !----------------------------------------------------------------------- ! compute sl3(l1,l2,l3)=\int pl(x,l1) pl(x,l2) pl(x,l3) dx ! use kinds, only: DP implicit none ! ! I/O variables ! integer :: lmax real (DP) :: sl3(0:2*lmax,0:2*lmax,0:2*lmax) ! ! local variables ! integer :: lmax2, l1, l2, l3, l1i, l1f lmax2 = 2*lmax do l1=0,lmax2 do l2=0,lmax2 do l3=0,lmax2 sl3(l1,l2,l3) = 0.0d0 end do end do end do do l3=0,lmax2 sl3(l3,0,l3) = 2.0d0/(2.0d0*l3+1.0d0) sl3(0,l3,l3) = 2.0d0/(2.0d0*l3+1.0d0) do l2=1,lmax2 l1i = max(abs(l2-l3),1) l1f = lmax2-abs(lmax2-l2-l3) if (l1f.eq.lmax2) then sl3(lmax2,l2,l3) = (2.0d0*l2-1.0d0)/(2.0d0*l1f+1.0d0) * & l1f*sl3(l1f-1,l2-1,l3)/l2 l1f=l1f-1 end if do l1=l1i,l1f sl3(l1,l2,l3) = (2.0d0*l2-1.0d0)/(2.0d0*l1+1.0d0) * & ((l1+1.0d0)*sl3(l1+1,l2-1,l3)+l1*sl3(l1-1,l2-1,l3))/l2 if (l2.gt.1) sl3(l1,l2,l3) = sl3(l1,l2,l3) -(l2-1.0d0)/l2 * & sl3(l1,l2-2,l3) end do end do end do return end subroutine set_sl3 atomic/src/run_pseudo.f900000644000077300007730000001372012341332535016120 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- SUBROUTINE run_pseudo !--------------------------------------------------------------- ! ! this routine is a driver to a pseudopotential calculation ! with the parameters given in input ! ! USE kinds, ONLY : dp USE radial_grids, ONLY : ndmx USE ld1_parameters, ONLY : nwfsx USE ld1inc, ONLY : enl, lpaw, nlcc, lsd, latt, pawsetup, & nstoaets, grid, nspin, iter, rhos, rhoc, & nwfts, enlts, llts, jjts, iswts, octs, phits, & vxt, enne, vh, vpsloc, file_potscf, beta, tr2, & eps0, file_recon, deld, vpstot, nbeta, ddd, etots, & paw_energy, iswitch, lgipaw_reconstruction, use_paw_as_gipaw USE atomic_paw, ONLY : new_paw_hamiltonian IMPLICIT NONE INTEGER :: & ns, & ! counter on pseudowavefunctions n, & ! counter on mesh is ! counter on spin real(DP) :: & vnew(ndmx,2) ! the potential INTEGER :: & iunps, ios LOGICAL :: & conv ! if true convergence reached real(DP) :: & dddnew(nwfsx,nwfsx,2), & ! the new D coefficients vd(2*(ndmx+nwfsx+nwfsx)), & ! Vloc and D in one array for mixing vdnew(2*(ndmx+nwfsx+nwfsx)) ! the new vd array INTEGER :: & nerr ! error message real(DP), PARAMETER :: thresh=1.e-10_dp INTEGER, PARAMETER :: itmax=200 CHARACTER(len=256) :: nomefile ! ! initial estimate of the eigenvalues ! DO ns=1,nwfts enlts(ns)=enl(nstoaets(ns)) ENDDO ! ! compute an initial estimate of the potential ! CALL guess_initial_wfc() IF (.not.lpaw) THEN CALL start_potps ( ) ELSE CALL new_paw_hamiltonian (vpstot, ddd, etots,pawsetup, nwfts, & llts, jjts, nspin, iswts, octs, phits, enlts) DO is=1,nspin vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)-pawsetup%psloc(1:grid%mesh) ENDDO CALL vdpack (grid%mesh, ndmx, nbeta, nwfsx, nspin, vpstot, ddd, vd, "PACK") DO is=1,nspin vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)+pawsetup%psloc(1:grid%mesh) ENDDO ENDIF ! ! iterate to self-consistency ! DO iter=1,itmax CALL ascheqps_drv(vpstot, nspin, thresh, .false., nerr) IF (.not.lpaw) THEN ! CALL chargeps(rhos,phits,nwfts,llts,jjts,octs,iswts) CALL new_potential(ndmx,grid%mesh,grid,0.0_dp,vxt,lsd,& nlcc,latt,enne,rhoc,rhos,vh,vnew,1) DO is=1,nspin vpstot(:,is)=vpstot(:,is)-vpsloc(:) ENDDO IF (file_potscf/=' ') THEN IF (iter<10) THEN WRITE(nomefile,'(a,"_",i1)') trim(file_potscf), iter ELSEIF(iter<100) THEN WRITE(nomefile,'(a,"_",i2)') trim(file_potscf), iter ELSEIF(iter<1000) THEN WRITE(nomefile,'(a,"_",i3)') trim(file_potscf), iter ELSE CALL errore('run_pseudo','problem with iteration',1) ENDIF OPEN(unit=18,file=trim(nomefile), status='unknown', & err=100, iostat=ios) 100 CALL errore('run_pseudo','opening file' // nomefile,abs(ios)) IF (lsd==1) THEN DO n=1,grid%mesh WRITE(18,'(5e20.12)') grid%r(n),vnew(n,1)-vpstot(n,1), & vnew(n,1), vnew(n,2)-vpstot(n,2), vnew(n,2) ENDDO ELSE DO n=1,grid%mesh WRITE(18,'(3e26.15)') grid%r(n),vnew(n,1)-vpstot(n,1), & vnew(n,1) ENDDO ENDIF CLOSE(18) ENDIF CALL vpack(grid%mesh,ndmx,nspin,vnew,vpstot,1) CALL dmixp(grid%mesh*nspin,vnew,vpstot,beta,tr2,iter,3,eps0,conv,itmax) CALL vpack(grid%mesh,ndmx,nspin,vnew,vpstot,-1) DO is=1,nspin DO n=1,grid%mesh vpstot(n,is)=vpstot(n,is)+vpsloc(n) ENDDO ENDDO CALL newd_at ! ELSE ! CALL new_paw_hamiltonian (vnew, dddnew, etots, & pawsetup, nwfts, llts, jjts, nspin, iswts, octs, phits, enlts) DO is=1,nspin vnew(1:grid%mesh,is)=vnew(1:grid%mesh,is)-pawsetup%psloc(1:grid%mesh) ENDDO CALL vdpack (grid%mesh, ndmx, nbeta, nwfsx, nspin, vnew, dddnew, vdnew, "PACK") CALL dmixp((grid%mesh+nbeta*nbeta)*nspin,vdnew,vd,beta,tr2,iter,3,eps0,conv,itmax) CALL vdpack (grid%mesh, ndmx, nbeta, nwfsx, nspin, vpstot, ddd, vd, "UNDO") DO is=1,nspin vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)+pawsetup%psloc(1:grid%mesh) ENDDO ! ENDIF IF (conv) THEN IF (nerr /= 0) THEN IF (iswitch==2) THEN CALL infomsg ('run_pseudo','BEWARE! Errors in PS-KS equations') ELSE CALL errore ('run_pseudo','Errors in PS-KS equation', 1) ENDIF ENDIF GOTO 900 ENDIF ENDDO CALL infomsg('run_pseudo','Warning: convergence not achieved') ! ! final calculation with all states ! 900 CONTINUE CALL ascheqps_drv(vpstot, nspin, thresh, .true., nerr) IF (.not.lpaw) THEN CALL elsdps ( ) ELSE CALL new_paw_hamiltonian (vnew, dddnew, etots, pawsetup, nwfts, & llts, jjts, nspin, iswts, octs, phits, enlts, paw_energy) CALL elsdps_paw() ENDIF IF ( lgipaw_reconstruction.and.(.not.use_paw_as_gipaw) ) & CALL calculate_gipaw_orbitals() IF (file_recon/=' ') CALL write_paw_recon ( ) ! ! compute logarithmic derivatives ! IF ( deld > 0.0_dp) CALL lderivps ( ) ! ! compute expansion in partial waves ! IF ( deld > 0.0_dp) CALL partial_wave_expansion ( ) RETURN END SUBROUTINE run_pseudo atomic/src/compute_chi_tm.f900000644000077300007730000000312612341332535016733 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine compute_chi_tm(lam,ik,ikk_in,phi_in,chi_out,xc,e) !-------------------------------------------------------------------------- ! ! This routine computes the chi functions: ! |chi> = (\epsilon -T -V_{loc)) |psi> ! use kinds, only : DP use radial_grids, only: ndmx use ld1inc, only: grid, vpot, vpsloc implicit none integer :: & ik, & ! the point corresponding to rc ikk_in,& ! the point after which the chi should be zero lam ! the angular momentum real(DP) :: & e, & ! input: the energy xc(8), & ! input: the parameters of the fit phi_in(ndmx), & ! input: pseudo wavefunction chi_out(ndmx) ! output: the chi function ! real(DP) :: & dpoly real(DP), external :: pr, d2pr, dpr integer :: & n ! ! Troullier-Martins: use the analytic formula ! do n=1,ik dpoly = dpr(xc,xc(7),grid%r(n)) ! dpr = first derivate of polynomial pr ! d2pr= second derivate of polynomial pr chi_out(n) = (e + (2*lam+2)/grid%r(n)*dpoly + & d2pr(xc,xc(7),grid%r(n)) + dpoly**2 - vpsloc(n))*phi_in(n) enddo do n = ik+1,grid%mesh chi_out(n) = (vpot(n,1) - vpsloc(n))*phi_in(n) enddo return end subroutine compute_chi_tm atomic/src/new_potential.f900000644000077300007730000000661312341332535016610 0ustar giannozzgiannozz! ! Copyright (C) 2004-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine new_potential & (ndm,mesh,grid,zed,vxt,lsd,nlcc,latt,enne,rhoc,rho,vh,vnew,iflag) !--------------------------------------------------------------- ! set up the selfconsistent atomic potential ! use constants, only: fpi, e2 use radial_grids, only: radial_grid_type, hartree use kinds, only : DP use funct, only : get_iexch, dft_is_meta, dft_is_gradient, exc_t, vxc_t use ld1inc, only : nwf, vx, vxc, exc, excgga, tau, vtau implicit none type(radial_grid_type),intent(in):: grid integer, intent(in) :: iflag logical :: nlcc, gga, oep, meta integer :: ndm,mesh,lsd,latt,i,is,nu, nspin, ierr real(DP):: rho(ndm,2),vxcp(2),vnew(ndm,2),vxt(ndm),vh(ndm), rhoc(ndm) real(DP):: zed,enne,rh(2),rhc real(DP),allocatable:: vgc(:,:), egc(:), rhotot(:) ! real(DP),allocatable:: vx(:,:) real(DP),allocatable:: dchi0(:,:) if (mesh.ne.grid%mesh) & call errore('new_potential','mesh dimension is not as expected',1) gga=dft_is_gradient() meta=dft_is_meta() oep=get_iexch().eq.4 nspin=1 if (lsd.eq.1) nspin=2 ! ! compute hartree potential with the total charge ! allocate(rhotot(ndm),stat=ierr) do i=1,ndm rhotot(i)=rho(i,1) enddo if (lsd.eq.1) then do i=1,ndm rhotot(i)=rhotot(i)+rho(i,2) enddo endif call hartree(0,2,mesh,grid,rhotot,vh) deallocate(rhotot) ! ! add exchange and correlation potential: LDA or LSDA only ! rhc=0.0_DP do i=1,mesh vh(i) = e2*vh(i) do is=1,nspin rh(is) = rho(i,is)/grid%r2(i)/fpi enddo if (nlcc) rhc = rhoc(i)/grid%r2(i)/fpi if (meta) then ! ! Workaround: the meta-GGA XC functional already contains the LDA part ! vxcp(:)=0.0_dp exc(i) =0.0_dp else call vxc_t(rh,rhc,lsd,vxcp) exc(i)=exc_t(rh,rhc,lsd) endif do is=1,nspin vxc(i,is)=vxcp(is) vnew(i,is)= - zed*e2/grid%r(i)+vxt(i)+vh(i)+vxcp(is) enddo end do ! ! add exchange and correlation potential: GGA only ! if (gga) then allocate(vgc(ndm,2),stat=ierr) allocate(egc(ndm),stat=ierr) call errore('new_potential','allocating vgc and egc',ierr) call vxcgc (ndm, mesh, nspin, grid%r, grid%r2, rho, rhoc, & vgc, egc, tau, vtau, iflag) do is=1,nspin do i=1,mesh vxc(i,is)=vxc(i,is)+vgc(i,is) vnew(i,is)=vnew(i,is)+vgc(i,is) excgga(i) =egc(i)*fpi*grid%r2(i) enddo enddo deallocate(egc) deallocate(vgc) else excgga=0.0_DP end if ! ! add OEP exchange ! if (oep) then ! write (*,*) ndm, nwf allocate(dchi0(ndm,nwf)) do nu=1,nwf call dvex(nu,dchi0(1,nu)) end do call dfx_new(dchi0, vx) do is=1,nspin do i=1,mesh ! ADD OEP VX vnew(i,is)= vnew(i,is) + vx(i,is) end do end do deallocate(dchi0) end if ! ! latter correction ! if (latt.ne.0) then do is=1,nspin do i=1,mesh vnew(i,is)= min(vnew(i,is),-e2*(zed-enne+1.0_DP)/grid%r(i)) enddo enddo end if return end subroutine new_potential atomic/src/chargeps.f900000644000077300007730000000624312341332535015533 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine chargeps(rho_i,phi_i,nwf_i,ll_i,jj_i,oc_i,iswf_i) !--------------------------------------------------------------- ! ! calculate the (spherical) pseudo charge density ! use kinds, only: dp use ld1_parameters, only: nwfsx use radial_grids, only: ndmx use ld1inc, only: grid, pseudotype, qvan, nbeta, betas, lls, jjs, ikk, & which_augfun, lpaw, qvanl, nspin implicit none integer :: & nwf_i, & ! input: the number of wavefunctions iswf_i(nwfsx),& ! input: their spin ll_i(nwfsx) ! input: their angular momentum real(DP) :: & jj_i(nwfsx), & ! input: their total angular momentum oc_i(nwfsx), & ! input: the occupation phi_i(ndmx,nwfsx), & ! input: the functions to add rho_i(ndmx,2) ! output: the (nspin) components of the charge integer :: & is, & ! counter on spin n,n1,n2,& ! counters on beta and mesh function ns,nst,ikl ! counter on wavefunctions real(DP) :: & work(nwfsx), & ! auxiliary variable for becp int_0_inf_dr,& ! integration function gi(ndmx) ! used to compute the integrals rho_i=0.0_dp ! ! compute the square modulus of the eigenfunctions ! do ns=1,nwf_i if (oc_i(ns).gt.0.0_dp) then is=iswf_i(ns) do n=1,grid%mesh rho_i(n,is)=rho_i(n,is)+oc_i(ns)*phi_i(n,ns)**2 end do endif enddo ! ! if US pseudopotential compute the augmentation part ! if (pseudotype.eq.3) then do ns=1,nwf_i if (oc_i(ns).gt.0.0_dp) then is=iswf_i(ns) do n1=1,nbeta if (ll_i(ns).eq.lls(n1).and. & abs(jj_i(ns)-jjs(n1)).lt.1.e-7_dp) then nst=(ll_i(ns)+1)*2 ikl=ikk(n1) do n=1,ikl gi(n)=betas(n,n1)*phi_i(n,ns) enddo work(n1)=int_0_inf_dr(gi,grid,ikl,nst) else work(n1)=0.0_dp endif enddo ! ! and adding to the charge density ! do n1=1,nbeta do n2=1,nbeta IF (which_augfun=='PSQ') then do n=1,grid%mesh rho_i(n,is)=rho_i(n,is)+qvanl(n,n1,n2,0)*oc_i(ns)* & work(n1)*work(n2) enddo ELSE do n=1,grid%mesh rho_i(n,is)=rho_i(n,is)+qvan(n,n1,n2)*oc_i(ns)* & work(n1)*work(n2) enddo ENDIF enddo enddo endif enddo endif ! ! Check for negative charge ! do is=1,nspin do n=2,grid%mesh if (rho_i(n,is)<-1.d-12) call errore('chargeps','negative rho',1) enddo enddo return end subroutine chargeps atomic/src/ld1_setup.f900000644000077300007730000001355512341332535015643 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- SUBROUTINE ld1_setup !--------------------------------------------------------------- ! ! this routine computes the general variables needed in ! the atomic calculation ! ! USE kinds, ONLY : dp USE ld1inc, ONLY : iswitch, lsd, rel,sl3, lmx, nconf, & nbeta, lloc, nsloc, etot, etot0, etots0, vxt, tau, vtau, & file_wavefunctions, file_logder, & file_wavefunctionsps, file_logderps, file_pawexp, & prefix, new, core_state, enls, enl, & nwf, jj, el, isw, oc, nstoae, & nwfs, lls, jjs, els, isws, ocs, & nwfts, nnts, llts, jjts, elts, iswts, octs, nstoaets, & nwftsc, nntsc, lltsc, jjtsc, eltsc, iswtsc, octsc, nstoaec, lpaw USE funct, ONLY : get_iexch, dft_is_meta, start_exx, dft_is_nonlocc IMPLICIT NONE INTEGER :: n, n1, nc LOGICAL :: hf, oep, meta, non_locc real(DP) :: ocs_loc ! ! meta = dft_is_meta() IF ( meta .and. rel > 1 ) & CALL errore('ld1_setup','meta-GGA not implemented for fully-relativistic case', 1) IF ( meta .and. lsd == 1 ) & CALL errore('ld1_setup','meta-GGA not implemented for LSDA', 2) IF ( meta .and. iswitch > 1 ) & CALL errore('ld1_setup','meta-GGA implemented only for all-electron case', 3) hf = get_iexch()==5 IF (hf) CALL errore('ld1_setup','HF not implemented yet',1) oep = get_iexch()==4 IF (oep.and.iswitch>1) & CALL errore('ld1_setup','OEP is implemented only for all-electron calc.',1) IF (oep.and.rel>0) & CALL errore('ld1_setup','OEP is implemented only for non-relativistic calc.',1) IF (oep) CALL start_exx ! non_locc = dft_is_nonlocc() IF ( non_locc ) & CALL errore('ld1_setup','non-local functionals not implemented yet', 1) ! CALL set_sl3(sl3,lmx) ! ! make the correspondence all-electron pseudopotential ! IF (iswitch >= 3) THEN DO nc=1, nconf DO n=1,nwftsc(nc) nstoaec(n,nc)=0 DO n1=1,nwf IF (lsd==1) THEN IF (eltsc(n,nc)==el(n1) & .and.iswtsc(n,nc)==isw(n1)) THEN nstoaec(n,nc)=n1 ENDIF ELSE IF (eltsc(n,nc)==el(n1).and.abs(jjtsc(n,nc)-jj(n1))<1.d-7) & & nstoaec(n,nc)=n1 ENDIF ENDDO IF (nstoaec(n,nc)==0) CALL errore('ld1_setup', & 'all electron wfc corresponding to pseudo-state ' & & //eltsc(n,nc)//' not found',nc) ENDDO ENDDO ! ! set the test configuration for descreening ! IF (iswitch == 3) THEN nwfts=nwftsc(1) DO n=1,nwfts nnts(n)=nntsc(n,1) llts(n)=lltsc(n,1) elts(n)=eltsc(n,1) jjts(n) = jjtsc(n,1) iswts(n)=iswtsc(n,1) octs(n)=octsc(n,1) nstoaets(n)=nstoaec(n,1) ENDDO ENDIF ENDIF ! new(:)=.false. ! ! divide the core and valence states ! gen_and_test:& IF (iswitch == 3) THEN isws=1 DO n=1,nwf core_state(n)=.true. ENDDO DO n=1,nwfs nstoae(n)=0 DO n1=1,nwf IF (rel==2) THEN IF (els(n)==el(n1).and.jjs(n)==jj(n1)) THEN nstoae(n)=n1 core_state(n1)=.false. ENDIF ELSE IF (els(n)==el(n1)) THEN nstoae(n)=n1 core_state(n1)=.false. ENDIF ENDIF ENDDO IF (nstoae(n)==0) CALL errore('ld1_setup', & 'no all electron for this ps',n) IF (enls(n)/=0.0_dp) new(n)=.true. ENDDO IF (lloc > -1) THEN nsloc=nwfs nbeta=nwfs-1 IF (rel==2.and.lloc/=0) THEN nsloc=nwfs-1 nbeta=nwfs-2 IF (lls(nsloc+1)/=lloc) & CALL errore('ld1_setup','mismatch between lloc and l of ' // & & 'spin-orbit split wfc chosen for local potential',nsloc) ENDIF IF (lls(nsloc)/=lloc) THEN IF (rel==2) THEN CALL errore('ld1_setup','mismatch between lloc and l of ' // & & 'spin-orbit split wfc chosen for local potential',nsloc) ELSE CALL errore('ld1_setup','mismatch between lloc and l of ' // & & 'the wavefunction chosen for local potential',nsloc) ENDIF ENDIF ocs_loc=ocs(nsloc) IF (rel==2.and.lloc>0) ocs_loc=ocs_loc+ocs(nsloc+1) IF (lpaw .and. ocs_loc>0.0_DP) & CALL errore('ld1_setup','Paw generation with electrons' // & & 'in the local channel is not available',1) ELSE nsloc=-1 nbeta=nwfs ENDIF ! ! test the occupations: for pseudopotential generation ! all-electron and pseudopotential occupations must match ! DO n=1,nwfs IF (.not.new(n)) THEN IF (abs(oc(nstoae(n))-ocs(n)) > 1.0d-8 ) CALL errore & ('ld1_setup','mismatched all-electron/pseudo occupations',n) ENDIF ENDDO ENDIF gen_and_test ! ! zero the external potential, metaGGA potential, total energies ! vxt=0.0_dp vtau=0.0_dp tau=0.0_dp etot0=0.0_dp etots0=0.0_dp enl=0.0_dp ! ! initialize file names (used in all_electron) ! file_wavefunctions = trim(prefix)//'.wfc' file_wavefunctionsps= trim(prefix)//'ps.wfc' file_logder = trim(prefix)//'.dlog' file_logderps = trim(prefix)//'ps.dlog' file_pawexp = trim(prefix)//'.pwe' RETURN END SUBROUTINE ld1_setup atomic/src/compute_phi_tm.f900000644000077300007730000000510712341332535016751 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine compute_phi_tm(lam,ik,chir,phi_out,iflag,xc,e,els_in) !-------------------------------------------------------------------------- ! ! This routine computes the phi functions by pseudizing the ! all_electron chi functions. In input it receives, the point ! ik where the cut is done, the angular momentum lam, ! and the all electron wavefunction ! ! ! use io_global, only : stdout use kinds, only : DP use constants, only: pi use radial_grids, only: ndmx use ld1inc, only: grid, vpot implicit none integer :: & lam, & ! input: the angular momentum ik, & ! input: the point corresponding to rc iflag ! input: if 1 print the message real(DP) :: & e ! input: the energy of the level real(DP) :: & xc(8), & ! output: parameters of the fit chir(ndmx), & ! input: the all-electron function phi_out(ndmx) ! output: the phi function character(len=2) :: els_in ! input: the label of the state ! real(DP) :: & faenor ! the norm of the function integer :: & n, nst real(DP) :: & gi(ndmx), & cn(6), c2 real(DP), external :: deriv_7pts, deriv2_7pts, int_0_inf_dr, pr ! ! ! compute the norm of the all-electron function ! nst=(lam+1)*2 do n=1,ik+1 gi(n)=chir(n)**2 enddo faenor=int_0_inf_dr(gi,grid,ik,nst) ! ! ! TM: the pseudo-wavefunction is written as polynomial times exponential ! call find_coefficients & (ik, chir, e, grid%r, grid%dx, faenor, vpot, cn, c2, lam, grid%mesh) do n=1,ik phi_out(n)=sign(grid%r(n)**(lam+1)*exp(pr(cn,c2,grid%r(n))),chir(ik)) end do xc(1:6) = cn(:) xc(7) = c2 ! ! for r > r(ik) the pseudo and all-electron psi(r) coincide ! do n=ik+1,grid%mesh phi_out(n)= chir(n) enddo ! ! check for the norm of the pseudo wavefunction ! ! do n=1,ik ! gi(n)=phi_out(n)**2 ! enddo ! psnor=int_0_inf_dr(gi,grid,ik,nst) ! write(stdout,'(5x," AE norm = ",f6.3," PS norm = ",f6.3)') faenor, psnor if (iflag == 1) then write(stdout,120) els_in, grid%r(ik) 120 format (/ /5x, ' Wfc ',a3,' rcut=',f6.3, & ' Using Troullier-Martins method ') end if return end subroutine compute_phi_tm atomic/src/pseudo_q.f900000644000077300007730000000501212341332535015547 0ustar giannozzgiannozz! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! SUBROUTINE pseudo_q (qfunc, qfuncl) USE kinds, ONLY : DP USE io_global, ONLY : stdout USE ld1_parameters, ONLY : nwfsx USE ld1inc, ONLY : rcut, lls, grid, ndmx, lmx2, nbeta, ikk, ecutrho, & rmatch_augfun, rmatch_augfun_nc IMPLICIT NONE ! REAL(DP), INTENT(IN) :: qfunc(ndmx,nwfsx,nwfsx) REAL(DP), INTENT(OUT) :: qfuncl(ndmx,nwfsx,nwfsx,0:lmx2) REAL(DP), EXTERNAL :: int_0_inf_dr ! ! variables for aug. functions generation ! INTEGER :: irc, ns, ns1, l1, l2, l3, lll, mesh, n, ik INTEGER :: l1_e, l2_e REAL(DP) :: aux(ndmx) REAL(DP) :: augmom, ecutrhoq, rmatch ecutrho=0.0_DP mesh = grid%mesh qfuncl=0.0_DP do ns=1,nbeta l1 = lls(ns) do ns1=ns,nbeta l2 = lls(ns1) ! ! Find the matching point ! ik=0 IF (rmatch_augfun_nc) THEN rmatch=min(rcut(ns),rcut(ns1)) ELSE rmatch=rmatch_augfun ENDIF do n=1,mesh if (grid%r(n)>rmatch) then ik=n exit endif enddo if (ik==0.or.ik>mesh-20) call errore('pseudo_q','wrong rmatch_augfun',1) ! ! Do the pseudization ! do l3 = abs(l1-l2), l1+l2, 2 CALL compute_q_3bess(l3,l1+l2,ik,qfunc(1,ns,ns1), & qfuncl(1,ns,ns1,l3),ecutrhoq) IF (ecutrhoq>ecutrho) then ecutrho=ecutrhoq l1_e=l1 l2_e=l2 ENDIF qfuncl(1:mesh,ns1,ns,l3)=qfuncl(1:mesh,ns,ns1,l3) end do end do end do ! ! Check that multipoles have not changed ! irc = maxval(ikk(1:nbeta))+8 augmom=0.0_DP DO ns=1,nbeta l1=lls(ns) DO ns1=ns,nbeta l2=lls(ns1) DO l3 = abs(l1-l2), l1+l2, 2 aux(1:irc) = (qfuncl(1:irc,ns,ns1,l3)-qfunc(1:irc,ns,ns1)) & * grid%r(1:irc)**l3 lll = l1 + l2 + 2 + l3 augmom=int_0_inf_dr(aux(1:irc),grid,irc,lll) IF (abs(augmom)>1.d-5) WRITE (stdout,'(5x,a,2i3,a,2i3,a,i3,f15.7)') & " Problem with multipole",ns,l1,":",ns1,l2, " l3=",l3, augmom END DO END DO END DO WRITE(stdout,'(/,5x, "Q pseudized with Bessel functions")') WRITE(stdout,'(5x,"Expected ecutrho= ",f12.4," due to l1=",i3," l2=",i3)') & ecutrho, l1_e, l2_e RETURN END SUBROUTINE pseudo_q atomic/src/write_pseudo.f900000644000077300007730000000661012341332535016446 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine write_pseudo & (iunps,zed,xmin,dx,mesh,ndm,r,r2, & dft,lmax,lloc,zval,nlc,nnl,cc,alpc,alc,alps,nlcc, & rhoc,vnl,phis,vpsloc,els,lls,ocs,etots,nwfs) !----------------------------------------------------------------------- ! use kinds, only : DP use constants, only : fpi use funct , only : dft_is_nonlocc implicit none integer :: ndm, mesh, nwfps, lmin,lmax,lloc,nlc,nnl,nwfs,lls(nwfs) real(DP) :: zed, zval, xmin,dx, cc(2),alpc(2),alc(6,0:3), & alps(3,0:3), phis(ndm,nwfs), ocs(nwfs), & r(ndm), r2(ndm), vnl(ndm,0:3), rhoc(ndm), etots integer ios, mdum, i, l, k, n, ir, iunps, nb, ldum real(DP) :: zdum, vnloc,a_core, b_core, & alfa_core, dum, xdum, dxdum, rdum, vpsloc(ndm) logical nlcc, bhstype, numeric character(len=70) title_pseudo character(len=2), external :: atom_name character(len=2) :: els(nwfs) character(len=*) dft logical :: non_locc ! ! nlc=0 nnl=0 bhstype=.false. non_locc = dft_is_nonlocc() if (dft.eq.'PW') then write( iunps, '(a)', err=300, iostat=ios ) 'slater-pz-ggx-ggc' else if (non_locc) then CALL errore('write_pseudo','non-local functionals not implemented yet', 1) else write( iunps, '(a)', err=300, iostat=ios ) dft(1:20) endif endif write ( iunps, '("''",a2,"''",f8.4,3i5,l4,i5,l4,e17.9)', & err=300, iostat=ios ) atom_name(nint(zed)), & zval, lmax, nlc, nnl, nlcc, & lloc, bhstype, etots ! ! In numeric pseudopotentials both nlc and nnl are zero. ! numeric = nlc.le.0 .and. nnl.le.0 if (.not.numeric) then write( iunps, *, err=300, iostat=ios ) & ( alpc(i), i=1, 2 ), ( cc(i), i=1,2 ) do l = 0, lmax write ( iunps, *, err=300, iostat=ios ) & ( alps(i,l),i=1,3 ), (alc(i,l),i=1,6) enddo if (nlcc) then write( iunps, *, err=300, iostat=ios ) a_core, & b_core, alfa_core endif endif write( iunps, '(3f15.10,2i5)', err=300, iostat=ios ) & zed, xmin, dx, mesh, nwfs if (numeric) then ! ! pseudopotentials in numeric form ! do l = 0, lmax write( iunps, "(' Pseudopot. l=',i1)") l write( iunps, '(4e19.11)', err=300, iostat=ios ) & (vnl(ir,l)+vpsloc(ir),ir=1,mesh) enddo if (lloc.eq.-1) then write( iunps, "(' Local PP')", err=300, iostat=ios ) write( iunps, '(4e19.11)', err=300, iostat=ios ) & (vpsloc(ir),ir=1,mesh) endif if(nlcc) then write( iunps, '(4e19.11)', err=300, iostat=ios ) & ( rhoc(ir)/r2(ir)/fpi, ir=1,mesh ) endif endif do l=0,lmax do nb = 1, nwfs if (lls(nb).eq.l) then write( iunps, "(' Wavefunction ',a2)", err=300, iostat=ios ) els(nb) write( iunps, *, err=300, iostat=ios ) lls(nb), & (abs(ocs(nb))+ ocs(nb))*0.5_dp write( iunps, '(4e19.11)', err=300, iostat=ios ) & (phis(ir,nb),ir=1,mesh) endif enddo enddo 300 call errore('write_pseudo','writing pseudo file',abs(ios)) return end subroutine write_pseudo atomic/src/set_rc_rv.f900000644000077300007730000000312312341332535015717 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine set_rc_rv() !----------------------------------------------------------------------- ! ! input : all-electron wavefunctions + valence states ! output: separated core and valence charges ! use kinds, only : dp use ld1_parameters, only : nwfx use ld1inc, only : grid, aeccharge, aevcharge, nwf, oc, isw, rel, psi, & core_state implicit none integer :: n, ns, is ! ! calculates core charge density ! aevcharge=0.0_DP aeccharge=0.0_DP do n=1,grid%mesh do ns=1,nwf if (oc(ns)>0.0_DP) then is=isw(ns) if (rel==2) then if (core_state(ns)) then aeccharge(n)=aeccharge(n) & +oc(ns)*( psi(n,1,ns)**2 + psi(n,2,ns)**2 ) else aevcharge(n,is)=aevcharge(n,is)+oc(ns)*(psi(n,1,ns)**2 & + psi(n,2,ns)**2) endif else if (core_state(ns)) then aeccharge(n) = aeccharge(n) + oc(ns)*psi(n,1,ns)**2 else aevcharge(n,is) = aevcharge(n,is) + oc(ns)*psi(n,1,ns)**2 endif endif endif enddo enddo return end subroutine set_rc_rv atomic/src/test_bessel.f900000644000077300007730000003601712341332535016255 0ustar giannozzgiannozz! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------- subroutine test_bessel ( ) !--------------------------------------------------------------- ! ! diagonalization of the pseudo-atomic hamiltonian ! in a basis of spherical Bessel functions: j_l (qr) ! with zero boundary conditions at the border R: ! j_l (q_l R) = 0 ! The basis sets contains all q_l's up to a kinetic ! energy cutoff Ecut, such that q^2 <= Ecut (in Ry a.u.) ! rm is the radius R of the box ! use io_global, only : stdout use kinds, only : dp use constants, only: pi use ld1inc, only: lmax, lmx, grid use ld1inc, only: ecutmin, ecutmax, decut, rm ! implicit none ! real(kind=dp), parameter :: eps = 1.0d-4 real(kind=dp) :: ecut ! kinetic-energy cutoff (equivalent to PW) ! real(kind=dp), allocatable :: q(:,:) ! quantized momenta in the spherical box ! integer :: nswx, & ! max number of quantized momenta q nsw (0:lmx), & ! number of q such that q^2 < Ecut mesh_, & ! mesh_ is such that r (mesh_) <= R ncut, nc ! if ( ecutmin < eps .or. ecutmax < eps .or. ecutmax < ecutmin + eps .or. & decut < eps .or. rm < 5.0_dp ) return ! write (stdout, "(/,5x,14('-'), ' Test with a basis set of Bessel functions ',& & 10('-'),/)") ! write (stdout, "(5x,'Box size (a.u.) : ',f6.1)" ) rm ncut = nint ( ( ecutmax-ecutmin ) / decut ) + 1 ! ! we redo everything for each cutoff: not really a smart implementation ! do nc = 1, ncut ! ecut = ecutmin + (nc-1) * decut ! ! estimated max number of q needed for all values of l ! nswx = int ( sqrt ( ecut*rm**2/pi**2 ) ) + lmax + 1 ! ! find grid point mesh_ such that r(mesh_) < R ! note that mesh_ must be odd to perform simpson integration ! do mesh_ = 1, grid%mesh if ( grid%r(mesh_) >= rm ) go to 20 end do call errore ('test_bessel','r(mesh) < Rmax', mesh_) 20 continue mesh_ = 2 * ( (mesh_-1) / 2 ) + 1 ! ! find quantized momenta q ! allocate ( q ( nswx, 0:lmax ) ) call q_fill ( nswx, lmax, rm, ecut, nsw, q ) ! ! fill and diagonalize Kohn-Sham pseudo-hamiltonian ! write (stdout, "(/5x,'Cutoff (Ry) : ',f6.1)" ) ecut call h_diag ( mesh_, nswx, nsw, lmax, q ) ! deallocate ( q ) ! end do ! write (stdout, "(/,5x,14('-'), ' End of Bessel function test ',24('-'),/)") ! end subroutine test_bessel ! !----------------------------------------------------------------------- subroutine q_fill ( nswx, lmax, rm, ecut, nsw, q ) !----------------------------------------------------------------------- ! ! find quantized momenta in a box of radius R = rm ! use kinds, only : dp use constants, only : pi implicit none integer, intent(in) :: nswx, lmax real(kind=dp), intent(in) :: rm, ecut integer, intent(out) :: nsw(0:lmax) real(kind=dp), intent(out) :: q(nswx,0:lmax) ! integer :: i, l, iret real(kind=dp), parameter :: eps=1.0d-10 real(kind=dp), external :: find_root ! ! l = 0 : j_0 (qR)=0 => q_i = i * (2pi/R) ! do i = 1, nswx q(i,0) = i*pi end do ! ! l > 0 : zeros for j_l (x) are found between two consecutive ! zeros for j_{l-1} (x) ! do l = 1, lmax do i = 1, nswx-l q(i,l) = find_root ( l, q(i,l-1), q(i+1,l-1), eps, iret ) if (iret /= 0) call errore('q_fill','root not found',l) end do end do ! do l = 0, lmax do i = 1, nswx-l q (i,l) = q(i,l) / rm if ( q(i,l)**2 > ecut ) then nsw(l) = i-1 goto 20 endif enddo call errore('q_fill','nswx is too small',nswx) 20 continue end do ! return end subroutine q_fill ! !----------------------------------------------------------------------- function find_root ( l, xt1, xt2, eps, iret ) ! ---------------------------------------------------------------------- ! use kinds, only : dp implicit none ! integer, intent (in) :: l real(kind=dp), intent (in) :: xt1, xt2, eps ! integer, intent (out) :: iret real(kind=dp) :: find_root ! real(kind=dp) :: x1, x2, x0, f1, f2, f0 ! x1 = MIN (xt1, xt2) x2 = MAX (xt1, xt2) ! call sph_bes ( 1, 1.0_dp, x1, l, f1 ) call sph_bes ( 1, 1.0_dp, x2, l, f2 ) ! iret = 0 ! if ( sign(f1,f2) == f1 ) then iret = 1 return end if ! do while ( abs(x2-x1) > eps ) x0 = 0.5*(x1+x2) call sph_bes ( 1, 1.0_dp, x0, l, f0 ) if ( sign(f0,f1) == f0 ) then x1 = x0 f1 = f0 else x2 = x0 f2 = f0 end if end do ! find_root = x0 ! return end function find_root ! !----------------------------------------------------------------------- subroutine h_diag ( mesh_, nswx, nsw, lmax, q ) !----------------------------------------------------------------------- ! ! diagonalize the radial Kohn-Sham hamiltonian ! in the basis of spherical bessel functions ! Requires the self-consistent potential from a previous calculation! ! use io_global, only : stdout use kinds, only : dp use ld1inc, only: lmx, grid use ld1inc, only: nbeta, betas, qq, ddd, vpstot, vnl, lls, jjs, & nspin, rel, pseudotype implicit none ! ! input integer, intent (in) :: mesh_, lmax, nswx, nsw(0:lmx) real(kind=dp), intent (in) :: q(nswx,0:lmax) ! local real(kind=dp), allocatable :: & h(:,:), s(:,:), & ! hamiltonian and overlap matrix chi (:,:), enl (:), & ! eigenvectors and eigenvalues s0(:), & ! normalization factors for jl(qr) betajl(:,:), & ! matrix elements for beta betajl_(:,:), & ! work space: \sum_m D_lm beta_m vaux (:), jlq (:,:), work (:) ! more work space real(kind=dp), external :: int_0_inf_dr real(kind=dp) :: j character(len=2), dimension (2) :: spin = (/ 'up', 'dw' /) integer :: n_states = 3, l, n, m, nb, mb, ind, is, nj ! ! allocate ( h (nswx, nswx), s0(nswx), chi (nswx, n_states), enl(nswx) ) allocate ( jlq ( mesh_, nswx ), work (mesh_), vaux (mesh_) ) if ( pseudotype > 2 ) allocate ( s(nswx, nswx) ) ! write(stdout,"( 20x,3(7x,'N = ',i1) )" ) (n, n=1,n_states) ! do l=0,lmax ! ! nj: number of j-components in fully relativistic case ! if ( rel == 2 .and. l > 0 ) then nj=2 else nj=1 endif ! do n = 1, nsw(l) ! call sph_bes ( mesh_, grid%r, q(n,l), l, jlq(1,n) ) ! ! s0 = < j_l(qr) | j_l (qr) > ! work (:) = ( jlq(:,n) * grid%r(1:mesh_) ) ** 2 s0(n) = sqrt ( int_0_inf_dr ( work, grid, mesh_, 2*l+2 ) ) ! end do ! ! vaux is the local + scf potential ( + V_l for semilocal PPs) ! note that nspin = 2 only for lsda; nspin = 1 in all other cases ! do is = 1, nspin ! do ind = 1, nj ! if ( rel == 2 .and. l > 0 ) then j = l + (ind-1.5_dp) ! this is J=L+S else if ( rel == 2 .and. l == 0 ) then j = 0.5_dp else j = 0.0_dp end if ! if (pseudotype == 1) then vaux(:) = vpstot (1:mesh_, is) + vnl (1:mesh_, l, ind) else vaux(:) = vpstot (1:mesh_, is) allocate ( betajl ( nswx, nbeta ), betajl_ ( nswx, nbeta ) ) endif ! h (:,:) = 0.0_dp ! do n = 1, nsw(l) ! ! matrix elements for vaux ! do m = 1, n work (:) = jlq(:,n) * jlq(:,m) * vaux(1:mesh_) * grid%r2(1:mesh_) h(m,n) = int_0_inf_dr ( work, grid, mesh_, 2*l+2 ) & / s0(n) / s0(m) end do ! ! kinetic energy ! h(n,n) = h(n,n) + q(n,l)**2 ! ! betajl(q,n) = < beta_n | j_l(qr) > ! if ( pseudotype > 1 ) then do nb = 1, nbeta if ( lls (nb) == l .and. abs(jjs (nb) - j) < 0.001_8 ) then work (:) = jlq(:,n) * betas( 1:mesh_, nb ) * grid%r(1:mesh_) betajl (n, nb) = 1.0_dp / s0(n) * & int_0_inf_dr ( work, grid, mesh_, 2*l+2 ) end if end do end if end do ! ! separable PP ! if ( pseudotype > 1 ) then ! ! betajl_(q,m) = \sum_n D_mn * < beta_n | j_l(qr) > ! betajl_ (:,:) = 0.0_dp do mb = 1, nbeta if ( lls (mb) == l .and. abs(jjs (mb) - j) < 0.001_8 ) then do nb = 1, nbeta if ( lls (nb) == l .and. abs(jjs (nb) - j) < 0.001_8 ) then betajl_ (:, mb) = betajl_ (:, mb) + & ddd (mb,nb,is) * betajl (:, nb) end if end do end if end do ! ! matrix elements for nonlocal (separable) potential ! do n = 1, nsw(l) do m = 1, n do nb = 1, nbeta if ( lls (nb) == l .and. abs(jjs (nb) - j) < 0.001_8 ) then h(m,n) = h(m,n) + betajl_ (m, nb) * betajl (n, nb) end if end do end do end do ! ! US PP ! if ( pseudotype > 2 ) then ! ! betajl_(q,m) = \sum_n D_mn * < beta_n | j_l(qr) > ! betajl_ (:,:) = 0.0_dp do mb = 1, nbeta if ( lls (mb) == l .and. abs(jjs (mb) - j) < 0.001_8 ) then do nb = 1, nbeta if ( lls (nb) == l .and. & abs(jjs (nb) - j) < 0.001_8 ) then betajl_ (:, mb) = betajl_ (:, mb) + & qq (mb,nb) * betajl (:, nb) end if end do end if end do ! ! overlap matrix S ! s (:,:) = 0.0_dp do n = 1, nsw(l) do m = 1, n do nb = 1, nbeta if ( lls (nb) == l .and. & abs(jjs (nb) - j) < 0.001_8 ) then s(m,n) = s(m,n) + betajl_ (m, nb) * betajl (n, nb) end if end do end do s(n,n) = s(n,n) + 1.0_dp end do end if ! deallocate ( betajl_, betajl ) ! end if ! if ( pseudotype > 2 ) then call rdiags ( nsw(l), h, s, nswx, n_states, enl, chi, nswx) else call rdiagd ( nsw(l), h, nswx, n_states, enl, chi, nswx) end if ! if ( nspin == 2 ) then write(stdout, & "( 5x,'E(L=',i1,',spin ',a2,') =',4(f10.4,' Ry') )" ) & l, spin(is), (enl(n), n=1,n_states) else if ( rel == 2 ) then write(stdout, & "( 5x,'E(L=',i1,',J=',f3.1,') =',4(f10.4,' Ry') )" ) & l, j, (enl(n), n=1,n_states) else write(stdout, & "( 5x,'E(L=',i1,') =',5x,4(f10.4,' Ry') )" ) & l, (enl(n), n=1,n_states) end if end do ! end do end do ! if ( pseudotype > 2 ) deallocate ( s ) deallocate ( vaux, work, jlq ) deallocate ( enl, chi, s0, h ) ! return end subroutine h_diag ! !------------------------------------------------------------------ subroutine rdiagd ( n, h, ldh, m, e, v, ldv ) !------------------------------------------------------------------ ! ! LAPACK driver for eigenvalue problem H*x = ex ! use kinds, only : dp implicit none ! integer, intent (in) :: & n, & ! dimension of the matrix to be diagonalized ldh, & ! leading dimension of h, as declared in the calling pgm m, & ! number of roots to be searched ldv ! leading dimension of the v matrix real(kind=dp), intent (inout) :: & h(ldh,n) ! matrix to be diagonalized, UPPER triangle ! DESTROYED ON OUTPUT real(kind=dp), intent (out) :: e(m), v(ldv,m) ! eigenvalues and eigenvectors ! integer :: mo, lwork, info integer, allocatable :: iwork(:), ifail(:) real(kind=dp) :: vl, vu real(kind=dp), allocatable :: work(:) ! lwork = 8*n allocate ( work (lwork), iwork(5*n), ifail(n) ) v (:,:) = 0.0_dp ! call DSYEVX ( 'V', 'I', 'U', n, h, ldh, vl, vu, 1, m, 0.0_dp, mo, e,& v, ldv, work, lwork, iwork, ifail, info ) ! if ( info > 0) then call errore('rdiagd','failed to converge',info) else if(info < 0) then call errore('rdiagd','illegal arguments',-info) end if deallocate ( ifail, iwork, work ) ! return end subroutine rdiagd ! !---------------------------------------------------------------------------- SUBROUTINE rdiags( n, h, s, ldh, m, e, v, ldv ) !---------------------------------------------------------------------------- ! ! LAPACK driver for generalized eigenvalue problem H*x = e S*x ! use kinds, only : dp IMPLICIT NONE ! integer, intent (in) :: & n, & ! dimension of the matrix to be diagonalized ldh, & ! leading dimension of h, as declared in the calling pgm m, & ! number of roots to be searched ldv ! leading dimension of the v matrix real(kind=dp), intent (inout) :: & h(ldh,n), & ! matrix to be diagonalized, UPPER triangle s(ldh,n) ! overlap matrix - both destroyed on output ! real(kind=dp), intent (out) :: e(m), v(ldv,m) ! eigenvalues and eigenvectors ! ! ... LOCAL variables ! integer :: mo, lwork, info integer, allocatable :: iwork(:), ifail(:) real(kind=dp), allocatable :: work(:) lwork = 8 * n allocate ( work (lwork), iwork(5*n), ifail(n) ) v (:,:) = 0.0_dp ! CALL DSYGVX( 1, 'V', 'I', 'U', n, h, ldh, s, ldh, & 0.0_dp, 0.0_dp, 1, m, 0.0_dp, mo, e, v, ldh, work, lwork, & iwork, ifail, info ) ! if ( info > n) then call errore('rdiags','failed to converge (factorization)',info-n) else if(info > 0) then call errore('rdiags','failed to converge: ',info) else if(info < 0) then call errore('rdiags','illegal arguments',-info) end if deallocate ( ifail, iwork, work ) ! return ! END SUBROUTINE rdiags atomic/src/write_resultsps.f900000644000077300007730000002102112341332535017204 0ustar giannozzgiannozz! ! Copyright (C) 2004-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- SUBROUTINE write_resultsps ( ) !-------------------------------------------------------------- USE kinds, ONLY : dp USE radial_grids, ONLY : ndmx USE io_global, ONLY : stdout, ionode, ionode_id USE mp, ONLY : mp_bcast USE constants, ONLY : eps6 USE ld1inc, ONLY : title, rel, zed, zval, lsd, isic, latt, beta, tr2, & nwfts, nnts, llts, jjts, elts, octs, iswts, enlts, nstoaets, & grid, enl, eps0, iter, etot, etots, etot0, lpaw, & etots0, ekin, encl, ehrt, ecxc, nlcc, ecc, evxt, epseu, & dhrsic, dxcsic, file_wavefunctionsps, phits, rytoev_fact, & verbosity, frozen_core, ae_fc_energy, jj, max_out_wfc USE ld1inc, ONLY : nwf, el, psi, rcut USE funct, ONLY: get_dft_name IMPLICIT NONE INTEGER :: counter real(DP) :: psiaux(ndmx,2*max_out_wfc), phase CHARACTER (len=2) :: elaux(2*max_out_wfc) INTEGER :: i, j, n, wfc_num, ios CHARACTER (len=20) :: dft_name ! ! dft_name = get_dft_name() WRITE(stdout,"(/,5x,22('-'),' Testing the pseudopotential ',22('-'),/)") WRITE(stdout,'(5x,a75)') title IF(rel==1) WRITE(stdout,'(5x,''scalar relativistic calculation'')') IF(rel==2) WRITE(stdout,'(5x,''dirac relativistic calculation'')') WRITE(stdout,"(/5x,'atomic number is',f6.2,' valence charge is',f6.2)") & zed, zval WRITE(stdout,100) dft_name(1:len_trim(dft_name)),lsd,isic,latt,beta,tr2 100 FORMAT(5x,'dft =',a,' lsd =',i1,' sic =',i1,' latt =',i1, & ' beta=',f4.2,' tr2=',1pe7.1) WRITE(stdout,200) grid%mesh,grid%r(grid%mesh),grid%xmin,grid%dx 200 FORMAT(5x,'mesh =',i4,' r(mesh) =',f10.5,' xmin =',f6.2,' dx =',f8.5) IF (rel<2) THEN WRITE(stdout,300) 300 FORMAT(/5x,'n l nl e AE (Ry) ', & ' e PS (Ry) De AE-PS (Ry) ') DO n=1,nwfts IF (verbosity=='high') THEN IF (octs(n)>-eps6) THEN IF (ABS(enl(nstoaets(n))-enlts(n))< 5.d-3) THEN WRITE(stdout,401) & nnts(n),llts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n) ELSE ! ! put a ! close to the eigenvalues that differ more than 5 mRy ! WRITE(stdout,403) & nnts(n),llts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n) ENDIF ENDIF ELSE IF (octs(n)>-eps6) THEN IF (ABS(enl(nstoaets(n))-enlts(n))< 5.d-3) THEN WRITE(stdout,400) & nnts(n),llts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n) ELSE WRITE(stdout,402) & nnts(n),llts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n) ENDIF ENDIF ENDIF ENDDO IF (ionode) WRITE(13,400) & (nnts(n),llts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n), n=1,nwfts) 400 FORMAT(4x,2i2,5x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5) 401 FORMAT(4x,2i2,5x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.8) 402 FORMAT(4x,2i2,5x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5," !") 403 FORMAT(4x,2i2,5x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.8," !") ELSE WRITE(stdout,500) 500 FORMAT(/5x,'n l j nl e AE (Ry)', & ' e PS (Ry) De AE-PS (Ry) ') DO n=1,nwfts IF (verbosity=='high') THEN IF(octs(n)>-eps6) THEN IF (ABS(enl(nstoaets(n))-enlts(n))< 5.d-3) THEN WRITE(stdout,601) & nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), enl(nstoaets(n))-enlts(n) ELSE WRITE(stdout,603) & nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), enl(nstoaets(n))-enlts(n) ENDIF ENDIF ELSE IF(octs(n)>-eps6) THEN IF (ABS(enl(nstoaets(n))-enlts(n))< 5.d-3) THEN WRITE(stdout,600) & nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), enl(nstoaets(n))-enlts(n) ELSE WRITE(stdout,602) & nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), enl(nstoaets(n))-enlts(n) ENDIF ENDIF ENDIF ENDDO IF (ionode) WRITE(13,600) & (nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), & enl(nstoaets(n)),enlts(n), & enl(nstoaets(n))-enlts(n), n=1,nwfts) 600 FORMAT(4x,2i2,f4.1,1x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5) 601 FORMAT(4x,2i2,f4.1,1x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.8) 602 FORMAT(4x,2i2,f4.1,1x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5," !") 603 FORMAT(4x,2i2,f4.1,1x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.8," !") ENDIF WRITE(stdout,"(/5x,'eps =',1pe8.1,' iter =',i3)") eps0,iter WRITE(stdout,*) WRITE(stdout,700) etot, etot*0.5_dp, etot*rytoev_fact 700 FORMAT (5x,'Etot =',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV') WRITE(stdout,800) etots, etots*0.5_dp, etots*rytoev_fact 800 FORMAT (5x,'Etotps =',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV') IF (frozen_core.or.(verbosity=='high'.and.lpaw)) & WRITE(stdout,900) ae_fc_energy, ae_fc_energy*0.5_dp, & ae_fc_energy*rytoev_fact 900 FORMAT (5x,'Etotfc =',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV') IF (abs(etot-etot0)> 1.d-9) THEN WRITE(stdout,"(5x,'dEtot_ae =',f15.6,' Ry')") etot-etot0 WRITE(stdout,1000) etots-etots0, etot-etot0 - (etots-etots0) 1000 FORMAT (5x,'dEtot_ps =',f15.6,' Ry,',' Delta E=',f15.6,' Ry' ) IF (ionode) WRITE(13,'(5x,''dEtot_ae ='',f15.6,'' Ry'')') etot-etot0 IF (ionode) WRITE(13,& '(5x,''dEtot_ps ='',f15.6,'' Ry,'','' Delta E='', f15.6,'' Ry'' )') & etots-etots0, etot-etot0-(etots-etots0) ELSE IF (ionode) WRITE(13,700) etot, etot*0.5_dp, etot*rytoev_fact IF (ionode) WRITE(13,800) etots, etots*0.5_dp, etots*rytoev_fact ENDIF WRITE(stdout,1100) ekin, ekin*0.5_dp, ekin*rytoev_fact 1100 FORMAT (/,5x,'Ekin =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV') WRITE(stdout,1200) encl, encl*0.5_dp, encl*rytoev_fact 1200 FORMAT (5x,'Encl =',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV') WRITE(stdout,1271) ehrt, ehrt*0.5_dp, ehrt*rytoev_fact 1271 FORMAT (5x,'Ehrt =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV') WRITE(stdout,1281) ecxc, ecxc*0.5_dp, ecxc*rytoev_fact 1281 FORMAT (5x,'Ecxc =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV') IF (nlcc) WRITE(stdout,1282) ecc, ecc*0.5_dp, ecc*rytoev_fact 1282 FORMAT (5x,'(Ecc =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV)') IF (abs(evxt)>0.0_DP) & WRITE(stdout,1291) evxt, evxt*0.5_dp, evxt*rytoev_fact 1291 FORMAT(5x,'Evxt =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV') IF (abs(epseu)>0.0_DP) & WRITE(stdout,1292) epseu, epseu*0.5_dp, epseu*rytoev_fact 1292 FORMAT (5x,'Epseu=',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV') IF(isic/=0) WRITE(stdout,1300) dhrsic+dxcsic, dhrsic, dxcsic 1300 FORMAT(5x,'desic:'/5x,0pf12.4,24x,2(0pf12.4)) WRITE(stdout,120) 120 FORMAT (/,5x,22('-'), ' End of pseudopotential test ',22('-'),/) ! IF (ionode) WRITE(13,*) ! IF (file_wavefunctionsps/=' ') THEN counter=1 wfc_num=MIN(nwfts, max_out_wfc) DO i=1,nwfts IF (counter > max_out_wfc) exit elaux(counter)=elts(i) psiaux(:,counter)=phits(:,i) DO j=nwf,1,-1 IF ( elts(i) == el(j) .and. jjts(i)==jj(j) ) THEN DO n=grid%mesh,1,-1 phase = psiaux(n,counter)*psi(n,1,j) IF ( abs(phase) > 1.d-12 ) THEN phase = phase / abs(phase) exit ENDIF ENDDO psiaux(:,wfc_num+counter)=psi(:,1,j)*phase elaux(wfc_num+counter)=el(j) exit ENDIF ENDDO counter=counter+1 ENDDO counter = counter - 1 CALL write_wfcfile(file_wavefunctionsps,psiaux,elaux,2*counter) ENDIF RETURN END SUBROUTINE write_resultsps atomic/src/drhoofv.f900000644000077300007730000000214112341332535015377 0ustar giannozzgiannozz! !--------------------------------------------------------------- subroutine drhoofv(drho,v) !--------------------------------------------------------------- ! use constants, only: e2 use kinds, only: DP use ld1inc, only: nwf, zed, oc, psi, ll, enl, isw, nspin, vpot, grid use radial_grids, only: ndmx implicit none ! ! I/O variables ! real (DP) :: drho(ndmx,2), v(ndmx,2) ! ! local variables ! real (DP) :: dvy(ndmx), dchi(ndmx), int_0_inf_dr, wrk(ndmx) real (DP) :: ze2, fac integer :: nu, is ze2 = -zed*e2 drho = 0.d0 do nu=1,nwf is = isw(nu) dvy(1:grid%mesh) = v(1:grid%mesh,is)*psi(1:grid%mesh,1,nu) wrk(1:grid%mesh) = dvy(1:grid%mesh)*psi(1:grid%mesh,1,nu) fac=int_0_inf_dr(wrk,grid,grid%mesh,2*ll(nu)+2) dvy(1:grid%mesh) = dvy(1:grid%mesh) - fac*psi(1:grid%mesh,1,nu) call green(dchi,ll(nu),enl(nu),dvy,psi(1,1,nu),vpot(1,is),ze2) drho(1:grid%mesh,is) = drho(1:grid%mesh,is) + & 2.0d0*oc(nu)*psi(1:grid%mesh,1,nu)*dchi(1:grid%mesh) end do ! return end subroutine drhoofv atomic/src/write_files.f900000644000077300007730000001073212341332535016251 0ustar giannozzgiannozz! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------------------------------- SUBROUTINE write_wfcfile(filename,wfc,elaux,num) !------------------------------------------------------------------------- ! ! This subroutine writes a formatted wavefunction file ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE ld1inc, ONLY : grid USE radial_grids, ONLY : ndmx USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm IMPLICIT NONE INTEGER, INTENT(in) :: num ! the number of wavefunctions to write REAL(DP), INTENT(in) :: wfc(ndmx,num) CHARACTER(len=2), INTENT(in) :: elaux(num) CHARACTER(len=256), INTENT(in) :: filename INTEGER :: ios, n, ns IF (filename == ' ') RETURN IF (ionode) & OPEN(unit=19,file=filename, status='unknown', iostat=ios, err=80) 80 CALL mp_bcast(ios, ionode_id,world_comm) CALL errore('write_wfcfile','opening file '//trim(filename),abs(ios)) IF (ionode) THEN WRITE(19,'("#",12x,"r",38(18x,a2))') (elaux(n),n=1,num) DO n=1,grid%mesh WRITE(19,'(38f20.12)') grid%r(n), (wfc(n,ns), ns=1,num) ENDDO CLOSE(19) ENDIF RETURN END SUBROUTINE write_wfcfile !------------------------------------------------------------------------- SUBROUTINE write_wfcfile_ft(filename_in,wfc,num) !------------------------------------------------------------------------- ! ! calculate and print the fourier transform of wfc and the ! convergence of their norm with cutoff ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE ld1inc, ONLY : grid, lls USE radial_grids, ONLY : ndmx USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm IMPLICIT NONE INTEGER, INTENT(in) :: num ! the number of wavefunctions to write real(DP), INTENT(in) :: wfc(ndmx,num) CHARACTER(len=256), INTENT(in) :: filename_in INTEGER :: ios, n, ns, nmax CHARACTER(len=256) :: filename real(DP) :: q, fac, pi, wrk(ndmx), jlq(ndmx), norm(num), normr(num), work(num) real(DP), EXTERNAL :: int_0_inf_dr ! the function calculating the integral IF (filename_in == ' ') RETURN IF (ionode) THEN filename = trim(filename_in)//'.q' OPEN(unit=19,file=filename, status='unknown', iostat=ios) filename = trim(filename_in)//'.norm_q' OPEN(unit=29,file=filename, status='unknown', iostat=ios) pi = 4._dp*atan(1._dp) DO ns=1,num wrk(1:grid%mesh)=(wfc(1:grid%mesh,ns)*exp(-0.04*grid%r2(1:grid%mesh)))**2 normr(ns) = int_0_inf_dr ( wrk, grid, grid%mesh, 2*lls(ns)+2 ) ENDDO !write (*,*) normr(1:num) fac = pi /grid%r(grid%mesh) * 2._dp/pi norm(:) = 0._dp nmax = int (10 * grid%r(grid%mesh) /pi) DO n=1,nmax q=n * pi /grid%r(grid%mesh) DO ns=1,num CALL sph_bes ( grid%mesh, grid%r, q, lls(ns), jlq ) wrk(1:grid%mesh)=jlq(1:grid%mesh)*wfc(1:grid%mesh,ns)* & exp(-0.04*grid%r2(1:grid%mesh))*grid%r(1:grid%mesh) work(ns) = int_0_inf_dr ( wrk, grid, grid%mesh, 2*lls(ns)+2 ) ENDDO norm(1:num) = norm(1:num) + work(1:num)*work(1:num)*q*q*fac WRITE (19,'(15f12.6)') q, (work(ns), ns=1,num) WRITE (29,'(15f12.6)') q, (norm(ns)/normr(ns), ns=1,num) ENDDO CLOSE (29) CLOSE (19) ! ! end of Fourier analysis ! ENDIF RETURN END SUBROUTINE write_wfcfile_ft ! !------------------------------------------------------------------------- SUBROUTINE write_efun(filename,fun,x,npte,num) !------------------------------------------------------------------------- ! ! This subroutine writes a functions defined on the energy grid ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm IMPLICIT NONE INTEGER, INTENT(in) :: num ! the number of wavefunctions to write INTEGER, INTENT(in) :: npte ! the number of energies real(DP), INTENT(in) :: fun(npte,num), x(npte) CHARACTER(len=256), INTENT(in) :: filename INTEGER :: ios, n, ns IF (filename == ' ') RETURN IF (ionode) & OPEN(unit=19,file=filename, status='unknown', iostat=ios, err=800) 800 CALL mp_bcast(ios, ionode_id, world_comm) CALL errore('write_wfcfile','opening file '//trim(filename),abs(ios)) IF (ionode) THEN DO n=1,npte WRITE(19,'(38f20.12)') x(n), (max(min(fun(n,ns),9.d4),-9d4), ns=1,num) ENDDO CLOSE(19) ENDIF RETURN END SUBROUTINE write_efun atomic/src/elsd_highv.f900000644000077300007730000000715012341332535016051 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine elsd_highv (nc) !--------------------------------------------------------------- ! ! additional information on the atomic total energy. The valence ! and core contributions to the different terms are calculated ! use kinds, only : DP use constants, only : e2 use radial_grids, only: ndmx, hartree use ld1inc, only: grid, aeccharge, aevcharge, nwf, nspin, enl, oc, v0, & vxcts, excts, excggats, nlcc, enclc, enclv, ehrtvv, & ehrtcv, ehrtcc, ekinc, ekinv, ecxc, ae_fc_energy, & core_state, ekinc0, etot, frozen_core, iswitch implicit none integer, intent(in) :: nc real(DP),allocatable :: f2vv(:), f2cv(:), f2vc(:), f2cc(:), f1c(:), f1v(:), & f5c(:), f5v(:), vhval(:), vhcore(:), vnew(:,:) real(DP) :: int_0_inf_dr, rhotot, fact integer:: i,n,ierr ! ! when iswitch=1 this routine cannot work because the code does not ! know which are the core and valence states. ! if (iswitch==1) return allocate(f1c(grid%mesh),stat=ierr) allocate(f1v(grid%mesh),stat=ierr) allocate(f2vv(grid%mesh),stat=ierr) allocate(f2cv(grid%mesh),stat=ierr) allocate(f2vc(grid%mesh),stat=ierr) allocate(f2cc(grid%mesh),stat=ierr) allocate(vnew(ndmx,2),stat=ierr) allocate(vhval(ndmx),stat=ierr) allocate(vhcore(ndmx),stat=ierr) allocate(f5c(grid%mesh),stat=ierr) allocate(f5v(grid%mesh),stat=ierr) call set_rc_rv() call v_of_rho_at (aevcharge,aeccharge,vhval,vxcts,excts,excggats, & vnew,.true.,1) call hartree(0,2,grid%mesh,grid,aeccharge,vhcore) vhcore=e2*vhcore fact=1.0_DP/nspin do i=1,grid%mesh rhotot=aevcharge(i,1) if (nspin==2) rhotot=rhotot+aevcharge(i,2) ! ! The integral for the energy due to the interaction with the nuclei ! f1c(i)= v0(i) * aeccharge(i) f1v(i)= v0(i) * rhotot ! ! The integrals for the Hartree energy ! f2vv(i)= vhval (i) * rhotot f2cv(i)= vhcore(i) * rhotot f2vc(i)= vhval(i) * aeccharge(i) f2cc(i)= vhcore(i) * aeccharge(i) ! ! The integral to be subtracted to the sum of the eigenvalues to ! get the kinetic energy ! f5c(i) =-vxcts(i,1)*aeccharge(i)*fact-f1c(i)-f2vc(i)-f2cc(i) if (nspin==2) f5c(i) =f5c(i)-vxcts(i,2)*aeccharge(i)*fact f5v(i) =-vxcts(i,1)*aevcharge(i,1)-f1v(i)-f2cv(i)-f2vv(i) if (nspin==2) f5v(i) =f5v(i)-vxcts(i,2)*aevcharge(i,2) enddo ! ! Now compute the integrals ! enclc= int_0_inf_dr(f1c,grid,grid%mesh,1) enclv= int_0_inf_dr(f1v,grid,grid%mesh,1) ehrtvv=0.5_DP*int_0_inf_dr(f2vv,grid,grid%mesh,2) ehrtcc=0.5_DP*int_0_inf_dr(f2cc,grid,grid%mesh,2) ehrtcv= int_0_inf_dr(f2cv,grid,grid%mesh,2) ekinc= int_0_inf_dr(f5c,grid,grid%mesh,1) ekinv= int_0_inf_dr(f5v,grid,grid%mesh,1) do n=1,nwf if (oc(n)>0.0_DP.and.core_state(n)) ekinc=ekinc+oc(n)*enl(n) if (oc(n)>0.0_DP.and..not.core_state(n)) ekinv=ekinv+oc(n)*enl(n) enddo if (nc==1) ekinc0=ekinc if (frozen_core.and.nc>1) then etot=etot-ekinc+ekinc0 ekinc=ekinc0 endif ae_fc_energy=ekinv+ehrtvv+ehrtcv+ecxc+enclv deallocate(f5c) deallocate(f5v) deallocate(f2vc) deallocate(f2cv) deallocate(f2cc) deallocate(f2vv) deallocate(f1c) deallocate(f1v) deallocate(vnew) deallocate(vhval) deallocate(vhcore) return end subroutine elsd_highv atomic/src/kin_e_density.f900000644000077300007730000000525112341332535016561 0ustar giannozzgiannozz!----------------------------------------------------------------------- subroutine kin_e_density & (ndm, mesh, nwf, ll, oc, chi, r, r2, dx, tau ) !----------------------------------------------------------------------- ! ! calculate the (spherical) kinetic energy density ! tau = sum_nwf 0.5*|\nabla phi|^2 in Cartesian coordinate ! = 0.5*sum_nwf occ(nwf)/4pi*{[d(chi/r)/dr]^2 + (chi/r)^2*ll*(ll+1)/r^2} ! = 0.5*sum_nwf occ(nwf)/4pi*[(1/r*dchi-chi/r^2)^2+(chi/r)^2*ll(ll+1)/r^2)] ! in spherical coordinate ! temporary - must be rewritten in a cleaner way ! implicit none ! input integer ndm, mesh, nwf,ll(nwf) real*8 oc(nwf), chi(ndm,2,nwf),r2(ndm),r(ndm),dx ! output real*8 tau(ndm,2) ! local logical tspin integer i,n real*8 z,full,half,rho_tot, fourpi, & & ocup,ocdn,temp,nll, corr parameter ( fourpi = 4.d0*3.141592653589793d+00 ) real*8 dchi(ndm) tspin = .false. ! tau (:,:)=0.0d0 ! do n=1,nwf half=2*ll(n)+1 full=half+half nll=ll(n)*(ll(n)+1) call deriv5pt(mesh,dx,r,chi(1,1,n),dchi) if( oc(n).le.half) then ocup=oc(n) ocdn=0.d0 else tspin = .true. ocup=half ocdn=oc(n)-half end if ! do i=1,mesh ! kinetic energy density temp=(dchi(i)-chi(i,1,n)/r(i))**2.0d0 & & + chi(i,1,n)**2.0d0/r2(i)*nll tau(i,1)=tau(i,1)+ocup*temp tau(i,2)=tau(i,2)+ocdn*temp end do end do ! do i=1,mesh tau(i,:)=tau(i,:)/fourpi*0.5d0/r2(i) end do return end ! subroutine deriv5pt(mesh,dx,r,v,dv) ! ! numerical derivative using 5-point formula - error: O(dx^5) ! Assumes a logarithmic grid r_i = r_0 exp((i-1)dx) ! implicit none ! input integer mesh real*8 v(mesh), r(mesh), dx ! output: dv = dv/dr = (1/r) dv/dx real*8 dv(mesh) ! integer i ! ! dv(1)=(-25.d0*v(1)+48.d0*v(2)-36.d0*v(3)+16.d0*v(4) & & -3.d0*v(5))/(12.d0*dx*r(1)) dv(2)=(-3.d0*v(1)-10.d0*v(2)+18.d0*v(3)- 6.d0*v(4) & & + v(5))/(12.d0*dx*r(2)) ! do i=3,mesh-2 dv(i)=(v(i-2)-8.d0*v(i-1)+8.d0*v(i+1)-v(i+2))/(12.d0*dx*r(i)) end do ! dv(mesh-1)=( 3.d0*v(mesh)+10.d0*v(mesh-1)-18.d0*v(mesh-2)+ & & 6.d0*v(mesh-3)- v(mesh-4))/(12.d0*dx*r(mesh-1)) dv(mesh)=( 25.d0*v(mesh) -48.d0*v(mesh-1)+36.d0*v(mesh-2)- & & 16.d0*v(mesh-3)+3.d0*v(mesh-4))/(12.d0*dx*r(mesh)) ! return end atomic/src/compute_chi.f900000644000077300007730000001611412341332535016234 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine compute_chi(lam,ikk_in,phi_in,chi_out,xc,e,lbes4) !-------------------------------------------------------------------------- ! ! This routine computes the chi functions: ! |chi> = (\epsilon -T -V_{loc}) |psi> ! use io_global, only : stdout, ionode use kinds, only : DP use radial_grids, only: ndmx, series use ld1inc, only: grid, vpsloc, rho0, verbosity implicit none integer :: & ikk_in,& ! the point after which the chi should be zero lam ! the angular momentum logical :: & lbes4 real(DP) :: & e, & ! input: the energy xc(8), & ! input: the coefficients of the bessel function phi_in(ndmx), & ! input: pseudo wavefunction chi_out(ndmx) ! output: the chi function ! real(DP) :: & j1(ndmx), aux(ndmx), gi(ndmx),& b(4),c(4), arow(ndmx),brow(ndmx),crow(ndmx),drow(ndmx), & b0e, g0, g1, g2, & r_clean, & ddx12, & x4l6, & x6l12, & int_0_inf_dr, & integral integer :: & n, nstart, nst ! ! RRKJ: first expand in a taylor series the phis function ! Since we know that the phis functions are a sum of Bessel ! functions with coefficients xc, we compute analytically ! the asymptotic expansion ! ! ddx12=grid%dx*grid%dx/12.0_dp x4l6=4*lam+6 x6l12=6*lam+12 do n=1,6 j1(n)=phi_in(n)/grid%r(n)**(lam+1) enddo call seriesbes(j1,grid%r,grid%r2,6,c) ! if (lam == 0) then if(lbes4.or.rho0.eq.0.0_dp)then c(1)=xc(1)+xc(2)+xc(3) c(2)=0.0_dp c(3)=-xc(1)*(xc(4)**2/6.0_dp) & -xc(2)*(xc(5)**2/6.0_dp) & -xc(3)*(xc(6)**2/6.0_dp) c(4)=0.0_dp else c(1)=xc(1)+xc(2)+xc(3)+xc(4) c(2)=0.0_dp c(3)=-xc(1)*(xc(5)**2/6.0_dp) & -xc(2)*(xc(6)**2/6.0_dp) & -xc(3)*(xc(7)**2/6.0_dp) & -xc(4)*(xc(8)**2/6.0_dp) c(4)=0.0_dp endif elseif (lam == 3) then c(1)=xc(1)*(48.0_dp*xc(4)**3/5040.0_dp)+ & xc(2)*(48.0_dp*xc(5)**3/5040.0_dp)+ & xc(3)*(48.0_dp*xc(6)**3/5040.0_dp) c(2)=0.0_dp c(3)=-xc(1)*(192.0_dp*xc(4)**5/362880.0_dp) & -xc(2)*(192.0_dp*xc(5)**5/362880.0_dp) & -xc(3)*(192.0_dp*xc(6)**5/362880.0_dp) c(4)=0.0_dp elseif (lam == 2) then c(1)=xc(1)*(xc(4)**2/15.0_dp)+ & xc(2)*(xc(5)**2/15.0_dp)+ & xc(3)*(xc(6)**2/15.0_dp) c(2)=0.0_dp c(3)=-xc(1)*(xc(4)**4/210.0_dp) & -xc(2)*(xc(5)**4/210.0_dp) & -xc(3)*(xc(6)**4/210.0_dp) c(4)=0.0_dp elseif (lam == 1) then c(1)=xc(1)*(xc(4)/3.0_dp)+ & xc(2)*(xc(5)/3.0_dp)+ & xc(3)*(xc(6)/3.0_dp) c(2)=0.0_dp c(3)=-xc(1)*(xc(4)**3/30.0_dp) & -xc(2)*(xc(5)**3/30.0_dp) & -xc(3)*(xc(6)**3/30.0_dp) c(4)=0.0_dp else call errore('compute_chi','lam not programmed',1) endif ! ! and the potential ! do n=1,4 j1(n)=vpsloc(n) enddo if (abs(j1(1)-j1(4))>1.d-12) then call series(j1,grid%r,grid%r2,b) else b=0.0_dp b(1)=j1(1) endif ! ! and compute the taylor expansion of the chis ! b0e=(b(1)-e) g0=x4l6*c(3)-b0e*c(1) g1=x6l12*c(4)-c(1)*b(2) g2=-(b0e*c(3)+b(3)*c(1)) nstart=5 do n=1,nstart-1 chi_out(n)= (g0+grid%r(n)*(g1+g2*grid%r(n)))*grid%r(n)**(lam+3)/grid%sqr(n) enddo do n=1,grid%mesh aux(n)= (g0+grid%r(n)*(g1+g2*grid%r(n))) enddo ! ! set up the equation ! do n=1,grid%mesh gi(n)=phi_in(n)/grid%sqr(n) enddo do n=1,grid%mesh j1(n)=grid%r2(n)*(vpsloc(n)-e)+(lam+0.5_dp)**2 j1(n)=1.0_dp-ddx12*j1(n) enddo do n=nstart,grid%mesh-3 drow(n)= gi(n+1)*j1(n+1) & + gi(n)*(-12.0_dp+10.0_dp*j1(n))+ & gi(n-1)*j1(n-1) brow(n)=10.0_dp*ddx12 crow(n)=ddx12 arow(n)=ddx12 enddo drow(nstart)=drow(nstart)-ddx12*chi_out(nstart-1) chi_out(grid%mesh-2)=0.0_dp chi_out(grid%mesh-1)=0.0_dp chi_out(grid%mesh)=0.0_dp ! ! and solve it ! call tridiag(arow(nstart),brow(nstart),crow(nstart), & drow(nstart),chi_out(nstart),grid%mesh-3-nstart) ! ! put the correct normalization and r dependence ! do n=1,grid%mesh chi_out(n)=chi_out(n)*grid%sqr(n)/grid%r2(n) ! if(lam.eq.0) ! + write(stdout,'(5(e20.13,1x))') ! + r(n),chi_out(n),chi_out(n)/r(n)**(lam+1), ! + aux(n),aux(n)*r(n)**(lam+1) enddo ! ! smooth close to the origin with asymptotic expansion ! do n=nstart,grid%mesh if (abs(chi_out(n)/grid%r(n)**(lam+1)-aux(n)) & .lt.1.e-3_dp*abs(aux(n)) ) goto 100 chi_out(n)=aux(n)*grid%r(n)**(lam+1) enddo 100 if (n.eq.grid%mesh+1.or.grid%r(min(n,grid%mesh)).gt.0.05_dp)then write(stdout,*) lam,n,grid%mesh,grid%r(min(n,grid%mesh)) call errore('compute_chi','n is too large',1) endif ! ! When the input wavefunction is a diverging scattering state ! this routine might become numerically unstable at large r. ! Here chi_out should be 0.0 but it is not due to this instability. ! We now clean chi_out when phi_in > 20.0. ! Clean also after 7.0 a.u.. ! r_clean=100.d0 do n=1,grid%mesh if (abs(phi_in(n))>20.0_DP) then r_clean=grid%r(n) exit endif enddo r_clean=min(r_clean,7.0_DP) if (r_clean 2.e-6_dp) then write(stdout, '(5x,'' l='',i4, '' integral='',f15.9, & & '' r(ikk) '',f15.9)') lam, integral, grid%r(ikk_in) IF (verbosity=='high') THEN do n=ikk_in,grid%mesh write(stdout,*) grid%r(n),gi(n) enddo ENDIF call errore ('compute_chi ','chi too large beyond r_c', 1) endif return end subroutine compute_chi subroutine tridiag(a,b,c,r,u,n) ! ! See Numerical Recipes. ! use kinds, only : DP implicit none integer :: n real(DP) :: a(n),b(n),c(n),r(n),u(n) real(DP) :: gam(n), bet integer j if (abs(b(1)).lt.1.e-10_DP) & call errore('tridiag','b(1) is too small',1) bet=b(1) u(1)=r(1)/bet do j=2,n gam(j)=c(j-1)/bet bet=b(j)-a(j)*gam(j) if (abs(bet) < 1.e-10_DP) & call errore('tridiag','bet is too small',1) u(j)=(r(j)-a(j)*u(j-1))/bet enddo do j=n-1,1,-1 u(j)=u(j)-gam(j+1)*u(j+1) enddo return end subroutine tridiag atomic/src/compute_solution.f900000644000077300007730000001200312341332535017336 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine compute_solution(lam,jam,e,mesh,ndm,grid,vpot,y,beta,ddd,& qq,nbeta,nwfx,lls,jjs,ikk) !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation for ! bound states in a local potential. ! ! This routine works at fixed e ! It allows a nonlocal potential and an overlap ! operator. Therefore it can solve a general schroedinger ! equation necessary to solve a US pseudopotential ! use io_global, only : stdout use kinds, only : DP use radial_grids, only: radial_grid_type, series implicit none type(radial_grid_type), intent(in) :: grid integer :: & lam, & ! l angular momentum mesh,& ! size of radial mesh ndm, & ! maximum radial mesh nbeta,& ! number of beta function nwfx, & ! maximum number of beta functions lls(nbeta),&! for each beta the angular momentum ikk(nbeta) ! for each beta the point where it become zero real(DP) :: & e, & ! output eigenvalue jam, & ! j angular momentum vpot(mesh),&! the local potential y(mesh), & ! the output solution jjs(nwfx), & ! the j angular momentum beta(ndm,nwfx),& ! the beta functions ddd(nwfx,nwfx),qq(nwfx,nwfx) ! parameters for computing B_ij ! ! the local variables ! real(DP) :: & ddx12, & ! dx**2/12 used for Numerov integration sqlhf, & ! the term for angular momentum in equation ze2, & ! possible coulomb term aroun the origin (set 0) b(0:3), & ! coefficients of taylor expansion of potential sum, &! auxiliary yln, xp, expn,& ! used to compute the tail of the solution int_0_inf_dr ! integral function real(DP), allocatable :: & f(:), & ! the f function el(:),c(:) ! auxiliary for inward integration integer :: & n, & ! counter on mesh points ik, & ! matching point ns, & ! counter on beta functions l1, & ! lam+1 nst, & ! used in the integration routine ierr, & nstart ! starting point for inward integration if (mesh.ne.grid%mesh) call errore('compute_solution','mesh dimension is not as expected',1) ! ! set up constants and allocate variables the ! allocate(f(mesh), stat=ierr) allocate(el(mesh), stat=ierr) allocate(c(mesh), stat=ierr) ddx12=grid%dx*grid%dx/12.0_dp l1=lam+1 nst=l1*2 sqlhf=(DBLE(lam)+0.5_dp)**2 ! ! series developement of the potential near the origin ! ze2=0.0_dp do n=1,4 y(n)=vpot(n)-ze2/grid%r(n) enddo call series(y,grid%r,grid%r2,b) ! write(stdout,*) 'eneter lam,eup,elw,e',lam,nbeta,eup,elw,e ! ! set up the f-function and determine the position of its last ! change of sign ! f < 0 (approximatively) means classically allowed region ! f > 0 " " " forbidden " ! ik=0 f(1)=ddx12*(grid%r2(1)*(vpot(1)-e)+sqlhf) do n=2,mesh f(n)=ddx12*(grid%r2(n)*(vpot(n)-e)+sqlhf) if( f(n).ne.sign(f(n),f(n-1)).and.n.lt.mesh-5 ) ik=n enddo if (ik.eq.0.and.nbeta.eq.0) ik=mesh*3/4 if(ik.ge.mesh-2) then do n=1,mesh write(stdout,*) grid%r(n), vpot(n), f(n) enddo call errore('compute_solution', 'No point found for matching',1) endif ! ! determine if ik is sufficiently large ! do ns=1,nbeta if (lls(ns).eq.lam.and.ikk(ns).gt.ik) ik=ikk(ns) enddo ! ! if everything is ok continue the integration and define f ! do n=1,mesh f(n)=1.0_dp-f(n) enddo ! ! determination of the wave-function in the first two points by ! series developement ! call start_scheq( lam, e, b, grid, ze2, y ) ! ! outward integration before ik ! call integrate_outward (lam,jam,e,mesh,ndm,grid,f, b,y,beta,ddd,qq,& nbeta,nwfx,lls,jjs,ikk,ik) ! ! inward integration up to ik ! call integrate_inward(e,mesh,ndm,grid,f,y,c,el,ik,nstart) ! ! exponential tail of the solution if it was not computed ! if (nstart.lt.mesh) then do n=nstart,mesh-1 if (y(n) == 0.0_dp) then y(n+1)=0.0_dp else yln=log(abs(y(n))) xp=-sqrt(12.0_dp*abs(1.0_dp-f(n))) expn=yln+xp if (expn.lt.-80.0_dp) then y(n+1)=0.0_dp else y(n+1)=sign(exp(expn),y(n)) endif endif enddo endif ! ! normalize the eigenfunction and exit ! do n=1,mesh el(n)=grid%r(n)*y(n)*y(n) enddo sum=int_0_inf_dr(el,grid,mesh,nst) sum=sqrt(sum) do n=1,mesh y(n)=grid%sqr(n)*y(n)/sum enddo deallocate(el) deallocate(f ) deallocate(c ) return end subroutine compute_solution atomic/src/default_conf.f900000644000077300007730000001214612341332535016367 0ustar giannozzgiannozz! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE default_conf(zed,config) ! ! This subroutine provides a default electronic configuration for each atom. ! USE kinds, ONLY : DP IMPLICIT NONE CHARACTER(LEN=80), INTENT(OUT) :: config REAL(DP), INTENT(IN) :: zed INTEGER :: ized ized=NINT(zed) IF (ABS(zed-ized)>1.d-8) CALL errore('default_conf',& 'integer zed is required',1) IF (ized==1) config='1s1.0' IF (ized==2) config='1s2.0' IF (ized==3) config='[He] 2s1.0' IF (ized==4) config='[He] 2s2.0' IF (ized==5) config='[He] 2s2.0 2p1.0' IF (ized==6) config='[He] 2s2.0 2p2.0' IF (ized==7) config='[He] 2s2.0 2p3.0' IF (ized==8) config='[He] 2s2.0 2p4.0' IF (ized==9) config='[He] 2s2.0 2p5.0' IF (ized==10) config='[He] 2s2.0 2p6.0' IF (ized==11) config='[Ne] 3s1.0' IF (ized==12) config='[Ne] 3s2.0' IF (ized==13) config='[Ne] 3s2.0 3p1.0' IF (ized==14) config='[Ne] 3s2.0 3p2.0' IF (ized==15) config='[Ne] 3s2.0 3p3.0' IF (ized==16) config='[Ne] 3s2.0 3p4.0' IF (ized==17) config='[Ne] 3s2.0 3p5.0' IF (ized==18) config='[Ne] 3s2.0 3p6.0' IF (ized==19) config='[Ar] 4s1.0' IF (ized==20) config='[Ar] 4s2.0' IF (ized==21) config='[Ar] 4s2.0 3d1.0' IF (ized==22) config='[Ar] 4s2.0 3d2.0' IF (ized==23) config='[Ar] 4s2.0 3d3.0' IF (ized==24) config='[Ar] 4s1.0 3d5.0' IF (ized==25) config='[Ar] 4s2.0 3d5.0' IF (ized==26) config='[Ar] 4s2.0 3d6.0' IF (ized==27) config='[Ar] 4s2.0 3d7.0' IF (ized==28) config='[Ar] 4s2.0 3d8.0' IF (ized==29) config='[Ar] 4s1.0 3d10.0' IF (ized==30) config='[Ar] 4s2.0 3d10.0' IF (ized==31) config='[Ar] 4s2.0 3d10.0 4p1.0' IF (ized==32) config='[Ar] 4s2.0 3d10.0 4p2.0' IF (ized==33) config='[Ar] 4s2.0 3d10.0 4p3.0' IF (ized==34) config='[Ar] 4s2.0 3d10.0 4p4.0' IF (ized==35) config='[Ar] 4s2.0 3d10.0 4p5.0' IF (ized==36) config='[Ar] 4s2.0 3d10.0 4p6.0' IF (ized==37) config='[Kr] 5s1.0' IF (ized==38) config='[Kr] 5s2.0' IF (ized==39) config='[Kr] 5s2.0 4d1.0' IF (ized==40) config='[Kr] 5s2.0 4d2.0' IF (ized==41) config='[Kr] 5s1.0 4d4.0' IF (ized==42) config='[Kr] 5s1.0 4d5.0' IF (ized==43) config='[Kr] 5s2.0 4d5.0' IF (ized==44) config='[Kr] 5s1.0 4d7.0' IF (ized==45) config='[Kr] 5s1.0 4d8.0' IF (ized==46) config='[Kr] 5s0.0 4d10.0' IF (ized==47) config='[Kr] 5s1.0 4d10.0' IF (ized==48) config='[Kr] 5s2.0 4d10.0' IF (ized==49) config='[Kr] 5s2.0 4d10.0 5p1.0' IF (ized==50) config='[Kr] 5s2.0 4d10.0 5p2.0' IF (ized==51) config='[Kr] 5s2.0 4d10.0 5p3.0' IF (ized==52) config='[Kr] 5s2.0 4d10.0 5p4.0' IF (ized==53) config='[Kr] 5s2.0 4d10.0 5p5.0' IF (ized==54) config='[Kr] 5s2.0 4d10.0 5p6.0' IF (ized==55) config='[Xe] 6s1.0' IF (ized==56) config='[Xe] 6s2.0' IF (ized==57) config='[Xe] 6s2.0 5d1.0 4f0.0' IF (ized==58) config='[Xe] 6s2.0 5d1.0 4f1.0' IF (ized==59) config='[Xe] 6s2.0 5d0.0 4f3.0' IF (ized==60) config='[Xe] 6s2.0 5d0.0 4f4.0' IF (ized==61) config='[Xe] 6s2.0 5d0.0 4f5.0' IF (ized==62) config='[Xe] 6s2.0 5d0.0 4f6.0' IF (ized==63) config='[Xe] 6s2.0 5d0.0 4f7.0' IF (ized==64) config='[Xe] 6s2.0 5d1.0 4f7.0' IF (ized==65) config='[Xe] 6s2.0 5d0.0 4f9.0' IF (ized==66) config='[Xe] 6s2.0 5d0.0 4f10.0' IF (ized==67) config='[Xe] 6s2.0 5d0.0 4f11.0' IF (ized==68) config='[Xe] 6s2.0 5d0.0 4f12.0' IF (ized==69) config='[Xe] 6s2.0 5d0.0 4f13.0' IF (ized==70) config='[Xe] 6s2.0 5d0.0 4f14.0' IF (ized==71) config='[Xe] 6s2.0 5d1.0 4f14.0' IF (ized==72) config='[Xe] 6s2.0 5d2.0 4f14.0' IF (ized==73) config='[Xe] 6s2.0 5d3.0 4f14.0' IF (ized==74) config='[Xe] 6s2.0 5d4.0 4f14.0' IF (ized==75) config='[Xe] 6s2.0 5d5.0 4f14.0' IF (ized==76) config='[Xe] 6s2.0 5d6.0 4f14.0' IF (ized==77) config='[Xe] 6s2.0 5d7.0 4f14.0' IF (ized==78) config='[Xe] 6s1.0 5d9.0 4f14.0' IF (ized==79) config='[Xe] 6s1.0 5d10.0 4f14.0' IF (ized==80) config='[Xe] 6s2.0 5d10.0 4f14.0' IF (ized==81) config='[Xe] 6s2.0 5d10.0 4f14.0 6p1.0' IF (ized==82) config='[Xe] 6s2.0 5d10.0 4f14.0 6p2.0' IF (ized==83) config='[Xe] 6s2.0 5d10.0 4f14.0 6p3.0' IF (ized==84) config='[Xe] 6s2.0 5d10.0 4f14.0 6p4.0' IF (ized==85) config='[Xe] 6s2.0 5d10.0 4f14.0 6p5.0' IF (ized==86) config='[Xe] 6s2.0 5d10.0 4f14.0 6p6.0' IF (ized==87) config='[Rn] 7s1.0' IF (ized==88) config='[Rn] 7s2.0' IF (ized==89) config='[Rn] 7s2.0 6d1.0 5f0.0' IF (ized==90) config='[Rn] 7s2.0 6d2.0 5f0.0' IF (ized==91) config='[Rn] 7s2.0 6d1.0 5f2.0' IF (ized==92) config='[Rn] 7s2.0 6d1.0 5f3.0' IF (ized==93) config='[Rn] 7s2.0 6d1.0 5f4.0' IF (ized==94) config='[Rn] 7s2.0 6d0.0 5f6.0' IF (ized==95) config='[Rn] 7s2.0 6d0.0 5f7.0' IF (ized==96) config='[Rn] 7s2.0 6d1.0 5f7.0' IF (ized==97) config='[Rn] 7s2.0 6d0.0 5f9.0' IF (ized==98) config='[Rn] 7s2.0 6d0.0 5f10.0' IF (ized==99) config='[Rn] 7s2.0 6d0.0 5f11.0' IF (ized==100) config='[Rn] 7s2.0 6d0.0 5f12.0' IF (ized==101) config='[Rn] 7s2.0 6d0.0 5f13.0' IF (ized==102) config='[Rn] 7s2.0 6d0.0 5f14.0' IF (ized==103) config='[Rn] 7s2.0 7p1.0 5f14.0' RETURN END SUBROUTINE default_conf atomic/src/cfdsol.f900000644000077300007730000000763512341332535015217 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! This routine is a f90 translation of the routine present in ! Vanderbilt code. ! !----------------------------------------------------------------------- ! subroutine cfdsol(zz,yy,jj1,jj2,idim1) ! !----------------------------------------------------------------------- ! ! routine for solving coupled first order differential equations ! ! d yy(x,1) ! --------- = zz(x,1,1) * yy(x,1) + zz(x,1,2) * yy(2,1) ! dx ! ! d yy(x,2) ! --------- = zz(x,2,1) * yy(x,1) + zz(x,2,2) * yy(2,1) ! dx ! ! ! using fifth order predictor corrector algorithm ! ! routine integrates from jj1 to jj2 and can cope with both cases ! jj1 < jj2 and jj1 > jj2. first five starting values of yy must ! be provided by the calling program. ! !----------------------------------------------------------------------- ! ! use kinds, only : DP implicit none integer :: idim1, jj1, jj2, ip real(DP):: zz(idim1,2,2),yy(idim1,2) real(DP):: fa(0:5),fb(0:5),abp(1:5),amc(0:4) real(DP):: arp, brp integer :: isgn, i, j ! ! !----------------------------------------------------------------------- ! ! i n i t i a l i s a t i o n ! ! decide whether integrating from: ! left to right ---> isgn = + 1 ! or right to left ---> isgn = - 1 ! isgn = ( jj2 - jj1 ) / iabs( jj2 - jj1 ) ! ! run some test just to be conservative if ( isgn .eq. + 1 ) then if ( jj1 .le. 5 .or. jj2 .gt. idim1 ) then write(6,10) isgn,jj1,jj2,idim1 call errore('cfdsol','stopping jj1 to small or jj2 to large',1) endif elseif ( isgn .eq. - 1 ) then if ( jj1 .ge. ( idim1 - 4 ) .or. jj2 .lt. 1 ) then write(6,10) isgn,jj1,jj2,idim1 call errore('cfdsol','stopping jj1 to large or jj2 too small',1) endif else write(6,10) isgn,jj1,jj2,idim1 endif 10 format(' ***error in subroutine cfdsol',/, & & ' isgn =',i2,' jj1 =',i5,' jj2 =',i5,' idim1 =',i5, & & ' are not allowed') ! ! integration coefficients ! abp(1) = 1901.0_dp / 720.0_dp abp(2) = -1387.0_dp / 360.0_dp abp(3) = 109.0_dp / 30.0_dp abp(4) = -637.0_dp / 360.0_dp abp(5) = 251.0_dp / 720.0_dp amc(0) = 251.0_dp / 720.0_dp amc(1) = 323.0_dp / 360.0_dp amc(2) = -11.0_dp / 30.0_dp amc(3) = 53.0_dp / 360.0_dp amc(4) = -19.0_dp / 720.0_dp ! ! set up the arrays of derivatives do j = 1,5 ip = jj1 - isgn * j fa(j) = zz(ip,1,1) * yy(ip,1) + zz(ip,1,2) * yy(ip,2) fb(j) = zz(ip,2,1) * yy(ip,1) + zz(ip,2,2) * yy(ip,2) enddo ! !----------------------------------------------------------------------- ! ! i n t e g r a t i o n l o o p ! do j = jj1,jj2,isgn ! ! predictor (adams-bashforth) ! arp = yy(j-isgn,1) brp = yy(j-isgn,2) do i = 1,5 arp = arp + DBLE(isgn) * abp(i) * fa(i) brp = brp + DBLE(isgn) * abp(i) * fb(i) enddo fa(0) = zz(j,1,1) * arp + zz(j,1,2) * brp fb(0) = zz(j,2,1) * arp + zz(j,2,2) * brp ! ! corrector (adams-moulton) ! yy(j,1) = yy(j-isgn,1) yy(j,2) = yy(j-isgn,2) do i = 0,4,1 yy(j,1) = yy(j,1) + DBLE(isgn) * amc(i) * fa(i) yy(j,2) = yy(j,2) + DBLE(isgn) * amc(i) * fb(i) enddo ! ! book keeping ! do i = 5,2,-1 fa(i) = fa(i-1) fb(i) = fb(i-1) enddo fa(1) = zz(j,1,1) * yy(j,1) + zz(j,1,2) * yy(j,2) fb(1) = zz(j,2,1) * yy(j,1) + zz(j,2,2) * yy(j,2) enddo return end subroutine cfdsol atomic/src/set_rho_core.f900000644000077300007730000001353512341332535016414 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine set_rho_core !----------------------------------------------------------------------- ! ! input : all-electron wavefunctions + valence states ! output: smoothed core charge for r > rcore ! use kinds, only : dp use constants, only : pi use io_global, only : stdout, ionode, ionode_id use mp, only : mp_bcast use mp_world, only : world_comm use ld1inc, only : nlcc, grid, rhoc, aeccharge, psccharge, rcore, & nwf, oc, rel, core_state, psi, file_core, new_core_ps,& lpaw, lnc2paw implicit none real(DP) :: drho, const, br1, br2, & eps1, eps2, br12, xc(8), a, b, eps12, totrho real(DP), allocatable:: rhov(:) real(DP), external :: int_0_inf_dr integer :: i, ik, n, ns, ios if (nlcc) then write(stdout,'(/,5x,'' Computing core charge for nlcc: '')') else if (lpaw) write(stdout,'(/,5x,'' Computing core charge for PAW: '')') end if allocate (rhov(grid%mesh)) ! ! calculates core charge density ! do n=1,grid%mesh rhov(n) = 0.0_dp rhoc(n) = 0.0_dp do ns=1,nwf if (rel==2) then if (core_state(ns)) then rhoc(n)=rhoc(n)+oc(ns)*(psi(n,1,ns)**2+psi(n,2,ns)**2) else rhov(n)=rhov(n)+oc(ns)*(psi(n,1,ns)**2+psi(n,2,ns)**2) endif else if (core_state(ns)) then rhoc(n) = rhoc(n) + oc(ns)*psi(n,1,ns)**2 else rhov(n) = rhov(n) + oc(ns)*psi(n,1,ns)**2 endif endif enddo enddo totrho = int_0_inf_dr(rhoc,grid,grid%mesh,2) if (totrho<1.d-6.and.lpaw) then ! ! All valence charge for this atom (mainly for H) ! aeccharge(1:grid%mesh) = 0.0_DP psccharge(1:grid%mesh) = 0.0_DP goto 1100 endif ! write(stdout,'("Integrated core charge",f15.10)') totrho aeccharge(1:grid%mesh) = rhoc(1:grid%mesh) ! if (rcore > 0.0_dp) then ! rcore read on input do ik=1,grid%mesh if (grid%r(ik) > rcore) go to 100 enddo call infomsg('set_rho_core','rcore too big') return else ! rcore determined by the condition rhoc(rcore) = 2*rhov(rcore) do ik=1,grid%mesh if (rhoc(ik) < 2.0 * rhov(ik)) go to 100 enddo end if 100 rcore=grid%r(ik) drho = ( rhoc(ik+1)/grid%r2(ik+1) - rhoc(ik)/grid%r2(ik) ) / grid%dx / grid%r(ik) ! ! true_rho = rhoc(r)/r**2/4 pi ! (factor 1/r from logarithmic mesh) ! smoothened core charge density for nonlinear core correction: ! rhoc(r) = core charge for r > rcore ! rhoc(r) = r^2 a sin(b r)/r for r < rcore ! if (new_core_ps) then call compute_phius(1,ik,aeccharge,rhoc,xc,0,' ') else if (drho > 0.0_dp) then call infomsg('set_rho_core','d rho/ d r > 0') return endif const= grid%r(ik)*drho / ( rhoc(ik)/grid%r2(ik) ) + 1.0_dp if (const > 0.0_dp) then br1 = 0.00001_dp br2 = pi/2.0_dp-0.00001_dp else br1 = pi/2.0_dp+0.00001_dp br2 = pi end if do n=1, 15 eps1 = br1 - const*tan(br1) eps2 = br2 - const*tan(br2) br12 = (br1+br2)/2.0_dp eps12 = br12 - const*tan(br12) if(eps1*eps12 < 0.0_dp) then br2 = br12 else if(eps12*eps2 < 0.0_dp) then br1 = br12 else call errore('set_rho_core','error in bisection',n) end if end do b = br12/grid%r(ik) a = ( rhoc(ik)/grid%r2(ik) ) * grid%r(ik)/sin(br12) do n=1,ik rhoc(n) = a*sin(b*grid%r(n))/grid%r(n) * grid%r2(n) end do endif if (lpaw) then if (lnc2paw) then ! Mimic NC calculation. If NLCC, the pseudized core charge. if (nlcc) then aeccharge(1:grid%mesh) = rhoc(1:grid%mesh) ! Here one could set another pseudized ccharge, for ! example with a larger matching radius. Right now, ! just take the same as the AE (ie NC) one: psccharge(1:grid%mesh) = rhoc(1:grid%mesh) else ! Reference NC calculation does not have core charge. aeccharge(1:grid%mesh) = 0._dp psccharge(1:grid%mesh) = 0._dp end if else ! aeccharge(1:grid%mesh) = rhoc(1:grid%mesh) if (nlcc) then psccharge(1:grid%mesh) = rhoc(1:grid%mesh) else psccharge(1:grid%mesh) = 0._dp end if end if end if write(stdout,'(/,5x,'' r > '',f4.2,'' : true rho core'')') grid%r(ik) if (new_core_ps) then write(stdout,'(6x,"Core charge pseudized with two Bessel functions")') else write(stdout,110) grid%r(ik), a, b endif 110 format (5x, ' r < ',f4.2,' : rho core = a sin(br)/r', & ' a=',f7.2,' b=',f7.2/) 1100 continue if (file_core .ne. ' ') then write(stdout,'(6x, "***Writing file ",a, " ***")') trim(file_core) if (ionode) & open(unit=26,file=file_core, status='unknown', iostat=ios, err=300 ) 300 call mp_bcast(ios, ionode_id, world_comm) call errore('set_rho_core','opening file '//file_core,abs(ios)) if (ionode) then if (totrho>1.d-6) then do n=1,grid%mesh write(26,'(4f20.10)') grid%r(n),rhoc(n),rhov(n),aeccharge(n) enddo else do n=1,grid%mesh write(26,'(2f20.10)') grid%r(n),rhov(n) enddo endif close(26) endif endif totrho = int_0_inf_dr(rhoc,grid,grid%mesh,2) write(stdout,'(6x,''Integrated core pseudo-charge : '',f6.2)') totrho if (.not.nlcc) rhoc(1:grid%mesh) = 0.0_dp deallocate (rhov) return end subroutine set_rho_core atomic/src/c6_dft.f900000644000077300007730000002163512341332535015106 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! #undef DEBUG !--------------------------------------------------------------- subroutine c6_dft (mesh, zed, grid) !-------------------------------------------------------------------- ! use kinds, only : DP use constants, only : e2, pi, fpi, BOHR_RADIUS_ANGS use ld1inc, only : lsd, nwf, oc, nn, ll, isw, psi, enl, vpot,vxt,vh, & enne, latt, rho use radial_grids, only: radial_grid_type, ndmx ! implicit none ! ! I/O variables ! type(radial_grid_type), intent(in) :: grid integer mesh , mesh_save real(DP) :: zed ! ! local variables ! logical :: csi, l_add_tf_term real(DP) :: vnew(ndmx,2), rhoc1(ndmx), ze2, fac, vme(ndmx) real(DP) :: rho_save(ndmx,2) real(DP) :: error, error2, e, charge, beta, u, alpha, dalpha, c6, du1, & du2, factor, thresh real(DP), allocatable :: y(:), yy(:), sqr(:) real(DP), allocatable :: dvpot(:), dvscf(:), drho(:), dvhx(:), dvxc(:), pp(:) complex(DP), allocatable :: dy(:), drho_old(:) integer i, is, n, l, iu, Nu, Nc, counter, nstop, nerr allocate ( y(mesh),yy(mesh),sqr(mesh) ) allocate ( dvpot(mesh),dvscf(mesh),drho(mesh),dvhx(mesh),dvxc(mesh),pp(mesh) ) allocate ( dy(mesh), drho_old(mesh) ) ! write(6,'(/,/,/,5x,20(''-''),'' Compute C6 from polarizability.'',10(''-''),/)') ! if (mesh.ne.grid%mesh) call errore('c6_dft',' mesh dimension is not as expected',1) counter = 1 do i = 1, mesh if (rho(i,1) .gt. 1.0d-30) counter = counter + 1 enddo mesh_save = mesh mesh = counter if (lsd .ne. 0) call errore ('c6_dft', 'implemented only for non-magnetic ions', lsd) csi = .true. do i = 1, nwf csi = csi .and. ( ((ll(i).eq.0) .and. (oc(i).eq.2 )) .or. & ((ll(i).eq.1) .and. (oc(i).eq.6 )) .or. & ((ll(i).eq.2) .and. (oc(i).eq.10)) .or. & ((ll(i).eq.3) .and. (oc(i).eq.14)) ) enddo if (.not. csi) call errore ('c6_dft', 'implemented only for closed-shell ions', 1) ! n = 1 l = 0 e = -1.d-7 charge=0.d0 ze2 = - zed * e2 thresh = 1.d-10 ! rho_save = rho rho=0.0_dp do n=1,nwf do i=1,mesh rho(i,isw(n))=rho(i,isw(n))+oc(n)*(psi(i,1,n)**2+psi(i,2,n)**2) enddo enddo error = 0.d0 do i=1,mesh error = error + abs( rho(i,1)-rho_save(i,1) ) * grid%r2(i) * grid%dx error = error + abs( rho(i,2)-rho_save(i,2) ) * grid%r2(i) * grid%dx end do if (error > 1.d-8) then write (*,*) error call errore('c6_dft','charge density rho from last vnew is inaccurate',1) end if rhoc1=0.d0 call new_potential(ndmx,mesh,grid,zed,vxt,lsd,.false.,latt,enne,rhoc1,rho,vh,vnew,0) error = 0.d0 do i=1,mesh error = error + abs( vpot(i,1)-vnew(i,1) ) * grid%r2(i) * grid%dx error = error + abs( vpot(i,2)-vnew(i,2) ) * grid%r2(i) * grid%dx end do write (*,*) "Vpot-Vnew", error nerr = 0 do n=1,nwf if (oc(n) >= 0.0_dp) then is=isw(n) call ascheq (nn(n),ll(n),enl(n),mesh,grid,vnew(1,is),ze2,& thresh,psi(1,1,n),nstop) nerr = nerr + nstop write (*,'(4i3,2f10.5,i5)') n, nn(n),ll(n),isw(n),oc(n),enl(n),nstop else enl(n)=0.0_dp psi(:,:,n)=0.0_dp end if end do ! from now on rho is the REAL rho w/o the volume element do i = 1, mesh rho(i,1) = rho(i,1) / (fpi*grid%r(i)**2) end do ! ! initialize external perturbation (electric field) ! call init_dpot(grid%r,mesh,dvpot) ! ! derivative of xc-potential ! call dvxc_dn(mesh, rho, dvxc) ! !write(*,'(1PE20.12)')sum(abs(dvxc)) !stop write(6,'(5x,''Frequency dependent polarizability is written into freq-pol.dat'',/)') c6 = 0.0d0 alpha = 0.0d0 open(1, file = 'freq-pol-dft.dat') write (1,'(15x," u alpha(angstrong) alpha(a.u.) ",/)') ! Nu = 230 Nc = 50 du1 = 0.1d0 du2 = 0.25d0 u = -du1 ! do iu=0,Nu ! if (iu .le. 50) then u = u + du1 else u = u + du2 endif ! if (iu.eq.0) then do i=1,mesh dvscf(i) = dvpot(i) drho_old(i) = 0.d0 end do end if beta = 0.05 dalpha = 1.0d+99 alpha = 0.d0 counter = 0 do while (dalpha > 1.d-9) counter = counter + 1 ! ! solve Sternheimer equation for the auxiliary wavefunction ! drho = 0.d0 do n=1,nwf do l = 1 + ll(n), max( 1 - ll(n), 0 ), - 2 ! write (*,*) l, ll(n) y(1:mesh) = psi(1:mesh,1,n)/grid%sqr(1:mesh) vme(:) = vnew(:,isw(n)) - enl(n) call sternheimer(u,l,ll(n),mesh,grid%dx,grid%r,grid%sqr,grid%r2,vme,zed,y,dvscf,dy) fac = 2.0d0 * (2.d0 * ll(n) + 1.d0 ) if (ll(n)==1 .and. l==2) fac = fac * 2.d0/3.d0 if (ll(n)==1 .and. l==0) fac = fac * 1.d0/3.d0 if (ll(n)==2 .and. l==3) fac = fac * 3.d0/5.d0 if (ll(n)==2 .and. l==1) fac = fac * 2.d0/5.d0 call inc_drho_of_r(mesh, grid%dx, grid%r, grid%r2, y, dy, fac, drho) #ifdef DEBUG write (*,*) "========================", n, l write (*,*) "y(1:3)" write (*,*) y(1:3) write (*,*) "dy(1:3)" write (*,*) dy(1:3) write (*,*) "drho(1:3)" write (*,*) drho(1:3) #endif end do end do #ifdef DEBUG write (*,*) "========================" write (*,*) "drho(1:3)" write (*,*) drho(1:3) write (*,*) "drho(20:22)" write (*,*) drho(20:22) write (*,*) "drho(40:42)" write (*,*) drho(40:42) write (*,*) "drho(mesh-2:mesh)" write (*,*) drho(mesh-2:mesh) #endif ! ! compute dv of drho (w/o the TF term) ! l_add_tf_term = .false. call dv_of_drho(mesh, grid%dx, grid%r,grid%r2,rho,drho,dvhx,dvxc,pp,l_add_tf_term) #ifdef DEBUG write (*,*) "========================" write (*,*) "dvhx(1:3)" write (*,*) dvhx(1:3) write (*,*) "dvhx(20:22)" write (*,*) dvhx(20:22) write (*,*) "dvhx(40:42)" write (*,*) dvhx(40:42) write (*,*) "dvhx(mesh-2:mesh)" write (*,*) dvhx(mesh-2:mesh) write (*,*) "========================" write (*,*) "pp(1:3)" write (*,*) pp(1:3) write (*,*) "pp(20:22)" write (*,*) pp(20:22) write (*,*) "pp(40:42)" write (*,*) pp(40:42) write (*,*) "pp(mesh-2:mesh)" write (*,*) pp(mesh-2:mesh) #endif ! ! mix ! error = 0.d0 error2 = 0.d0 do i=1,mesh dvscf(i) = dvscf(i) + beta * (dvpot(i)+dvhx(i) -dvscf(i)) error = error + abs (drho(i) -drho_old(i)) error2 = error2 + abs (drho(i) -drho_old(i))* grid%r(i) * grid%dx drho_old(i) = drho(i) end do dalpha = abs(alpha + pp(mesh)) alpha = -pp(mesh) ! write (*,'(4e16.6)') alpha, dalpha, error, error2 end do write (1,'(17x, f8.4, 3x, 1PE14.6, 9x, 1PE14.6)') u, pp(mesh)*BOHR_RADIUS_ANGS**3, pp(mesh) if (iu .eq. 0) & write (6,'(5x, "Static polarizability: ", f10.5, " (in angstrom^3) --->", f10.5,& & " (in e^2a0^3)")') pp(mesh)*BOHR_RADIUS_ANGS**3, pp(mesh) if (iu .eq. 0) factor = 0.5d0 * du1 if (iu .gt. 0 .and. iu .lt. Nc) factor = du1 if (iu .eq. Nc) factor = 0.5d0 * ( du1 + du2) if (iu .gt. Nc .and. iu .lt. Nu) factor = du2 if (iu .eq. Nu) factor = 0.5d0 * du2 c6 = c6 + factor*alpha*alpha end do c6 = c6 * 3.d0 / pi write (*,'(/, 5x, a, f12.6)') "C6 coefficient in units [e2*a0**5]", c6/e2 ! write(6,'(/,5x,20(''-''),'' End of C6 calculation '',20(''-''),/)') deallocate ( dy ) deallocate ( y, yy, sqr ) deallocate ( dvpot, dvscf, drho, dvhx, pp ) return end subroutine c6_dft !-------------------------------------------------------------------- subroutine inc_drho_of_r(mesh, dx, r, r2, y, dy, fac, drho) !-------------------------------------------------------------------- ! compute the first order variation of the density from ! the zeroth and first order auxiliary wavefunctions y and dy ! use constants, only : e2, pi, fpi implicit none ! ! I/O vaiables ! integer mesh real (kind=8) :: dx, fac, r(mesh), r2(mesh), y(mesh), drho(mesh) complex (kind=8) :: dy(mesh) ! local variables integer i do i=1,mesh drho(i) = drho(i) + fac * 2.d0 * y(i) * real(dy(i)) * r(i) / (fpi*r2(i)) end do return end subroutine atomic/src/green.f900000644000077300007730000000514612341332535015040 0ustar giannozzgiannozz! !--------------------------------------------------------------- subroutine green(y,lam,e,dvy,chi,vpot,ze2) !--------------------------------------------------------------- ! use kinds, only: DP use ld1inc, only: grid use radial_grids, only: ndmx, series implicit none ! ! I/O variables ! integer :: lam real(DP) :: y(ndmx), chi(ndmx), dvy(ndmx), vpot(ndmx) real(DP) :: e, ze2 ! ! local variables ! integer :: i, l1, ncross, imatch real(DP) :: f(ndmx), g(ndmx) real(DP) :: work(ndmx), int_0_inf_dr real(DP) :: a(0:3), b(0:3), c0, c1, c2, c3, c4, b0e real(DP) :: rr1, rr2, r1, r2 real(DP) :: ddx12, sqlhf, xl1, x4l6, x6l12, x8l20 real(DP) :: gi, gim1 real(DP) :: fac ! set up constants and initialize ddx12=grid%dx*grid%dx/12.0 l1=lam+1 sqlhf=(DBLE(lam)+.5)**2 xl1=l1 x4l6=4*lam+6 x6l12=6*lam+12 x8l20=8*lam+20 ! series developement of the potential and r.h.s. term near the origin do i=1,4 y(i)=vpot(i)-ze2/grid%r(i) end do call series(y,grid%r,grid%r2,b) do i=1,4 y(i)= dvy(i)/grid%r(i)**l1 end do call series(y,grid%r,grid%r2,a) ! ! determine the position of the last change of sign of the f-function ! f < 0 (approximatively) means classically allowed region ! f > 0 " " " forbidden " ! set up the f-, g- and y-functions ! f(1)=ddx12*(grid%r2(1)*(vpot(1)-e)+sqlhf) do i=2,grid%mesh f(i)=ddx12*(grid%r2(i)*(vpot(i)-e)+sqlhf) if( f(i) .ne. sign(f(i),f(i-1)) ) imatch=i end do do i=1,grid%mesh f(i)=1-f(i) g(i)=ddx12*dvy(i)*grid%r(i)*grid%sqr(i) y(i)=0.d0 end do ! wave-function in the first two points by series developement b0e=b(0)-e c0 = 1.0d0 c1=0.5*ze2*c0/xl1 c2=(c1*ze2+b0e*c0+a(0))/x4l6 c3=(c2*ze2+c1*b0e+b(1)*c0+a(1))/x6l12 c4=(c3*ze2+c2*b0e+c1*b(1)+b(2)*c0+a(2))/x8l20 r1=grid%r(1) r2=grid%r(2) rr1=(c0+r1*(c1+r1*(c2+r1*(c3+r1*c4))))*r1**l1 rr2=(c0+r2*(c1+r2*(c2+r2*(c3+r2*c4))))*r2**l1 y(1)=rr1/grid%sqr(1) y(2)=rr2/grid%sqr(2) ! ! new set up of the g- function gim1 = g(1) do i=2,grid%mesh-1 gi=g(i) g(i)=gim1+10.0d0*gi+g(i+1) gim1=gi end do ! outward integration: numerov's algorithm call outward(y,f,g,grid%mesh,imatch,ncross) ! inward integration: froese's algorithm call inward(y,f,g,grid%mesh,imatch) !-orthogonalize to the 0^th order eigenvector do i=1,grid%mesh y(i) = y(i)*grid%sqr(i) work(i)=y(i)*chi(i) end do fac=int_0_inf_dr(work,grid,grid%mesh,2*lam+2) do i=1,grid%mesh y(i) = y(i) - fac*chi(i) end do ! return end subroutine green atomic/src/grad_log.f900000644000077300007730000000404212341332535015510 0ustar giannozzgiannozz!----------- subroutine grad_log(v,dv,rm1,dx,nx,method) !---------- ! Computes derivative of a function v(:) on a radial logarithmic mesh ! using d/dr = 1/r d/dx, since r \propto exp(x) ! Two methods are available (method=2,4), the second (method=4) ! is more precise (but more sensitive to noise) ! use kinds, only : DP implicit none ! input/output variables real(DP), intent(in) :: v(nx), rm1(nx), dx ! function, 1/r, dx (step of the log. mesh) real(DP), intent(out) :: dv(nx) ! derivative integer :: nx, method ! dimensions, method used integer :: i select case ( method ) case ( 2 ) ! "leap frog" derivative O(dx^2) ! use 2 points for each derivative dv(2:nx-1) = 0.5_DP/dx * (v(3:nx) - v(1:nx-2)) * rm1(2:nx) ! this (forward) formula is also O(dx^2), ! but the error coefficient in front of dx^2 is different !gv(1) = 0.5_DP/dx * (4._DP*v(2) - 3._DP*v(1) - v(3)) * rm1(1) ! while this has the same error coefficient in front of dx^2 dv(1) = 0.5_DP/dx * (-4._DP*(v(1)+v(3)) + 7._DP*v(2) + v(4)) * rm1(1) ! backward O(dx^2) formula (with different error coeff.) dv(nx) = -0.5_DP/dx *(4._DP*v(nx-1) - 3._DP*v(nx) - v(nx-2)) * rm1(nx) case ( 4 ) ! use 4 points for each derivative ! ! calculate dv/dr (taken from subroutine lschps.f90) dv(1)=(-50.0_dp*v(1)+96.0_dp*v(2)-72.0_dp*v(3)+32.0_dp*v(4) & -6.0_dp*v(5))/(24.0_dp*dx) * rm1(1) dv(2)=(-6.0_dp*v(1)-20.0_dp*v(2)+36.0_dp*v(3)-12.0_dp*v(4) & +2.0_dp*v(5))/(24.0_dp*dx) * rm1(2) ! do i=3,nx-2 dv(i)=(2.0_dp*v(i-2)-16.0_dp*v(i-1)+16.0_dp*v(i+1) & -2.0_dp*v(i+2))/(24.0_dp*dx) * rm1(i) end do ! dv(nx-1)=( 3.0_dp*v(nx)+10.0_dp*v(nx-1)-18.0_dp*v(nx-2)+ & 6.0_dp*v(nx-3)-v(nx-4))/(12.0_dp*dx) * rm1(nx-1) dv(nx)=( 25.0_dp*v(nx)-48.0_dp*v(nx-1)+36.0_dp*v(nx-2)-& 16.0_dp*v(nx-3)+3.0_dp*v(nx-4))/(12.0_dp*dx) * rm1(nx) case default call errore('grad_log','method unknown',1) end select end subroutine grad_log atomic/src/elsdps.f900000644000077300007730000001414412341332535015230 0ustar giannozzgiannozz! ! Copyright (C) 2004-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine elsdps !--------------------------------------------------------------- ! ! atomic total energy in the local-spin-density scheme ! atomic pseudopotentials with nonlinear core correction are allowed ! gradient correction allowed (A. Dal Corso fecit AD 1993) ! use kinds, only: DP use constants, only: fpi use radial_grids, only : ndmx use ld1_parameters, only : nwfsx use ld1inc, only : nlcc, grid, nspin, rhoc, rhos, lsd, vpsloc, vxt, vh, & encl, ehrt, ecxc, evxt, ekin, ecc, epseu, vnl, & etots, pseudotype, phits, ikk, nbeta, betas, bmat, & nwfts, rel, jjts, llts, octs, enlts, jjs, lls, & vxc, exc, excgga use funct, only : dft_is_gradient, exc_t implicit none real(DP) :: & int_0_inf_dr, & ! the integral function rh0(2), & ! the charge in a given point rhc, & ! core charge in a given point rho_tot, & ! the total charge in one point work(nwfsx) ! auxiliary space (similar to becp) real(DP),allocatable :: & f1(:), & ! auxiliary f2(:), & ! auxiliary f3(:), & ! auxiliary f4(:), & ! auxiliary f5(:), & ! auxiliary vgc(:,:), & ! the gga potential egc(:), & ! the gga energy rho_aux(:,:), & ! auxiliary space exccc(:) ! the exchange and correlation energy of the core REAL(dp) :: & ! compatibility with metaGGA - not yet used tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp integer :: & n,i,ns,nst,lam,n1,n2,ikl,ierr,ind allocate(f1(grid%mesh), stat=ierr) allocate(f2(grid%mesh), stat=ierr) allocate(f3(grid%mesh), stat=ierr) allocate(f4(grid%mesh), stat=ierr) allocate(f5(grid%mesh), stat=ierr) allocate(exccc(ndmx), stat=ierr) ! ! If there is NLCC we calculate here also the exchange and correlation ! energy of the pseudo core charge. ! This quantity is printed but not added to the total energy ! exccc=0.0_DP ecc=0.0_DP if (nlcc) then rh0(1)=0.0_DP rh0(2)=0.0_DP do i=1,grid%mesh rhc= rhoc(i)/grid%r2(i)/fpi exccc(i) = exc_t(rh0,rhc,lsd)*rhoc(i) enddo if (dft_is_gradient()) then allocate(rho_aux(ndmx,2), stat=ierr) allocate(vgc(ndmx,2),stat=ierr) allocate(egc(ndmx),stat=ierr) vgc=0.0_DP egc=0.0_DP rho_aux=0.0_DP call vxcgc ( ndmx, grid%mesh, nspin, grid%r, grid%r2, rho_aux, & rhoc, vgc, egc, tau, vtau, 1) do i=1,grid%mesh exccc(i) = exccc(i) + egc(i)*fpi*grid%r2(i) enddo deallocate(egc) deallocate(vgc) deallocate(rho_aux) endif ecc= int_0_inf_dr(exccc,grid,grid%mesh,2) endif ! ! Now prepare the integrals ! do i=1,grid%mesh rho_tot=rhos(i,1) if (lsd.eq.1) rho_tot=rho_tot+rhos(i,2) ! ! The integral for the interaction with the local potential ! f1(i)= vpsloc(i) * rho_tot ! ! The integral for the Hartree energy ! f2(i)= vh(i) * rho_tot ! ! The integral for the exchange and correlation energy ! f3(i)= exc(i) * (rho_tot+rhoc(i)) + excgga(i) ! ! The integral for the interaction with the external potential ! f4(i)= vxt(i)*rho_tot ! ! The integral to add to the sum of the eigenvalues to have the ! kinetic energy. ! f5(i) =-vxc(i,1)*rhos(i,1)-f1(i)-f2(i)-f4(i) if (nspin==2) f5(i)=f5(i)-vxc(i,2)*rhos(i,2) enddo ! ! And now compute the integrals ! encl= int_0_inf_dr(f1,grid,grid%mesh,1) ehrt=0.5_DP*int_0_inf_dr(f2,grid,grid%mesh,2) ecxc= int_0_inf_dr(f3,grid,grid%mesh,2) evxt= int_0_inf_dr(f4,grid,grid%mesh,2) ! ! Now compute the nonlocal pseudopotential energy. There are two cases: ! The potential in semilocal form or in fully separable form ! epseu=0.0_DP if (pseudotype == 1) then ! ! Semilocal form ! do ns=1,nwfts if (octs(ns)>0.0_DP) then if ( rel < 2 .or. llts(ns) == 0 .or. & abs(jjts(ns)-llts(ns)+0.5_dp) < 0.001_dp) then ind=1 else if ( rel == 2 .and. llts(ns) > 0 .and. & abs(jjts(ns)-llts(ns)-0.5_dp) < 0.001_dp) then ind=2 endif f1=0.0_DP lam=llts(ns) do n=1, grid%mesh f1(n) = f1(n) + phits(n,ns)**2 * octs(ns) enddo do n=1,grid%mesh f1(n) = f1(n) * vnl(n,lam,ind) end do if (ikk(ns) > 0) & epseu = epseu + int_0_inf_dr(f1,grid,ikk(ns),2*(lam+1)) endif enddo else ! ! Fully separable form ! do ns=1,nwfts if (octs(ns).gt.0.0_DP) then do n1=1,nbeta if ( llts(ns).eq.lls(n1).and. & abs(jjts(ns)-jjs(n1)).lt.1.e-7_DP) then nst=(llts(ns)+1)*2 ikl=ikk(n1) do n=1,ikl f1(n)=betas(n,n1)*phits(n,ns) enddo work(n1)=int_0_inf_dr(f1,grid,ikl,nst) else work(n1)=0.0_DP endif enddo do n1=1,nbeta do n2=1,nbeta epseu=epseu & + bmat(n1,n2)*work(n1)*work(n2)*octs(ns) enddo enddo endif enddo endif ! ! Now compute the kinetic energy ! ekin = int_0_inf_dr(f5,grid,grid%mesh,2) - epseu do ns=1,nwfts if (octs(ns).gt.0.0_DP) then ekin=ekin+octs(ns)*enlts(ns) endif end do ! ! And the total energy ! etots= ekin + encl + epseu + ehrt + ecxc + evxt deallocate(f5) deallocate(f4) deallocate(f3) deallocate(f2) deallocate(f1) deallocate(exccc) return end subroutine elsdps atomic/src/lderiv.f900000644000077300007730000000713512341332535015225 0ustar giannozzgiannozz! ! Copyright (C) 2004-201 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- SUBROUTINE lderiv !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation ! computing logarithmic derivatives for Coulomb potential ! ! USE kinds, ONLY : dp USE radial_grids, ONLY : ndmx USE io_global, ONLY : stdout USE mp, ONLY : mp_bcast USE ld1_parameters, ONLY : nwfsx USE ld1inc, ONLY : file_logder, grid, vpot, rel, nspin, nld, zed, & npte, deld, eminld, emaxld, rlderiv IMPLICIT NONE INTEGER :: & lam, & ! the angular momentum ikrld, & ! index of matching radius nc, & ! counter on logarithmic derivatives nin, & ! integer variable for lschps is, & ! counter on spin nstop, & ! integer to monitor errors ios, & ! used for I/O control n,ie ! generic counter real(DP) :: & aux(ndmx), & ! the square of the wavefunction aux_dir(ndmx,2), & ! the square of the wavefunction ze2, & ! the nuclear charge in Ry units e, & ! the eigenvalue j, & ! total angular momentum for log_der thrdum = 0.0_dp ! real variable (not used) for lschps real(DP), EXTERNAL :: compute_log real(DP), ALLOCATABLE :: & ene(:), & ! the energy grid dlchi(:, :) ! the logarithmic derivative CHARACTER(len=256) :: flld IF (nld == 0 .or. file_logder == ' ') RETURN IF (nld > nwfsx) CALL errore('lderiv','nld is too large',1) ze2=-zed*2.0_dp DO n=1,grid%mesh IF (grid%r(n) > rlderiv) GOTO 10 ENDDO CALL errore('lderiv','wrong rlderiv?',1) 10 ikrld = n-1 WRITE(stdout,'(5x,''Computing logarithmic derivative in'',f10.5)') & (grid%r(ikrld)+grid%r(ikrld+1))*0.5_dp npte= (emaxld-eminld)/deld + 1 ALLOCATE ( dlchi(npte, nld) ) ALLOCATE ( ene(npte) ) DO ie=1,npte ene(ie)= eminld+deld*(ie-1) ENDDO DO is=1,nspin DO nc=1,nld IF (rel < 2) THEN lam=nc-1 j=0.0_dp ELSE lam=nc/2 IF (mod(nc,2)==0) j=lam-0.5_dp IF (mod(nc,2)==1) j=lam+0.5_dp ENDIF DO ie=1,npte e=ene(ie) ! ! integrate outward up to ikrld+1 ! IF (rel == 1) THEN nin = ikrld+5 CALL lschps (3, zed, thrdum, grid, nin, 1, lam, e, & vpot(1,is), aux, nstop ) ELSEIF (rel == 2) THEN CALL dir_outward(ndmx,ikrld+5,lam,j,e,grid%dx,& aux_dir,grid%r,grid%rab,vpot(1,is)) aux(:)=aux_dir(:,1) ELSE CALL intref(lam,e,ikrld+5,grid,vpot(1,is),ze2,aux) ENDIF ! ! compute the logarithmic derivative and save in dlchi ! dlchi(ie, nc) = compute_log(aux(ikrld-3),grid%r(ikrld),grid%dx) ENDDO ENDDO IF (nspin == 2 .and. is == 1) THEN flld = trim(file_logder)//'up' ELSEIF (nspin == 2 .and. is == 2) THEN flld = trim(file_logder)//'dw' ELSE flld = trim(file_logder) ENDIF CALL write_efun(flld,dlchi,ene,npte,nld) ! ENDDO DEALLOCATE (ene) DEALLOCATE (dlchi) RETURN END SUBROUTINE lderiv atomic/src/compute_relpert.f900000644000077300007730000000770712341332535017156 0ustar giannozzgiannozz! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------- subroutine compute_relpert( evel, edar, eso ) !------------------------------------------ ! ! Starting from the all-electron wave-functions and eigenvalues ! (calculated with rel=0 and lsd=0), computes the relativistic ! corrections to the eigenvalues in perturbation theory (in v/c). ! ! For each wavefunction iwf: ! evel(iwf): velocity (p^4) correction ! edar(iwf): Darwin term ! eso(iwf): spin-orbit term ! ! Formulas and notation follow the Herman-Skillman book: ! ! Herman, Frank and Skillman, Sherwood, "Atomic Structure Calculations", ! Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963 ! use kinds, only : DP use radial_grids, only : series use ld1inc, only : rel, isic, zed, cau_fact, & grid, vpot, vsic, psi, & nwf, nn, ll, enl implicit none ! output variables real(DP), intent(out) :: evel(nwf), edar(nwf), eso(nwf) ! local variables integer :: nrx integer :: iwf, l real(DP) :: pre, relct1, relct2, b(0:3) real(DP) :: gvpot(grid%mesh), vtmp(grid%mesh), gtmp(grid%mesh) real(DP), external :: int_0_inf_dr nrx = grid%mesh pre = 0.25_DP / cau_fact**2 if (isic.eq.0) then ! calculate d/dr[ V(r) ], where V = V_ion + V_H + V_xc + V_ext call grad_log(vpot(1:nrx,1),gvpot,grid%rm1(1:nrx),grid%dx,nrx,4) endif !!! loop on the wave functions do iwf=1,nwf l = ll(iwf) ! angular quantum number ! if SIC allowed, every wfc has a different potential if (isic /= 0) then ! calculate d/dr[ V(r) ], where V = V_ion + V_H + V_xc + V_ext call grad_log(vpot(1:nrx,1)-vsic(1:nrx,iwf),gvpot,grid%rm1(1:nrx),grid%dx,nrx,2) endif ! if calculation has no relativistic terms (rel==0) if (rel.eq.0) then ! ! calculate velocity (p^4) correction if (isic.eq.0) then vtmp = (enl(iwf)-vpot(1:nrx,1))**2 * psi(1:nrx,1,iwf)**2 else vtmp = (enl(iwf)-vpot(1:nrx,1)-vsic(1:nrx,iwf))**2 * psi(1:nrx,1,iwf)**2 endif evel(iwf) = pre * int_0_inf_dr(vtmp,grid,nrx,2*l) ! ! compute Darwin term: ! A) "hydrogrenoid" term (vanishes for ang. mom. GT 0) if (l.eq.0) then call series(psi(1:4,1,iwf)*grid%rm1(1:4),grid%r(1:4),grid%r2(1:4),b) ! lim_{r\to 0}[ r^2 * dV/dr ] = 2*zed relct1 = -zed * pre * b(0)*b(0) !!! ! exact value for hydrogenoid atom (one electron and isic=1) !relct2 = -4._DP * pre * (zed)**4 / nn(iwf)**3 !!! else relct1 = 0._DP !!! !relct2 = 0._DP !!! endif ! B) ! calculate d/dr[ r^2 * dV/dr ] vtmp = gvpot(1:nrx)*grid%r2(1:nrx) ! third order polynomial extrapolation for the first point call series(vtmp(2:5),grid%r(2:5),grid%r2(2:5),b) vtmp(1) = b(0) + b(1)*grid%r(1) + b(2)*grid%r2(1) +& b(3)*grid%r(1)*grid%r2(1) call radial_gradient(vtmp,gtmp,grid%r(1:nrx),nrx,1) vtmp = gtmp(1:nrx) * (psi(1:nrx,1,iwf)*grid%rm1(1:nrx))**2 ! in the hydrogenoid atom (one electron and isic=1), ! this term should be vanishing (xmin-> -\inf) edar(iwf) = -0.5_DP * pre * int_0_inf_dr(vtmp,grid,nrx,2*l+1) edar(iwf) = edar(iwf) + relct1 ! endif ! compute spin-orbit term (only for ang. mom. greater than zero) if (l.eq.0) then eso(iwf) = 0._DP else if (rel.eq.0) then vtmp = grid%rm1(1:nrx)*gvpot(1:nrx)*psi(1:nrx,1,iwf)**2 eso(iwf) = -1._DP * pre * int_0_inf_dr(vtmp,grid,nrx,2*l-1) else call errore('compute_relpert','not programmed for rel>0!!!',1) endif endif enddo !!! end loop on the wave functions end subroutine compute_relpert atomic/src/write_ae_pseudo.f900000644000077300007730000000425312341332535017114 0ustar giannozzgiannozz! !--------------------------------------------------------------------- subroutine write_ae_pseudo !--------------------------------------------------------------------- ! ! This routine generates a UPF file with a local Coulomb potential ! and the all-electron starting wave-functions. It allows to make ! an all-electron calculation with plane-waves. ! use kinds, only : dp use io_global, only : ionode, ionode_id use mp, only : mp_bcast use ld1inc, only : file_pseudopw, rel, grid, & etot, zed, nwf, el, ll, oc, psi, rho, & etots,zval,nwfts,elts,llts,octs,phits,rhos, & nwfs, lloc, rcloc, iswitch, nlcc, lpaw, ecutrho, & ecutwfc, nbeta, lmax implicit none integer :: ios, & ! I/O control iunps ! the unit with the pseudopotential character (len=2) :: atom character (len=2), external :: atom_name IF (iswitch /= 1 ) call errore('write_ae_pseudo','wrong iswitch',1) atom = atom_name(nint(zed)) IF ( atom(1:1) == ' ' ) THEN file_pseudopw = atom(2:2) // '.UPF' ELSE file_pseudopw = TRIM(atom) // '.UPF' END IF ! iunps=28 ! if (ionode) & ! open(unit=iunps, file=trim(file_pseudopw), status='unknown', & ! form='formatted', err=50, iostat=ios) !50 call mp_bcast(ios, ionode_id) ! call errore('write_ae_pseudo','opening file_pseudopw',abs(ios)) if ( rel==2 ) call errore('write_ae_pseudo','you cannot be serious!!!',rel) if (ionode) then ! lloc = 0 rcloc = 0.0_DP nwfs = 0 ! call write_pseudo_comment(iunps) zval = zed etots= etot nwfts = nwf nbeta = 0 nlcc = .false. ecutwfc=0.0_DP ecutrho=0.0_DP lpaw=.false. lmax=0 elts(1:nwfts) = el(1:nwf) llts(1:nwfts) = ll(1:nwf) octs(1:nwfts) = oc(1:nwf) phits(1:grid%mesh,1:nwfts) = psi(1:grid%mesh,1,1:nwf ) ! call write_pseudo_header(iunps) ! call write_pseudo_mesh(iunps) ! call write_pseudo_pswfc(iunps) rhos(1:grid%mesh,1)= rho(1:grid%mesh,1) ! call write_pseudo_rhoatom(iunps) call ld1_writeout() ! ! close(iunps) ! endif ! return end subroutine write_ae_pseudo atomic/src/newd_at.f900000644000077300007730000000346212341332535015360 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !------------------------------------------------------------------------- subroutine newd_at ( ) !------------------------------------------------------------------------- ! ! this routine computes the new D coefficients ! ! use kinds, only : dp use radial_grids, only : ndmx use ld1inc, only : ddd, bmat, nbeta, nspin, lls, jjs, ikk, qvan, vpstot, & grid, pseudotype, lpaw, which_augfun, qvanl implicit none integer :: & ib,jb,n,is,nst real(DP) :: & int_0_inf_dr, & ! the integral function gi(ndmx) ! the gi function ! ! screening the D coefficients ! if (pseudotype == 3) then do ib=1,nbeta do jb=1,ib if (lls(ib).eq.lls(jb).and.abs(jjs(ib)-jjs(jb)).lt.1.0e-7_dp) then nst=(lls(ib)+1)*2 do is=1,nspin IF (which_augfun=='PSQ') then do n=1,ikk(ib) gi(n)=qvanl(n,ib,jb,0)*vpstot(n,is) enddo ELSE do n=1,ikk(ib) gi(n)=qvan(n,ib,jb)*vpstot(n,is) enddo ENDIF ddd(ib,jb,is)= bmat(ib,jb) & + int_0_inf_dr(gi,grid,ikk(ib),nst) ddd(jb,ib,is)=ddd(ib,jb,is) enddo endif enddo enddo else if (pseudotype == 2) then ! ! non-US separable PP case: just copy unscreened D coeffs ! do is=1,nspin ddd(:,:,is)= bmat(:,:) enddo endif return end subroutine newd_at atomic/src/outward.f900000644000077300007730000000150712341332535015422 0ustar giannozzgiannozz!--------------------------------------------------------------- subroutine outward(y,f,g,mesh,imatch,ncross) !--------------------------------------------------------------- ! outward integration. numerov method. ! use kinds, only: DP use radial_grids, only: ndmx implicit none ! ! I/O variables ! integer :: mesh,imatch, ncross real (DP) :: y(ndmx), f(ndmx), g(ndmx) ! ! local variables ! integer :: n real (DP) :: ymx if (ndmx.lt.mesh) stop ' outward : ndmx .lt. mesh !!!!' ! ncross=0 ymx=0.d0 do n=2,imatch-1 y(n+1)=((12.d0-10.d0*f(n))*y(n)-f(n-1)*y(n-1)+g(n))/f(n+1) if ( y(n) .ne. sign(y(n),y(n+1)) ) ncross=ncross+1 ymx=max(ymx,abs(y(n))) end do if(ymx.ge.1.0d10) write (*,*) ' ******** ymx.ge.1.0e10 ********' ! return end subroutine outward atomic/src/ld1.f900000644000077300007730000000422112341332535014411 0ustar giannozzgiannozz! ! Copyright (C) 2004-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------- program ld1 !--------------------------------------------------------------- ! ! atomic self-consistent local-density program ! atomic rydberg units are used : e^2=2, m=1/2, hbar=1 ! psi(r) = rR(r), where R(r) is the radial part of the wfct ! rho(r) = psi(r)^2 => rho(r) = (true charge density)*(4\pi r^2) ! The same applies to the core charge !--------------------------------------------------------------- ! USE mp_global, ONLY : mp_startup, mp_global_end USE environment, ONLY : environment_start USE ld1inc, ONLY : iswitch, write_coulomb, grid USE radial_grids, ONLY : deallocate_radial_grid USE command_line_options, ONLY: input_file_ ! implicit none CHARACTER (LEN=9) :: code = 'LD1' ! ! write initialization information ! call mp_startup( ) call environment_start ( code ) ! ! read input, possible pseudopotential and set the main variables ! call ld1_readin (input_file_) call ld1_setup ( ) ! ! four possible working mode: ! if (iswitch.eq.1) then ! ! all-electron calculation ! call all_electron(.true.,1) if ( write_coulomb ) call write_ae_pseudo ( ) ! elseif (iswitch.eq.2) then ! ! pseudopotential test ! call run_test ( ) call ld1_writeout ( ) ! elseif (iswitch.eq.3) then ! ! pseudopotential generation and test ! call all_electron(.false.,1) call gener_pseudo ( ) call run_test ( ) call ld1_writeout ( ) ! elseif (iswitch.eq.4) then ! ! LDA-1/2 correction to the input pseudopotential ! call run_lda_half ( ) call ld1_writeout ( ) ! else call errore('ld1','iswitch not implemented',1) endif call deallocate_radial_grid( grid ) call mp_global_end() end program ld1 ! atomic/src/parameters.f900000644000077300007730000000077612341332535016107 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! module ld1_parameters integer, parameter :: & ncmax1=10, & ! the maximum configuration number nwfsx=17, & ! the maximum number of pseudo wavefunctions nwfx=38 ! the maximum number of wavefunctions end module ld1_parameters atomic/src/read_pseudo_rrkj3.f900000644000077300007730000001207412341332535017343 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine read_pseudo_rrkj3 (ios) !--------------------------------------------------------------------- ! ! This routine reads from input the quantities which defines ! a multiprojector pseudopotential. It can be in the ! Vanderbilt form or in the norm-conserving form ! use kinds, only : dp use funct, only: set_dft_from_indices use radial_grids, only: do_mesh use ld1inc, only : file_pseudo, title, pseudotype, nlcc, rel, zval, etots, & grid, ikk, betas, bmat, qq, qvan, rcloc, vpsloc, rhos, & rhoc, phis, lmax, nwfs, nbeta, rcut, rcutus, & els, nns, lls, ocs implicit none integer :: & nb,mb, & ! counters on beta functions n, & ! counter on mesh points ir, & ! counters on mesh points ios, & ! I/O control: ios /= 0 means error iunps ! the unit with the pseudopotential integer :: iexch, icorr, igcx, igcc logical :: reldum real(DP):: xmin, dx, rmax, zmesh ! auxliary mesh data integer :: mesh if (file_pseudo.eq.' ') return iunps=29 open(unit=iunps,file=file_pseudo,status='unknown', & & form='formatted', err=50, iostat=ios) 50 call errore('read_pseudo_rrkj3','opening file_pseudo',abs(ios)) read( iunps, '(a75)', err=100, iostat=ios ) title read( iunps, '(i5)',err=100, iostat=ios ) pseudotype if (pseudotype /= 2 .and. pseudotype /= 3) & call errore('read_pseudo_rrkj3','pseudotype is wrong',1) read( iunps, '(2l5)',err=100, iostat=ios ) reldum, nlcc if (reldum.and.rel.eq.0) call errore('read_pseudo_rrkj3', & & 'relativistic pseudopotential and non relativistic calculation',-1) if (.not.reldum.and.rel.gt.0) call errore('read_pseudo_rrkj3', & & 'non relativistic pseudopotential and relativistic calculation',-1) read( iunps, '(4i5)',err=100, iostat=ios ) iexch, icorr, igcx, igcc call set_dft_from_indices(iexch, icorr, igcx, igcc, 0) read( iunps, '(2e17.11,i5)') zval, etots, lmax read( iunps, '(4e17.11,i5)',err=100, iostat=ios ) xmin,rmax,zmesh,dx,mesh call do_mesh(rmax,zmesh,xmin,dx,0,grid) if (mesh.ne.grid%mesh) & call errore ('read_pseudo_rrkj3','wrong meah dimensions',1) read( iunps, '(2i5)', err=100, iostat=ios ) nwfs, nbeta read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rcut(nb), nb=1,nwfs ) read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rcutus(nb), nb=1,nwfs ) do nb=1,nwfs read(iunps,'(a2,2i3,f6.2)',err=100,iostat=ios) & els(nb), nns(nb), lls(nb), ocs(nb) enddo do nb=1,nbeta read ( iunps, '(i6)',err=100, iostat=ios ) ikk(nb) read ( iunps, '(1p4e19.11)',err=100, iostat=ios ) & ( betas(ir,nb), ir=1,ikk(nb)) do ir=ikk(nb)+1,grid%mesh betas(ir,nb)=0.0_dp enddo do mb=1,nb read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & bmat(nb,mb) bmat(mb,nb)=bmat(nb,mb) if (pseudotype.eq.3) then read(iunps,'(1p4e19.11)',err=100,iostat=ios) & qq(nb,mb) qq(mb,nb)=qq(nb,mb) read(iunps,'(1p4e19.11)',err=100,iostat=ios) & (qvan(n,nb,mb),n=1,grid%mesh) do n=1,grid%mesh qvan(n,mb,nb)=qvan(n,nb,mb) enddo else qq(nb,mb)=0.0_dp qq(mb,nb)=0.0_dp do n=1,grid%mesh qvan(n,mb,nb)=0.0_dp qvan(n,nb,mb)=0.0_dp enddo endif enddo enddo ! ! reads the local potential ! read( iunps, '(1p4e19.11)',err=100, iostat=ios ) rcloc, & ( vpsloc(ir), ir=1,grid%mesh ) ! ! reads the atomic charge ! read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rhos(ir,1), ir=1,grid%mesh ) ! ! if present reads the core charge ! if ( nlcc ) then read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rhoc(ir), ir=1,grid%mesh ) else rhoc = 0.0_dp endif ! ! read the pseudo wavefunctions of the atom ! read( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ((phis(ir,nb),ir=1,grid%mesh),nb=1,nwfs) 100 continue ! ! do not stop with error message here: return error code instead ! !call errore('read_pseudo_rrkj3','Reading pseudo file', & ! abs(ios)) close(iunps) return end subroutine read_pseudo_rrkj3 atomic/src/write_cpmd.f900000644000077300007730000001031212341332535016064 0ustar giannozzgiannozz! ! Copyright (C) 2005 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- ! Translates from usual dft acronyms to appropriate indexes for CPMD !----------------------------------------------------------------------- subroutine which_cpmd_dft & (dft,mfxcx, mfxcc, mgcx, mgcc) !----------------------------------------------------------------------- ! use funct, only : get_iexch, get_icorr, get_igcx, get_igcc, set_dft_from_name implicit none character(len=*), intent(IN) :: dft integer , intent(OUT) :: mfxcx, mfxcc, mgcx, mgcc call set_dft_from_name(dft) mfxcx = get_iexch() mfxcc = get_icorr() mgcx = get_igcx() mgcc = get_igcc() ! in CPMD PW91 and LYP are swapped. if (mgcc.eq.3) then mgcc=2 else if (mgcc.eq.2) then mgcc=3 end if return end subroutine which_cpmd_dft ! !----------------------------------------------------------------------- subroutine write_cpmd & (iunps,zed,xmin,dx,mesh,ndm,r,r2, & dft,lmax,lloc,zval,nlc,nnl,cc,alpc,alc,alps,nlcc, & rhoc,vnl,phis,vpsloc,els,lls,ocs,rcuts,etots,nwfs) !----------------------------------------------------------------------- ! use kinds, only : DP use constants, only : fpi, e2 implicit none integer :: iunps, ndm, mesh, nwfps, lmin,lmax,lloc,nlc,nnl,nwfs,lls(nwfs) real(DP) :: zed, zval, xmin,dx, cc(2),alpc(2),alc(6,0:3), & alps(3,0:3), phis(ndm,nwfs), ocs(nwfs), rcuts(nwfs), & r(ndm), r2(ndm), vnl(ndm,0:3), rhoc(ndm), etots character(len=*) :: dft ! real(DP) :: alfa_core=0.0_dp, vpsloc(ndm) logical nlcc, bhstype, numeric character(len=70) title_pseudo character(len=2), external :: atom_name character(len=2) :: els(nwfs) integer :: ios, i, l, k, n, ir, nb, mfxcx, mfxcc, mgcx, mgcc, lls_table(nwfs) ! ! nlc=0 nnl=0 bhstype=.false. call which_cpmd_dft(dft, mfxcx, mfxcc, mgcx, mgcc) do l=0,lmax do nb = 1, nwfs if (lls(nb).eq.l) then lls_table(l+1)=nb endif enddo enddo if (nlcc) then write(title_pseudo,"(2a3,'cc',f4.2,4(1x,a2,f4.2,' Rc=',f4.2))") & 'MT', atom_name(nint(zed)), alfa_core, & (els(lls_table(n)),ocs(lls_table(n)),rcuts(lls_table(n)),n=1,lmax+1) else write(title_pseudo,"(2a3,4(1x,a2,f4.2,' Rc=',f4.2))") & 'MT', atom_name(nint(zed)), & (els(lls_table(n)),ocs(lls_table(n)),rcuts(lls_table(n)),n=1,lmax+1) endif write(iunps, "('&ATOM')", err=300, iostat=ios) write(iunps, "(' Z =',i2)", err=300, iostat=ios) nint(zed) write(iunps, "(' ZV=',i2)", err=300, iostat=ios) nint(zval) write(iunps, "(' XC=',4i1,8x,'.666667')", err=300, iostat=ios) mfxcx,mfxcc,mgcx,mgcc write(iunps, "(' TYPE=NORMCONSERVING NUMERIC')", err=300, iostat=ios) write(iunps, "('&END')", err=300, iostat=ios) write(iunps, "('&INFO')", err=300, iostat=ios) write(iunps, '(1x,a)', err=300, iostat=ios) title_pseudo write(iunps, "('&END')", err=300, iostat=ios) write(iunps, "('&POTENTIAL')", err=300, iostat=ios) write(iunps, '(i6,f15.8)', err=300, iostat=ios) mesh,exp(dx) do i=1,mesh write(iunps, '(5e18.8)', err=300, iostat=ios) r(i),((vnl(i,l)+vpsloc(i))/e2,l=0,lmax) end do write(iunps,"('&END')", err=300, iostat=ios) write(iunps,"('&WAVEFUNCTION')", err=300, iostat=ios) write(iunps,'(i6,f15.8)', err=300, iostat=ios) mesh,exp(dx) do i=1,mesh write(iunps,'(5e18.8)', err=300, iostat=ios) r(i),(phis(i,lls_table(n)),n=1,lmax+1) end do write(iunps,"('&END')", err=300, iostat=ios) if(nlcc) then write(iunps,"('&NLCC')", err=300, iostat=ios) write(iunps,"(' NUMERIC')", err=300, iostat=ios) write(iunps,'(i4)', err=300, iostat=ios) mesh write(iunps,'(2e16.8)', err=300, iostat=ios) (r(i), rhoc(i), i=1,mesh) ! write(iunps,'(2e16.8)') (r(i), rho_core(i)/fpi, i=1,mesh) write(iunps,"('&END')", err=300, iostat=ios) end if return 300 call errore('write_cpmd','writing pseudo file',abs(ios)) end subroutine write_cpmd atomic/src/set_psi_in.f900000644000077300007730000000406412341332535016072 0ustar giannozzgiannozz! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE set_psi_in(ik,l,j,e,psi_out,psi_out_rel) ! ! This subroutine calculates the all electron wavefunction psi at the ! input energy e ! USE kinds, ONLY : dp USE radial_grids, ONLY : ndmx USE ld1inc, ONLY : grid, rel, zed, vpot IMPLICIT NONE INTEGER :: l, ik ! input: angular momentum and index of the cut-off radius REAL(DP) :: e, j ! input: energy and total angular momentum REAL(DP) :: psi_out(ndmx) ! output: the function psi. REAL(DP) :: psi_out_rel(ndmx) ! output: the function psi (small component). REAL(DP) :: psi_dir(ndmx,2) ! auxiliary function. REAL(DP) :: ze2, jnor, thrdum=0.0_dp INTEGER :: n, i, nstop psi_out_rel=0.0_DP IF (rel == 1) THEN n = grid%mesh CALL lschps (3, zed, thrdum, grid, n, 1, l, e, vpot, psi_out, nstop ) ELSEIF (rel == 2) THEN CALL dir_outward (ndmx, grid%mesh, l, j, e, grid%dx, psi_dir, & grid%r, grid%rab, vpot ) psi_out(:)=psi_dir(:,1) psi_out_rel(:)=psi_dir(:,2) ELSE ze2=-zed*2.0_dp CALL intref(l,e,grid%mesh,grid,vpot,ze2,psi_out) ENDIF ! ! fix arbitrarily the norm at the cut-off radius equal to (about) 0.5**2 ! jnor=0.0_dp DO n=1,ik jnor = jnor + grid%dx*grid%r(n)*psi_out(n)**2 ENDDO jnor = sqrt(jnor) DO n=1,grid%mesh psi_out(n)=psi_out(n)*0.5_dp/jnor ENDDO IF (rel==2) THEN DO n=1,grid%mesh psi_out_rel(n)=psi_out_rel(n)*0.5_dp/jnor ENDDO ENDIF ! ! Set the wavefunction to zero if it diverges too much. In any case ! this part of the scattering wavefunction is not used and generates ! noise in the code. ! Do n=ik+1,grid%mesh IF (ABS(psi_out(n))>1.d9) THEN DO i=n,grid%mesh psi_out(i)=0.0_DP IF (rel==2) psi_out_rel(i)=0.0_DP ENDDO ENDIF ENDDO RETURN END SUBROUTINE set_psi_in atomic/src/elsd.f900000644000077300007730000000617112341332535014666 0ustar giannozzgiannozz! ! Copyright (C) 2004-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine elsd ( zed, grid, rho, vxt, vh, vxc, exc, excgga, nwf,& nspin, enl, oc, etot, ekin, encl, ehrt, ecxc, evxt ) !--------------------------------------------------------------- ! ! atomic total energy in the local-spin-density scheme ! atomic pseudopotentials with nonlinear core correction are allowed ! gradient correction allowed (A. Dal Corso fecit AD 1993) ! use kinds, only : DP use constants, only: fpi use radial_grids, only: ndmx, radial_grid_type use funct, only: get_iexch, dft_is_meta use ld1inc, only: vx, noscf, tau, vtau implicit none integer, intent(in) :: nwf, nspin type(radial_grid_type),intent(in)::grid real(DP), intent(in) :: zed real(DP), intent(in) :: enl(nwf), oc(nwf), rho(ndmx,2), & vxt(ndmx), vh(ndmx), vxc(ndmx,2), exc(ndmx), & excgga(ndmx) real(DP), intent(out) :: etot,encl,ekin,ehrt,ecxc,evxt real(DP),allocatable :: f1(:), f2(:), f3(:), f4(:), f5(:) real(DP) :: int_0_inf_dr, rhotot integer:: i,n,is,ierr logical:: oep, meta if (noscf) return oep=get_iexch().eq.4 meta=dft_is_meta() allocate(f1(grid%mesh),stat=ierr) allocate(f2(grid%mesh),stat=ierr) allocate(f3(grid%mesh),stat=ierr) allocate(f4(grid%mesh),stat=ierr) allocate(f5(grid%mesh),stat=ierr) do i=1,grid%mesh rhotot=rho(i,1) if (nspin==2) rhotot=rhotot+rho(i,2) ! ! The integral for the energy due to the interaction with nuclei ! f1(i)=-2.0_DP*zed/grid%r(i) * rhotot ! ! The integral for the Hartree energy ! f2(i)= vh (i) * rhotot ! ! The integral for the exchange and correlation energy ! f3(i) = exc(i) * rhotot + excgga(i) ! ! The integral for the interaction with an external potential ! f4(i)= vxt(i) * rhotot ! ! The integral to be subtracted to the sum of the eigenvalues to ! get the kinetic energy ! f5(i) =-vxc(i,1)*rho(i,1)-f1(i)-f2(i)-f4(i) if (nspin==2) f5(i) =f5(i)-vxc(i,2)*rho(i,2) if (oep) then do is = 1, nspin f5(i) = f5(i) - vx(i,is)*rho(i,is) end do end if if (meta) THEN do is = 1, nspin f5(i) = f5(i) - vtau(i)*tau(i,is)*fpi*grid%r2(i) end do end if enddo ! ! Now compute the integrals ! encl= int_0_inf_dr(f1,grid,grid%mesh,1) ehrt=0.5_DP*int_0_inf_dr(f2,grid,grid%mesh,2) ecxc= int_0_inf_dr(f3,grid,grid%mesh,2) evxt= int_0_inf_dr(f4,grid,grid%mesh,2) ! ! ! The kinetic energy is the sum of the eigenvalues plus the f5 integral ! ekin = int_0_inf_dr(f5,grid,grid%mesh,1) do n=1,nwf if (oc(n)>0.0_DP) ekin=ekin+oc(n)*enl(n) enddo if (oep) call add_exchange (ecxc) etot= ekin + encl + ehrt + ecxc + evxt deallocate(f5) deallocate(f4) deallocate(f3) deallocate(f2) deallocate(f1) return end subroutine elsd atomic/src/gener_pseudo.f900000644000077300007730000004156612341332535016425 0ustar giannozzgiannozz! ! Copyright (C) 2004-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine gener_pseudo !-------------------------------------------------------------------------- ! ! This routine generate a pseudopotential in separable form ! It can be of NC type or of US type ! Multiple projections are allowed. ! Spin-orbit split pseudopotentials are also available. ! NB: bmat indices are as in the Vanderbilt paper PRB (1990) ! ! The output of the routine are: ! ! phis: the pseudo wavefunctions ! betas: the nonlocal projectors ! bmat: the pseudopotential coefficients ! qq: the integrals of the q functions ! qvan: the augmentation functions ! vpsloc: the local pseudopotential ! chis: auxiliary functions ! ! ! The construction of a PAW dataset can also be done (experimental) ! use kinds, only: dp use radial_grids, only: ndmx use ld1_parameters, only: nwfsx use io_global, only : stdout, ionode, ionode_id use mp, only : mp_bcast use ld1inc, only: grid, lls, jjs, new, psipaw, psi, ecutwfc, ecutrho, & psipsus, tm, ocs, phis, els, nwfs, nspin, rel, nlcc, & file_chi, file_beta, file_wfcncgen, file_qvan, & file_wfcusgen, file_wfcaegen, psccharge, aeccharge, & qvan, qvanl, qq, bmat, ddd, betas, nbeta, ikk, pseudotype, & pawsetup, zval, vpsloc, vpot, vnl, lpaw, rcloc, rcutus, & enl, enls, rcut, chis, nstoae, rmatch_augfun,& lnc2paw, rhos, which_augfun, psipaw_rel, & cau_fact, ik, ikus use atomic_paw, only : us2paw, paw2us implicit none integer :: & ikloc, & ! the point corresponding to rc local ns, & ! counter on pseudo functions ns1, & ! counter on pseudo functions nnode, & ! the number of nodes of phi lam, & ! the angular momentum irc ! the maximum radius of the sphere real(DP) :: & xc(8), & ! parameters of bessel functions psi_in(ndmx), & ! the all_electron wavefunction gi(ndmx), & ! auxiliary to compute the integrals occ, norm1, norm2, & ! speed, & ! an estimate of electron speed at rcutus db, work(nwfsx) ! work space real(DP), allocatable :: & b(:,:), binv(:,:) ! the B matrix and its inverse real(DP) :: & aekin(nwfsx,nwfsx), & ! AE kinetic energies pskin(nwfsx,nwfsx), & ! PS kinetic energies kindiff(nwfsx,nwfsx) ! AE-PS k.e. real(DP), external :: int_0_inf_dr ! the function calculating the integral character(len=6), external :: int_to_char integer :: & n, nwf0, nst, ikl, & is, ios, ind, nmax character(len=5) :: indqvan character(len=256) :: filename logical :: & lbes4 ! use 4 Bessel functions expansion ! additional vars for paw real(DP) :: vpotpaw (ndmx) ! total potential to be used for PAW ! generation (normally the AE potential) if (lpaw) then write(stdout, & '(/,5x,21(''-''),'' Generating PAW atomic setup '',20(''-''),/)') elseif (pseudotype == 1.or.pseudotype == 2) then write(stdout, & '(/,5x,21(''-''),'' Generating NC pseudopotential '',21(''-''),/)') elseif (pseudotype == 3) then write(stdout, & '(/,5x,21(''-''),'' Generating US pseudopotential '',21(''-''),/)') else call errore('gener_pseudo','pseudotype not programmed',1) endif if (pseudotype == 1.and.rel == 2) call errore('gener_pseudo', & 'not programmed' ,2) if (pseudotype /= 3.and. lpaw) call errore('gener_pseudo', & 'please start from a US for generating a PAW dataset' ,pseudotype) psipaw=0.0_dp phis=0.0_dp ! ! compute the local potential from the all-electron potential ! call pseudovloc ( ) ! ! initialize total potential for PAW generation if (lpaw) then if (.not.lnc2paw) then vpotpaw(1:grid%mesh) = vpot(1:grid%mesh,1) else vpotpaw(1:grid%mesh) = vpsloc(1:grid%mesh) end if endif ! ! if nlcc is true compute here the core charge ! the core charge is needed also for the PAW dataset ! if (nlcc .or. lpaw) call set_rho_core ! ! set the appropriate energies and the correspondence all-electron ! pseudo ! do n=1,nwfs if (enls(n) == 0.0_dp) enls(n)=enl(nstoae(n)) enddo ! ik=0 ikus=0 ikloc=0 do ns=1,nbeta do n=1,grid%mesh if (grid%r(n).lt.rcut(ns)) ik(ns)=n if (grid%r(n).lt.rcutus(ns)) ikus(ns)=n if (grid%r(n).lt.rcloc) ikloc=n enddo if (mod(ik(ns),2) == 0) ik(ns)=ik(ns)+1 if (mod(ikus(ns),2) == 0) ikus(ns)=ikus(ns)+1 if (mod(ikloc,2) == 0) ikloc=ikloc+1 if (ik(ns).gt.grid%mesh) call errore('gener_pseudo','ik is wrong ',ns) if (ikus(ns)+10.gt.grid%mesh) call errore('gener_pseudo','ikus is wrong ',ns) if (ikloc+5.gt.grid%mesh) call errore('gener_pseudo','ikloc is wrong ',ns) if (pseudotype == 3) then ikk(ns)=max(ikus(ns)+10,ikloc+5) else ikk(ns)=max(ik(ns)+10,ikloc+5) endif if (ikk(ns).gt.grid%mesh) call errore('gener_pseudo','ikk is wrong ',ns) end do do ns=1,nbeta do ns1=1,nbeta if (lls(ns) == lls(ns1).and.ikk(ns1).gt.ikk(ns)) & ikk(ns)=ikk(ns1) enddo enddo irc = maxval(ikk(1:nbeta))+8 IF (mod(irc,2) == 0) irc=irc+1 IF (irc>grid%mesh) CALL errore('gener_pseudo','irc is too large',1) ! ! Set the all-electron wavefunctions, calculating those at user supplied ! energies. The wavefunctions are written on file at this point, so ! the user can check them also when the pseudopotential generation is ! unsuccessful ! IF (rel==2) WRITE(stdout,'(/,5x,"Fully relativistic calculation: |psi|^2")') do ns=1,nbeta nwf0=nstoae(ns) if (new(ns)) then ! if(lpaw)then !AE scattering wfc normalized with rcutus call set_psi_in(ikus(ns),lls(ns),jjs(ns),enls(ns),psipaw(1,ns),& psipaw_rel(1,ns)) ! else ! call set_psi_in(ik(ns),lls(ns),jjs(ns),enls(ns),psipaw(1,ns),& ! psipaw_rel(1,ns)) ! endif else lam=lls(ns) nst=(lam+1)*2 psipaw(:,ns)=psi(:,1,nwf0) do n=1,grid%mesh gi(n)=psipaw(n,ns)*psipaw(n,ns) enddo norm1=sqrt(int_0_inf_dr(gi,grid,grid%mesh,nst)) IF (rel==2) THEN psipaw_rel(:,ns)=psi(:,2,nwf0) DO n=1,irc gi(n)=psipaw_rel(n,ns)*psipaw_rel(n,ns) ENDDO norm2=sqrt(int_0_inf_dr(gi,grid,irc,nst)) WRITE(stdout,'(/,5x,"Wfc ",a2," LC norm =",f12.8," SC norm ="& &,f12.8," missing",f12.8)') els(ns), norm1**2, & norm2**2, 1.0_DP-(norm1**2+norm2**2) norm1=sqrt(norm1**2+norm2**2) psipaw_rel(:,ns)=psipaw_rel(:,ns)/norm1 IF (lpaw) THEN speed=psipaw(ikus(ns),ns)*(enls(ns)-vpotpaw(ikus(ns))) & *psipaw(ikus(ns),ns) WRITE(stdout,'(5x,"Speed at rcutus ",f10.3, " a.u., & &v/c =",f10.6,", (v/c)^2 =",f12.8 )') sqrt(abs(speed)), & sqrt(abs(speed)/cau_fact**2),speed/cau_fact**2 END IF END IF psipaw(:,ns)=psipaw(:,ns)/norm1 END IF END DO call write_wfcfile(file_wfcaegen,psipaw,els,nwfs) ! ! compute the pseudowavefunctions by expansion in spherical ! bessel function before r_c ! ecutrho=0.0_dp ecutwfc=0.0_dp do ns=1,nbeta lam=lls(ns) nst=(lam+1)*2 nwf0=nstoae(ns) if (new(ns)) then occ=1.0_DP else occ=ocs(ns) endif ! ! save the all-electron function for the PAW setup ! psi_in(1:grid%mesh) = psipaw(1:grid%mesh,ns) ! ! compute the phi functions ! if (lpaw.and.lnc2paw) then ! first compute possibly harder NC pseudowfcs to be ! used as AE reference for PAW generation nnode=0 if(tm) then call compute_phi_tm(lam,ik(ns),psi_in,phis(1,ns),1,xc,enls(ns),els(ns)) else call compute_phi(lam,ik(ns),psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns)) endif psipaw(1:grid%mesh,ns)=phis(1:grid%mesh,ns) endif ! ! IF (which_augfun=='PSQ' .and. .not. lpaw) THEN IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns)).OR.& (lpaw.AND..NOT.lnc2paw)) THEN psipsus(:,ns)=psi_in(:) ELSE if (tm) then call compute_phi_tm(lam,ik(ns),psi_in,phis(1,ns),1,xc,enls(ns),els(ns)) else call compute_phi(lam,ik(ns),psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns)) ecutrho=max(ecutrho,8.0_dp*xc(6)**2) endif ! ! US only on the components where ikus <> ik ! psipsus(:,ns)=phis(:,ns) ENDIF if (ikus(ns).ne.ik(ns)) then call compute_phius(lam,ikus(ns),psipsus(1,ns),phis(1,ns),xc,1,els(ns)) ecutwfc=max(ecutwfc,2.0_dp*xc(5)**2) lbes4=.true. else lbes4=.false. if (.not.tm) ecutwfc=max(ecutwfc,2.0_dp*xc(6)**2) endif if (tm.and.ik(ns)==ikus(ns)) then call compute_chi_tm(lam,ik(ns),ikk(ns),phis(1,ns),chis(1,ns),xc,enls(ns)) else call compute_chi(lam,ikk(ns),phis(1,ns),chis(1,ns),xc,enls(ns),lbes4) endif enddo ! ! for each angular momentum take the same integration point ! ! ! construct B_{ij} ! bmat=0.0_dp do ns=1,nbeta do ns1=1,nbeta if (lls(ns) == lls(ns1).and.abs(jjs(ns)-jjs(ns1)).lt.1.e-7_dp) then nst=(lls(ns)+1)*2 ikl=ikk(ns1) do n=1,grid%mesh gi(n)=phis(n,ns)*chis(n,ns1) enddo bmat(ns,ns1)=int_0_inf_dr(gi,grid,ikl,nst) endif enddo enddo allocate ( b(nbeta, nbeta), binv(nbeta, nbeta) ) if (pseudotype == 1) then ! ! NC single-projector PP: construct the semilocal potential ! vnl=0.0_dp do ns=1,nbeta lam=lls(ns) if ( rel < 2 .or. lls(ns) == 0 .or. & abs(jjs(ns)-lls(ns)+0.5_dp) < 0.001_dp) then ind=1 else if ( rel == 2 .and. lls(ns) > 0 .and. & abs(jjs(ns)-lls(ns)-0.5_dp) < 0.001_dp) then ind=2 endif do n=1,ikk(ns) vnl(n,lam,ind) = chis(n,ns)/phis(n,ns) enddo enddo ! else if (pseudotype == 2) then ! ! symmetrize the B matrix ! do ns=1,nbeta do ns1=1,ns-1 bmat(ns,ns1)=0.5_dp*(bmat(ns,ns1)+bmat(ns1,ns)) bmat(ns1,ns)=bmat(ns,ns1) enddo enddo end if ! do ns=1,nbeta do ns1=1,nbeta b(ns,ns1)=bmat(ns,ns1) enddo enddo ! ! compute the inverse of the matrix B_{ij}: B_{ij}^-1 ! write(stdout,'(/5x,'' The bmat matrix'')') do ns1=1,nbeta write(stdout,'(6f12.5)') (bmat(ns1,ns),ns=1,nbeta) enddo if (nbeta > 0) call invmat(nbeta, b, binv, db) ! ! compute the beta functions ! betas=0.0_dp do ns=1,nbeta do ns1=1,nbeta do n=1,grid%mesh betas(n,ns)=betas(n,ns)+ binv(ns1,ns)*chis(n,ns1) enddo enddo enddo deallocate (b, binv) ! qq=0.0_dp if (pseudotype == 3) then ! ! compute the Q functions ! do ns=1,nbeta do ns1=1,ns ikl=max(ikk(ns),ikk(ns1)) if (which_augfun=='PSQ'.and.rel==2) then do n=1, ikl qvan(n,ns,ns1) = psipsus(n,ns) * psipsus(n,ns1) & + psipaw_rel(n,ns) * psipaw_rel(n,ns1) & - phis(n,ns) * phis(n,ns1) gi(n)=qvan(n,ns,ns1) enddo else do n=1, ikl qvan(n,ns,ns1) = psipsus(n,ns) * psipsus(n,ns1) & - phis(n,ns) * phis(n,ns1) gi(n)=qvan(n,ns,ns1) enddo end if do n=ikl+1,grid%mesh qvan(n,ns,ns1)=0.0_dp enddo ! ! and puts its integral in qq ! if (lls(ns) == lls(ns1).and.abs(jjs(ns)-jjs(ns1)).lt.1.e-8_dp) then nst=(lls(ns)+1)*2 qq(ns,ns1)=int_0_inf_dr(gi,grid,ikl,nst) endif ! ! set the bmat with the eigenvalue part ! bmat(ns,ns1)=bmat(ns,ns1)+enls(ns1)*qq(ns,ns1) ! ! Use symmetry of the n,ns1 indices to set qvan and qq and bmat ! if (ns.ne.ns1) then do n=1,grid%mesh qvan(n,ns1,ns)=qvan(n,ns,ns1) enddo qq(ns1,ns)=qq(ns,ns1) bmat(ns1,ns)=bmat(ns1,ns)+enls(ns)*qq(ns1,ns) endif enddo enddo write(stdout,'(/5x,'' The bmat + epsilon qq matrix'')') do ns1=1,nbeta write(stdout,'(6f12.5)') (bmat(ns1,ns),ns=1,nbeta) enddo write(stdout,'(/5x,'' The qq matrix'')') do ns1=1,nbeta write(stdout,'(6f12.5)') (qq(ns1,ns),ns=1,nbeta) enddo endif do is=1,nspin ddd(:,:,is)=bmat(:,:) enddo ! ! generate a PAW dataset if required ! if (lpaw) then if (lnc2paw) write (stdout,'(/5x,''WARNING: __PAW_FROM_NC__'')') ! !symbol=atom_name(nint(zed)) ! ! compute kinetic energy differences, using: ! AE: T |psi> = (e - Vae) |psi> ! PS: T |phi> = (e - Vps) |phi> - |chi> do ns=1,nbeta do ns1=1,ns if (lls(ns)==lls(ns1).and.jjs(ns)==jjs(ns1)) then ikl=max(ikk(ns),ikk(ns1)) nst=2*(lls(ns)+1) do n=1,ikl gi(n)=psipaw(n,ns)*(enls(ns1)-vpotpaw(n))*psipaw(n,ns1) end do aekin(ns,ns1)=int_0_inf_dr(gi(1:grid%mesh),grid,ikl,nst) IF (rel==2) THEN do n=1,irc gi(n)=psipaw_rel(n,ns)*(enls(ns1)-vpotpaw(n))*& psipaw_rel(n,ns1) enddo aekin(ns,ns1)=aekin(ns,ns1)+& int_0_inf_dr(gi(1:grid%mesh),grid,irc,nst) ENDIF do n=1,ikl gi(n)=phis(n,ns)*( (enls(ns1)-vpsloc(n))*phis(n,ns1) - chis(n,ns1) ) end do pskin(ns,ns1)=int_0_inf_dr(gi(1:grid%mesh),grid,ikl,nst) else aekin(ns,ns1)=0._dp pskin(ns,ns1)=0._dp end if kindiff(ns,ns1)=aekin(ns,ns1)-pskin(ns,ns1) kindiff(ns1,ns)=aekin(ns,ns1)-pskin(ns,ns1) end do end do ! ! create the 'pawsetup' object containing the atomic setup for PAW call us2paw ( pawsetup, & zval, grid, rmatch_augfun, ikk, & nbeta, lls, jjs, ocs, enls, els, rcutus, psipaw, psipaw_rel, & phis, betas, qvan, kindiff, nlcc, aeccharge, psccharge, vpotpaw, & vpsloc, which_augfun, rel) ! ! reread augmentation functions and descreened potentials from PAW call paw2us ( pawsetup, zval, grid, nbeta, lls, jjs, ikk, betas, & qq, qvan, vpsloc, bmat, rhos, els, rcutus, pseudotype, & psipaw_rel ) else ! ! Pseudize the Q functions if required. This might be needed for ! pseudo-potentials with semicore states. In this case the cut-off radius ! for the norm conserving wavefunctions is quite small and without ! the Q pseudization the augmentation charges are very hard making the ! ASR in phonon calculation very difficult to converge. ! IF (which_augfun=='PSQ') CALL pseudo_q(qvan,qvanl) ! ! unscreen the local potential and the D coefficients ! call descreening end if ! ! write the main functions on files ! ! The beta functions ! call write_wfcfile(file_beta,betas,els,nbeta) call write_wfcfile_ft(file_beta,betas,nbeta) ! ! The chi functions ! call write_wfcfile(file_chi,chis,els,nbeta) call write_wfcfile_ft(file_chi,chis,nbeta) ! ! The augmentations functions ! if (file_qvan .ne. ' ') then do ns1=1,nbeta call write_wfcfile(TRIM(file_qvan)//TRIM(int_to_char(ns1)),& qvan(1,1,ns1),els,ns1) enddo endif ! ! The norm conserving wavefunctions ! call write_wfcfile(file_wfcncgen,psipsus,els,nwfs) call write_wfcfile_ft(file_wfcncgen,psipsus,nwfs) ! ! The us wavefunctions ! call write_wfcfile(file_wfcusgen,phis,els,nwfs) call write_wfcfile_ft(file_wfcusgen,phis,nwfs) write(stdout,"(/,5x,19('-'),' End of pseudopotential generation ',19('-'),/)") return end subroutine gener_pseudo atomic/src/Makefile0000644000077300007730000000426712341332535015063 0ustar giannozzgiannozz# # Makefile for atomic code # include ../../make.sys # location of needed modules and included files (if any) MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG). IFLAGS= LIBOBJS = ../../iotk/src/libiotk.a ../../flib/flib.a \ ../../clib/clib.a ../../flib/ptools.a LD1OBJS = \ add_exchange.o \ all_electron.o \ ascheq.o \ ascheqps.o \ ascheqps_drv.o \ c6_dft.o \ c6_tfvw.o \ calculate_gipaw_orbitals.o \ cfdsol.o \ chargeps.o \ compute_chi.o \ compute_chi_tm.o \ compute_phi.o \ compute_phi_tm.o \ compute_phius.o \ compute_potps.o \ compute_potps_new.o \ compute_q_3bess.o \ compute_relpert.o \ compute_solution.o \ descreening.o \ default_conf.o \ dfx_new.o \ dir_outward.o \ dirsol.o \ dmixp.o \ drhoofv.o \ drho0ofvx.o \ dvex.o \ el_config.o \ elsd.o \ elsd_highv.o \ elsdps.o \ elsdps_paw.o \ esic.o \ export_upf.o \ find_qi.o \ gener_pseudo.o \ grad_log.o \ green.o \ import_upf.o \ int_0_inf_dr.o \ integrate_inward.o \ integrate_outward.o \ inward.o \ outward.o \ intref.o \ kin_e_density.o \ ld1_readin.o \ ld1_setup.o \ ld1_writeout.o \ lderiv.o \ lderivps.o \ lschps.o \ newd_at.o \ new_potential.o \ nodenum.o \ normalize.o \ occ_spin.o \ paw_type.o \ partial_wave_expansion.o \ pseudovloc.o \ pseudo_q.o \ read_pseudo_ncpp.o \ read_pseudo_rrkj3.o \ run_lda_half.o \ run_pseudo.o \ run_test.o \ scf.o \ seriebes.o \ set_rho_core.o \ set_psi_in.o \ set_rc_rv.o \ set_sl3.o \ sic_correction.o \ starting_potential.o \ start_potps.o \ start_scheq.o \ test_bessel.o \ trou.o \ vdpack.o \ vext.o \ vpack.o \ v_of_rho_at.o \ vxcgc.o \ write_cpmd.o \ write_ae_pseudo.o \ write_files.o \ write_paw_recon.o \ write_pseudo.o \ write_results.o \ write_resultsps.o LD1MODS = \ atomic_paw.o \ ld1inc.o \ parameters.o QEMODS=../../Modules/libqemod.a TLDEPS= bindir mods libs all: tldeps ld1.x ld1.x: $(LD1OBJS) ld1.o $(LD1MODS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o ld1.x \ ld1.o $(LD1OBJS) $(LD1MODS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../atomic/src/ld1.x . ) tldeps : if test -n "$(TLDEPS)" ; then \ ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi clean: - /bin/rm -f *.o *.F90 *.x *~ *.d *.mod *.tmp.* *.L - /bin/rm -f ../../bin/ld1.x include make.depend atomic/src/dmixp.f900000644000077300007730000001175412341332535015063 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------------------------- subroutine dmixp (nmsh,a,b,beta,tr2,in,id,r2,conv,itmax) !------------------------------------------------------------------- ! ! dmixp - written by k.c. pandey, apr. 1981. ! (heavily modified version - PG - last modified march 1996) ! ! using anderson's extrapolation scheme ! eqs. 4.1 - 4.9, eqs. 4.15 - 4.18 of: ! donald g. anderson, j. assoc. computing machinery, 12, 547 (1965) ! computes input vector for the next iteration ! !---- input ------- ! nmsh = size of a and b ! a = y(l) = new vector (potential) ! b = x(l) = old vector ! beta = mixing factor ! in simple schemes one uses: new input = (1-beta)*b + beta*a ! tr2 = convergence factor ! if r2 < tr2 we assume convergence has been achieved ! no new input vector is calculated ! in = iteration number ! even if id = 2 or 3, for in = 1 ! calculations are done as if id = 1 ! for in = 2 and id = 3, calculations are done as if id = 2 ! id = 1,2, or 3 ! depending on whether we want to use: only a and b; a, b and ! the last iteration; a, b, and the last two iterations !---- output -------- ! a = y(l)-x(l) ! b = x(l+1) = new input vector (potential) ! r2 = mean-square of (a(i)-b(i))**2 use io_global, only : stdout use kinds, only : DP implicit none integer :: nmsh, id, in, ierr, itmax logical :: conv real(DP):: a (nmsh), b (nmsh), r2, tr2, beta ! detol: if det < d11*d22*detol we assume that the det = 0 ! in this case only last iteration is used for ! computation of the new input vector real(DP), parameter:: detol =1.0e-9_DP real(DP):: t1,t2, d11,d22,d12, aa2,det,dett,rd1m,rd2m, ddot real(DP),allocatable:: c(:), d(:), a1(:), a2(:), b1(:), b2(:) integer:: i external ddot save c, d, a1, a2, b1, b2 ! a = y(l) = V_out(l), b = x(l) = V_in(l) conv=.false. call trns(a,b,-1.0_DP,nmsh) ! Now: a = r(l) == (V_out-V_in)(l) r2 = ddot(nmsh,a,1,a,1)/DBLE(nmsh) if(r2.lt.tr2.or.in==itmax) then if (r2.lt.tr2) conv=.true. ! Convergence achieved or last iteration: Deallocate working space if (id.eq.3.and.in.ne.1) then deallocate(b2) deallocate(a2) deallocate(d ) end if if (id.eq.2 .or. id.eq.3.and.in.ne.1) then deallocate(b1) deallocate(a1) deallocate(c ) end if return end if ! if(id.eq.1) then call trns(b,a,beta,nmsh) ! id=1, simple mixing: b = beta*a+ (1-beta)*b return else if(id.lt.1.or.id.gt.3.or.in.lt.1) then write(stdout,'('' *** stop in dmixp *** id,in = '',2i6 )') id,in end if if (in.eq.1) then ! First iteration: allocate working space if (id.eq.2 .or. id.eq.3) then allocate(c(nmsh),stat=ierr) allocate(a1(nmsh),stat=ierr) allocate(b1(nmsh),stat=ierr) end if if (id.eq.3) then allocate(d(nmsh),stat=ierr) allocate(a2(nmsh),stat=ierr) allocate(b2(nmsh),stat=ierr) end if call dcopy(nmsh,a,1,a1,1) call dcopy(nmsh,b,1,b1,1) ! a1 = r(l-1), b1 = V_in(l-1) call trns(b,a,beta,nmsh) ! Simple mixing: b = beta*a+ (1-beta)*b return end if do i=1,nmsh c(i)=a1(i)-a(i) end do ! Now: c = r(l-1)-r(l) d11 =ddot(nmsh,c,1,c,1) rd1m=ddot(nmsh,a,1,c,1) if(id.eq.3.and.in.gt.2) then do i=1,nmsh d(i)=a2(i)-a(i) end do ! Now: d = r(l-2)-r(l) d22 =ddot(nmsh,d,1,d,1) d12 =ddot(nmsh,c,1,d,1) rd2m=ddot(nmsh,a,1,d,1) aa2=d11*d22 det=aa2-d12*d12 dett=det/aa2 if(abs(dett).lt.detol) then t1=-rd1m/d11 t2=0.0_dp else t1=(-rd1m*d22+rd2m*d12)/det t2=( rd1m*d12-rd2m*d11)/det end if ! Write the new input vector on c do i=1,nmsh c(i) = (1.0_dp-t1-t2)*b(i) + ( t1*b1(i) + t2*b2(i) ) & + beta * ( a(i) + t1*c(i) + t2*d(i) ) end do else ! t1 = theta1 (eq 4.8) t1 = -rd1m/d11 ! Write the new input vector on c do i=1,nmsh c(i) = (1.0_dp-t1)*b(i) + t1*b1(i) + beta*(a(i)+t1*c(i)) end do end if ! Save a1=r(l-1), a2=r(l-2), b1=V_in(l-1), b2=V_in(l-2), for next iteration if(id.eq.3) then call dcopy(nmsh,b1,1,b2,1) call dcopy(nmsh,a1,1,a2,1) end if call dcopy(nmsh,a,1,a1,1) call dcopy(nmsh,b,1,b1,1) ! Copy the new input vector on b call dcopy(nmsh,c,1,b,1) return end subroutine dmixp ! ! trns calculates a(i)=a(i)+c*b(i) for i=1,n ! b(i) and n remain unchanged ! subroutine trns(a,b,c,n) use kinds, only : DP implicit none integer:: n,i real(DP):: a(n),b(n),c do i=1,n a(i)=a(i)+c*b(i) end do return end subroutine trns atomic/src/export_upf.f900000644000077300007730000003402712341332535016133 0ustar giannozzgiannozz! ! Copyright (C) 2008 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- SUBROUTINE export_upf(iunps, unit_loc) !--------------------------------------------------------------------- ! use constants, only : fpi use kinds, only : dp use radial_grids, only : radial_grid_COPY, nullify_radial_grid, & deallocate_radial_grid use ld1inc, only : author, nlcc, zval, lpaw, write_coulomb, & etots, rel, ecutwfc, ecutrho, iswitch, & nwfts, nbeta, lmax, which_augfun, elts, octs, llts, & nnts, rcutusts, rcutts, rcut, rcutus, els, ikk, nwfs, & lls, nns, ocs, beta, bmat, qq, qvan, qvanl, rcloc, lloc, & betas, grid, rhos, phits, psipaw, vpsloc, phis, & rmatch_augfun, etot, etots, jjs, pawsetup, nn, & core_state, ll, el, nwf, psi, vpot, nconf, zed, & jjts, vpstot, lltsc, rcuttsc, rcutustsc, eltsc, & lsave_wfc, wfc_ae_recon, wfc_ps_recon, tm, enlts, & nstoaets, pseudotype, enls, rhoc, vnl, vpsloc, & lgipaw_reconstruction, use_paw_as_gipaw use funct, only: get_dft_name use global_version, only: version_number, svn_revision ! use pseudo_types use write_upf_v2_module, only: write_upf_v2, & pseudo_config, deallocate_pseudo_config ! implicit none ! !CHARACTER(len=*),INTENT(IN) :: filename INTEGER,INTENT(IN)::iunps, unit_loc ! integer :: ibeta, jbeta, kbeta, l, ind, l1, l2 ! ! Local variables ! integer :: nb, mesh TYPE (pseudo_upf) :: upf TYPE (pseudo_config) :: at_conf TYPE (radial_grid_type),TARGET :: internal_grid CHARACTER(len=2), external :: atom_name CHARACTER(len=9) :: day, hour call date_and_tim(day,hour) ! CALL nullify_pseudo_upf( upf ) CALL nullify_radial_grid( internal_grid ) ! IF (iswitch < 4 ) THEN upf%generated='Generated using "atomic" code by A. Dal Corso & & v.' // TRIM (version_number) IF ( TRIM (svn_revision) /= 'unknown' ) upf%generated = & TRIM (upf%generated) // ' svn rev. ' // TRIM (svn_revision) ELSE IF (iswitch==4) THEN upf%generated='Generated using LDA-1/2 implemented by Leonardo& & Matheus Marion Jorge' ENDIF upf%author=trim(author) upf%date=trim(day) upf%nv = "2.0.1" ! format version ! upf%zp = zval upf%nlcc = nlcc upf%dft = get_dft_name() upf%psd = atom_name(nint(zed)) if( pseudotype == 3) then upf%tvanp = .true. upf%typ='USPP' else upf%tvanp = .false. upf%typ='NC' endif if(lpaw) upf%typ='PAW' if(write_coulomb) upf%typ='1/r' upf%tpawp = lpaw upf%tcoulombp = write_coulomb upf%has_gipaw = lgipaw_reconstruction upf%paw_as_gipaw = use_paw_as_gipaw upf%etotps = etots upf%has_so = (rel == 2) IF (rel == 2) THEN upf%rel='full' ELSE IF (rel == 1) THEN upf%rel='scalar' ELSE IF (rel < 1) THEN upf%rel='no' ELSE call errore('export_upf', 'Unknown relativistic',1) ENDIF ! upf%ecutwfc = ecutwfc upf%ecutrho = max(ecutrho, ecutwfc*4._dp) ! upf%nwfc = nwfts upf%nbeta = nbeta ! if (.not. lpaw) then upf%lmax = lmax upf%q_with_l = (which_augfun == 'PSQ') else upf%lmax = pawsetup%lmax upf%q_with_l = .true. endif upf%lmax_rho = 2*upf%lmax upf%nqlc = 2* upf%lmax+1 call radial_grid_COPY(grid, internal_grid) ! upf%grid => internal_grid upf%mesh = upf%grid%mesh upf%dx = upf%grid%dx upf%xmin = upf%grid%xmin upf%zmesh = upf%grid%zmesh upf%rmax = upf%grid%rmax ! upf%r => upf%grid%r upf%rab => upf%grid%rab ! ! when possible, write semilocal PP's in the UPF file - may be ! useful if one wants to use PPs in the UPF format in other codes ! if( pseudotype == 1 ) then if ( rel == 2 ) then allocate(upf%vnl(1:grid%mesh, 0:upf%lmax,2)) else allocate(upf%vnl(1:grid%mesh, 0:upf%lmax,1)) end if do nb=1, nbeta l=lls(nb) if ( rel < 2 .or. l == 0 .or. & abs(jjs(nb)-l+0.5_dp) < 0.001_dp) then ind = 1 else if ( rel == 2 .and. l > 0 .and. & abs(jjs(nb)-l-0.5_dp) < 0.001_dp) then ind = 2 endif upf%vnl(1:grid%mesh,l,ind) = vnl(1:grid%mesh,l,ind) + & vpsloc(1:grid%mesh) end do end if ! allocate(upf%lll(nbeta)) upf%lll(1:nbeta) = lls(1:nbeta) ! ! *initial* wavefunctions indexes and parameters allocate(upf%els(upf%nwfc), upf%oc(upf%nwfc), & upf%nchi(upf%nwfc), upf%lchi(upf%nwfc), & upf%epseu(upf%nwfc), upf%rcut_chi(upf%nwfc), & upf%rcutus_chi(upf%nwfc) ) upf%els(1:upf%nwfc) = elts(1:upf%nwfc) upf%oc(1:upf%nwfc) = octs(1:upf%nwfc) upf%lchi(1:upf%nwfc) = llts(1:upf%nwfc) upf%nchi(1:upf%nwfc) = nnts(1:upf%nwfc) upf%epseu(1:upf%nwfc) = enlts(1:upf%nwfc) upf%rcut_chi(1:upf%nwfc) = rcutts(1:upf%nwfc) upf%rcutus_chi(1:upf%nwfc) = rcutusts(1:upf%nwfc) ! ! projectors indexes and parameters ! allocate(upf%kbeta(nbeta), upf%els_beta(nbeta),& upf%rcut(nbeta), upf%rcutus(nbeta)) do nb=1,nbeta upf%kbeta(nb) = ikk(nb) upf%els_beta(nb)= els(nb) upf%rcut(nb) = rcut(nb) upf%rcutus(nb) = rcutus(nb) end do upf%kkbeta = maxval(upf%kbeta(1:nbeta)) ! ! Save GENERATION configuration: not needed to use the pseudopotential, ! but must be saved for reference and for re-generating the pseudo ! at_conf%nwfs = nwfs if (tm) then at_conf%pseud = 'troullier-martins' else at_conf%pseud = 'rrkj' endif allocate(at_conf%els (nwfs),& at_conf%nns (nwfs),& at_conf%lls (nwfs),& at_conf%ocs (nwfs),& at_conf%rcut (nwfs),& at_conf%rcutus(nwfs),& at_conf%enls (nwfs)) at_conf%els (1:nwfs) = els (1:nwfs) ! label (char*2) at_conf%nns (1:nwfs) = nns (1:nwfs) ! n at_conf%lls (1:nwfs) = lls (1:nwfs) ! l at_conf%ocs (1:nwfs) = ocs (1:nwfs) ! occupation at_conf%rcut (1:nwfs) = rcut (1:nwfs) ! inner cutoff radius at_conf%rcutus(1:nwfs) = rcutus(1:nwfs) ! outer cutoff radius at_conf%enls (1:nwfs) = enls (1:nwfs) ! one-particle energy ! projectors allocate(upf%beta(grid%mesh, upf%nbeta)) upf%beta(1:grid%mesh, 1:upf%nbeta) = betas(1:grid%mesh, 1:nbeta) ! ! hamiltonian terms allocate(upf%dion(upf%nbeta, upf%nbeta)) upf%dion(1:upf%nbeta, 1:upf%nbeta) = bmat(1:nbeta, 1:nbeta) ! if (pseudotype.eq.3) then allocate(upf%qqq(upf%nbeta, upf%nbeta)) upf%qqq(1:upf%nbeta,1:upf%nbeta) = qq(1:nbeta,1:nbeta) ! upf%qqq_eps = 1.e-12_dp ! (hardcoded) upf%nqf = 0 ! polinomial expansion of aug.charge is not supported by atomic ! if (upf%q_with_l .or. lpaw) then allocate(upf%qfuncl(upf%mesh, upf%nbeta*(upf%nbeta+1)/2, 0:2*upf%lmax)) else allocate(upf%qfunc(upf%mesh, upf%nbeta*(upf%nbeta+1)/2)) endif ! if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:) do ibeta=1,nbeta do jbeta=ibeta,nbeta kbeta = jbeta * (jbeta-1) / 2 + ibeta if (upf%q_with_l .or. lpaw) then l1=upf%lll(ibeta) l2=upf%lll(jbeta) do l=abs(l1-l2), l1+l2 upf%qfuncl(1:grid%mesh,kbeta,l) = qvanl(1:grid%mesh,ibeta,jbeta,l) enddo else upf%qfunc(1:grid%mesh,kbeta) = qvan (1:grid%mesh, ibeta, jbeta) endif enddo enddo ! endif ! allocate(upf%rho_atc(upf%mesh)) if (upf%nlcc) then upf%rho_atc(1:grid%mesh) = rhoc(1:grid%mesh)/fpi/grid%r2(1:grid%mesh) else upf%rho_atc(:) = 0.0_dp end if allocate(upf%rho_at(upf%mesh)) upf%rho_at (1:grid%mesh) = rhos (1:grid%mesh,1) ! allocate(upf%chi(upf%mesh,upf%nwfc)) upf%chi(1:grid%mesh,1:upf%nwfc) = phits(1:grid%mesh,1:upf%nwfc) ! allocate(upf%vloc(upf%mesh)) upf%vloc(1:grid%mesh) = vpsloc(1:grid%mesh) upf%lloc = lloc upf%rcloc = rcloc ! ! if (upf%has_so) CALL export_upf_so() if (upf%tpawp) CALL export_upf_paw() if (upf%has_gipaw) CALL export_upf_gipaw() upf%has_wfc = lsave_wfc if (upf%has_wfc) CALL export_upf_wfc() ! CALL write_upf_v2( iunps, upf, at_conf, unit_loc ) ! CALL deallocate_pseudo_upf( upf ) CALL deallocate_radial_grid( internal_grid ) CALL deallocate_pseudo_config( at_conf ) RETURN CONTAINS SUBROUTINE export_upf_wfc ALLOCATE( upf%aewfc(upf%mesh, upf%nbeta), upf%pswfc(upf%mesh, upf%nbeta) ) upf%aewfc(1:upf%mesh,1:upf%nbeta) = psipaw(1:upf%mesh,1:upf%nbeta) upf%pswfc(1:upf%mesh,1:upf%nbeta) = phis(1:upf%mesh,1:upf%nbeta) END SUBROUTINE export_upf_wfc SUBROUTINE export_upf_so ALLOCATE( upf%nn(upf%nwfc), upf%jchi(upf%nwfc), upf%jjj(upf%nbeta) ) upf%els(1:upf%nwfc) = elts(1:upf%nwfc) upf%nn(1:upf%nwfc) = nnts(1:upf%nwfc) upf%lchi(1:upf%nwfc) = llts(1:upf%nwfc) upf%jchi(1:upf%nwfc) = jjts(1:upf%nwfc) ! upf%lll(1:upf%nbeta) = lls(1:upf%nbeta) upf%jjj(1:upf%nbeta) = jjs(1:upf%nbeta) END SUBROUTINE export_upf_so ! SUBROUTINE export_upf_paw INTEGER :: co,n !EMINE upf%paw_data_format = 2 ! upf%paw%core_energy = etot -etots upf%paw%lmax_aug = 2*upf%lmax upf%paw%augshape = which_augfun upf%paw%raug = rmatch_augfun upf%paw%iraug = pawsetup%irc allocate(upf%paw%ae_rho_atc(upf%mesh)) upf%paw%ae_rho_atc(1:upf%mesh) = pawsetup%aeccharge(1:upf%mesh)/fpi/grid%r2(1:grid%mesh) ! allocate(upf%paw%ae_vloc(upf%mesh)) upf%paw%ae_vloc(1:upf%mesh) = pawsetup%aeloc(1:upf%mesh) ! allocate(upf%paw%oc(upf%nbeta)) do nb = 1,upf%nbeta upf%paw%oc(nb) = max(pawsetup%oc(nb),0._dp) enddo ! allocate(upf%paw%augmom(upf%nbeta, upf%nbeta, 0:2*upf%lmax)) upf%paw%augmom(1:upf%nbeta,1:upf%nbeta,0:2*upf%lmax) & = pawsetup%augmom(1:upf%nbeta,1:upf%nbeta,0:2*upf%lmax) ! upf%kkbeta = max(upf%kkbeta, upf%paw%iraug) IF (upf%has_so) THEN ALLOCATE( upf%paw%aewfc_rel(upf%mesh, upf%nbeta) ) upf%paw%aewfc_rel(1:upf%mesh,1:upf%nbeta) = & pawsetup%aewfc_rel(1:upf%mesh,1:upf%nbeta) ENDIF ! !upf%paw%pfunc(:) = not used when writing, reconstructed from upf%aewfc !upf%paw%ptfunc(:) = not used when writing, reconstructed from upf%pswfc !=============================================================== !For PAW pseudopotentials, now we also include core information: !even when lgipaw_reconstruction = .false. !EMINE upf%gipaw_ncore_orbitals = COUNT(core_state(1:nwf)) co = upf%gipaw_ncore_orbitals ALLOCATE ( & upf%gipaw_core_orbital_n(co), & upf%gipaw_core_orbital_l(co), & upf%gipaw_core_orbital_el(co), & upf%gipaw_core_orbital(upf%mesh,co)) upf%gipaw_core_orbital_n(1:co) = nn(1:co) upf%gipaw_core_orbital_l(1:co) = ll(1:co) upf%gipaw_core_orbital_el(1:co) = el(1:co) DO n = 1,co upf%gipaw_core_orbital(1:upf%mesh,n) & = psi(1:upf%mesh,1,n) ENDDO !================================================================ RETURN END SUBROUTINE export_upf_paw SUBROUTINE export_upf_gipaw INTEGER :: co,nw,n,nb IF ( nconf /= 1 ) CALL errore ( "write_gipaw_orbitals", & "The (GI)PAW reconstruction requires one test configuration", abs(nconf) ) upf%gipaw_data_format = 2 ! The version of the format upf%gipaw_ncore_orbitals = COUNT(core_state(1:nwf)) co = upf%gipaw_ncore_orbitals upf%gipaw_wfs_nchannels = nwfts nw = upf%gipaw_wfs_nchannels ALLOCATE ( & upf%gipaw_core_orbital_n(co), & upf%gipaw_core_orbital_l(co), & upf%gipaw_core_orbital_el(co), & upf%gipaw_core_orbital(upf%mesh,co), & upf%gipaw_wfs_el(nw), & upf%gipaw_wfs_ll(nw), & upf%gipaw_wfs_rcut(nw), & upf%gipaw_wfs_rcutus(nw), & upf%gipaw_wfs_ae(upf%mesh,nw), & upf%gipaw_wfs_ps(upf%mesh,nw), & upf%gipaw_vlocal_ae(upf%mesh), & upf%gipaw_vlocal_ps(upf%mesh) & ) upf%gipaw_core_orbital_n(1:co) = nn(1:co) upf%gipaw_core_orbital_l(1:co) = ll(1:co) upf%gipaw_core_orbital_el(1:co) = el(1:co) DO n = 1,co upf%gipaw_core_orbital(1:upf%mesh,n) & = psi(1:upf%mesh,1,n) ENDDO upf%gipaw_vlocal_ae(1:upf%mesh) & = grid%r(1:upf%mesh) * vpot(1:mesh,1) upf%gipaw_vlocal_ps(1:upf%mesh) & = grid%r(1:upf%mesh) * vpstot(1:mesh,1) upf%gipaw_wfs_el(1:nw) = elts(1:nw) upf%gipaw_wfs_ll(1:nw) = lltsc(1:nw,1) ! Find the suitable core radii to be written out !*apsi WARNING: DOES NOT WORK WITH VANDERBILT PP YET DO nb = 1,nw upf%gipaw_wfs_rcut(nb) = -1.0_dp DO n = 1, nwfs IF ( els(n) == eltsc(nb,1) ) THEN upf%gipaw_wfs_rcut(nb) = rcuttsc(nb,1) upf%gipaw_wfs_rcutus(nb) = rcutustsc(nb,1) END IF END DO ! IF ( upf%gipaw_wfs_rcut(nb) < 0.0_dp ) THEN DO n = 1, nwfs ! If there is one with the same l... IF ( lltsc(nb,1) == lls(n) ) THEN upf%gipaw_wfs_rcut(nb) = rcuttsc(nb,1) upf%gipaw_wfs_rcutus(nb) = rcutustsc(nb,1) END IF END DO END IF ENDDO DO n = 1,nw ! upf%gipaw_wfs_ae(1:upf%mesh,n) = wfc_ae_recon(1:upf%mesh,nstoaets(n)) ! upf%gipaw_wfs_ps(1:upf%mesh,n) = wfc_ps_recon(1:upf%mesh,n) ENDDO RETURN END SUBROUTINE export_upf_gipaw ! END SUBROUTINE export_upf atomic/src/add_exchange.f900000644000077300007730000000532012341332535016324 0ustar giannozzgiannozz! !-------------------------------------------------------------------- subroutine add_exchange ( energy ) !-------------------------------------------------------------------- #undef DEBUG ! use io_global, only: stdout use kinds, only: DP use constants, only: e2 use ld1_parameters, only : nwfx use ld1inc, only: nwf, oc, psi, vx, sl3, ll, nn, enl, el, & isw, nspin, enzero, grid use radial_grids, only: ndmx, hartree implicit none ! ! I/O variables ! real (DP) :: energy ! ! local variables ! integer :: i, l0, l1, l2, l3, nu, mu, nst, is, half real (DP) :: ex_hf, ocs, doc, sss, fac, sxc, sxc1 real (DP) :: wrk(ndmx), wrk1(ndmx), wrk2(ndmx), int_0_inf_dr, enzhf(nwfx) ! ex_hf = 0.0 do nu=1,nwf is = isw(nu) l1 = ll(nu) half = 2.d0 * l1 + 1.d0 sxc = 0.0d0 do mu=1,nwf ! ! only wfc with the same spin contribute to exchange term ! if (isw(mu) /= is) cycle ocs = oc(mu) * (0.5d0 * nspin ) if ( mu == nu ) then doc = 0.d0 if( (l1 /= 0) .and. (ocs > 0.d0) ) then i = int(ocs) doc = (i*(2.d0*ocs-i-1.d0)/(half-1.d0) - ocs*ocs/half) * half/ocs end if ocs = ocs + doc ! if (doc /= 0.d0) write (*,*) "DOC ",nu, doc end if l2 = ll(mu) l0=abs(l1-l2) do i=1,grid%mesh wrk(i) = psi(i,1,mu)*psi(i,1,nu) wrk1(i)= 0.0d0 end do do l3=l0,l1+l2 sss = sl3(l1,l2,l3) if (abs(sss).gt.1.0d-10) then call hartree(l3,l1+l2+2,grid%mesh,grid,wrk,wrk2) fac = -e2*ocs*sss/2.0d0 do i=1,grid%mesh wrk1(i)= wrk1(i) + fac*wrk2(i)*wrk(i) end do end if end do !- spurious hartree part if (mu.eq.nu) then call hartree(0,2,grid%mesh,grid,wrk,wrk2) fac = doc*e2 do i=1,grid%mesh wrk1(i) = wrk1(i) + fac*wrk2(i)*wrk(i) end do end if ! nst = 2 * min(l1,l2) + 2 sxc = sxc + int_0_inf_dr(wrk1,grid,grid%mesh,nst) end do ! do i=1,grid%mesh wrk1(i) = vx(i,is)*psi(i,1,nu)*psi(i,1,nu) end do sxc1 = int_0_inf_dr(wrk1,grid,grid%mesh,2*ll(nu)+2) ex_hf = ex_hf + 0.5d0*oc(nu)*sxc enzhf(nu)=sxc1-sxc if(oc(nu)>0) enzero(is) = enzhf(nu) end do energy = energy + ex_hf #ifdef DEBUG write (*,*) enzero write(stdout,1100) (nn(nu),ll(nu),el(nu),oc(nu),enl(nu)-enzero(isw(nu)), & enl(nu)-enzhf(nu), nu=1,nwf) 1100 format(4x,2i2,5x,a2,'(',f5.2,')',2f11.4) #endif return end subroutine add_exchange atomic/src/integrate_outward.f900000644000077300007730000001306112341332535017462 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine integrate_outward (lam,jam,e,mesh,ndm,grid,f, & b,y,beta,ddd,qq,nbeta,nwfx,lls,jjs,ikk,ik) !--------------------------------------------------------------------- ! ! Integrate the wavefunction from 0 to r(ik) ! generalized separable or US pseudopotentials are allowed ! This routine assumes that y countains already the ! correct values in the first two points ! use kinds, only : DP use radial_grids, only : radial_grid_type implicit none type(radial_grid_type):: grid integer :: & lam, & ! l angular momentum mesh, & ! size of radial mesh ndm, & ! maximum radial mesh nbeta, & ! number of beta function nwfx, & ! maximum number of beta functions lls(nbeta),&! for each beta the angular momentum ikk(nbeta),&! for each beta the integration point ik ! the last integration point real(DP) :: & e, & ! output eigenvalue jam, & ! j angular momentum f(mesh), & ! the f function b(0:3), & ! the taylor expansion of the potential y(mesh), & ! the output solution jjs(nwfx), & ! the j angular momentum beta(ndm,nwfx),& ! the beta functions ddd(nwfx,nwfx),qq(nwfx,nwfx) ! parameters for computing B_ij integer :: & nst, & ! the exponential around the origin n, & ! counter on mesh points iib,jjb, & ! counter on beta with correct lam ierr, & ! used to control allocation ib,jb, & ! counter on beta info ! info on exit of LAPACK subroutines integer, allocatable :: iwork(:) ! auxiliary space real(DP) :: & b0e, & ! the expansion of the known part ddx12, & ! the deltax enetering the equations x4l6, & ! auxiliary for small r expansion j1(4),d(4),& ! auxiliary for starting values of chi delta,xc(4),& ! auxiliary for starting values of eta int_0_inf_dr ! the integral function real(DP), allocatable :: & el(:), & ! auxiliary for integration cm(:,:), &! the linear system bm(:), & ! the known part of the linear system c(:), & ! the chi functions coef(:), & ! the solution of the linear system eta(:,:) ! the partial solution of the nonomogeneous allocate(c(ik), stat=ierr) allocate(el(ik), stat=ierr) allocate(cm(nbeta,nbeta), stat=ierr) allocate(bm(nbeta), stat=ierr) allocate(coef(nbeta), stat=ierr) allocate(iwork(nbeta), stat=ierr) allocate(eta(ik,nbeta), stat=ierr) if (mesh.ne.grid%mesh) call errore('integrate_outward','mesh dimension is not as expected',1) ddx12=grid%dx*grid%dx/12.0_DP b0e=b(0)-e x4l6=4*lam+6 nst=(lam+1)*2 ! ! first solve the omogeneous equation ! do n=2,ik-1 y(n+1)=((12.0_DP-10.0_DP*f(n))*y(n)-f(n-1)*y(n-1))/f(n+1) enddo ! ! for each beta function with correct angular momentum ! solve the inhomogeneous equation ! iib=0 jjb=0 do ib=1,nbeta ! ! set up the known part ! if (lls(ib).eq.lam.and.jjs(ib).eq.jam) then iib=iib+1 c=0.0_DP do jb=1,nbeta if (lls(jb).eq.lam.and.jjs(jb).eq.jam) then do n=1,ikk(jb) c(n)= c(n)+(ddd(jb,ib) -e*qq(jb,ib))*beta(n,jb) enddo endif enddo ! ! compute the starting values of the solutions ! do n=1,4 j1(n)=c(n)/grid%r(n)**(lam+1) enddo call seriesbes(j1,grid%r,grid%r2,4,d) delta=b0e**2+x4l6*b(2) xc(1)=(-d(1)*b0e-x4l6*d(3))/delta xc(3)=(-b0e*d(3)+d(1)*b(2))/delta xc(2)=0.0_DP xc(4)=0.0_DP do n=1,3 eta(n,iib)=grid%r(n)**(lam+1)*(xc(1)+grid%r2(n)*xc(3))/grid%sqr(n) enddo do n=1,ik c(n)=c(n)*grid%r2(n)/grid%sqr(n) enddo ! ! solve the inhomogeneous equation ! do n=3,ik-1 eta(n+1,iib)=((12.0_DP-10.0_DP*f(n))*eta(n,iib) & -f(n-1)*eta(n-1,iib) & + ddx12*(10.0_DP*c(n)+c(n-1)+c(n+1)) )/f(n+1) enddo ! ! compute the coefficents of the linear system ! jjb=0 do jb=1,nbeta if (lls(jb).eq.lam.and.jjs(jb).eq.jam) then jjb=jjb+1 do n=1,min(ik,ikk(jb)) el(n)=beta(n,jb)*eta(n,iib)*grid%sqr(n) enddo cm(jjb,iib)=-int_0_inf_dr(el,grid,min(ik,ikk(jb)),nst) endif enddo do n=1,min(ik,ikk(ib)) el(n)=beta(n,ib)*y(n)*grid%sqr(n) enddo bm(iib)=int_0_inf_dr(el,grid,min(ik,ikk(ib)),nst) cm(iib,iib)=1.0_DP+cm(iib,iib) endif enddo if (iib.ne.jjb) call errore('integrate_outward','jjb.ne.iib',1) if (iib.gt.0) then call dcopy(iib,bm,1,coef,1) call DGESV(iib,1,cm,nbeta,iwork,coef,nbeta,info) if (info /= 0) call errore('integrate_outward', & & 'problems solving the linear system',info) do ib=1,iib do n=1,ik y(n)= y(n)+coef(ib)*eta(n,ib) enddo enddo endif deallocate(eta) deallocate(iwork) deallocate(coef) deallocate(bm) deallocate(cm) deallocate(el) deallocate(c) return end subroutine integrate_outward atomic/src/atomic_paw.f900000644000077300007730000014625412341332535016071 0ustar giannozzgiannozz!#define __DEBUG_V_H_vs_SPHEROPOLE ! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! MODULE atomic_paw ! !============================================================================ ! ! Module for Projector Augmented Wave (PAW) calculations assuming ! spherical symmetry. Kresse's notations are adopted. ! Contains the type describing a PAW dataset, the routine for ! generating it from the ld1 code, and the routines to compute ! the hamiltonian and energy. ! GGA and LSD are implemented, relativistic calculations are not. ! ! References: ! P.E.Blochl, Phys. Rev. B 50, 17953 (1994) ! G.Kresse, D.Joubert, Phys. Rev. B 59, 1758 (1999) ! ! WARNINGS: ! Still work in progress on many aspects. ! The PAW dataset is written in a temporary format which is not supposed ! to be used any longer. ! Consistency with the input of the ld1 code yet to be checked ! ! Written by Guido Fratesi, february 2005 ! Modified by Riccardo Mazzarello, july 2006 ! Fully Relativistic generalization by Andrea Dal Corso, november 2009 ! Other people involved: Lorenzo Paulatto and Stefano de Gironcoli ! !============================================================================ ! USE kinds, ONLY: dp USE ld1_parameters, ONLY: nwfsx USE parameters, ONLY: lmaxx USE constants, ONLY: pi, fpi, e2, eps8 USE radial_grids, ONLY: ndmx, radial_grid_type USE paw_type, ONLY: paw_t, nullify_pseudo_paw, allocate_pseudo_paw ! IMPLICIT NONE PRIVATE SAVE ! REAL(dp), PARAMETER :: ZERO=0._dp, ONE=1._dp, TWO=2._dp, HALF=0.5_dp ! ! TEMP, to be substituted by module constants ! REAL(dp), PARAMETER :: & ! PI=3.14159265358979323846_dp, FPI=4._dp*PI, E2=2._dp, EPS8=1.0e-8_dp ! !============================================================================ ! PUBLIC :: paw_t PUBLIC :: us2paw PUBLIC :: paw2us PUBLIC :: check_multipole PUBLIC :: new_paw_hamiltonian PUBLIC :: find_bes_qi PUBLIC :: compute_nonlocal_coeff_ion ! CONTAINS ! !============================================================================ ! PUBLIC ROUTINES !!! !============================================================================ ! ! Compute the values of the local pseudopotential and the NL coefficients ! Compute also the total energy ! SUBROUTINE new_paw_hamiltonian (veffps_, ddd_, etot_, & pawset_, nwfc_, l_, j_, nspin_, spin_, oc_, pswfc_, eig_, paw_energy,dddion_) IMPLICIT NONE REAL(dp), INTENT(OUT) :: veffps_(ndmx,2) REAL(dp), INTENT(OUT) :: ddd_(nwfsx,nwfsx,2) REAL(dp), INTENT(OUT) :: etot_ TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER, INTENT(IN) :: nwfc_ INTEGER, INTENT(IN) :: l_(nwfsx) INTEGER, INTENT(IN) :: nspin_ INTEGER, INTENT(IN) :: spin_(nwfsx) REAL(dp), INTENT(IN) :: j_(nwfsx) REAL(dp), INTENT(IN) :: oc_(nwfsx) REAL(dp), INTENT(IN) :: pswfc_(ndmx,nwfsx) REAL(dp), INTENT(IN) :: eig_(nwfsx) REAL(dp), OPTIONAL :: dddion_(nwfsx,nwfsx) REAL(dp), INTENT(OUT), OPTIONAL :: paw_energy(5,3) ! REAL(dp) :: & ! one center: eps, e1, e1ps, & ! energies; veff1(ndmx,2), veff1ps(ndmx,2), & ! eff potentials; chargeps(ndmx,2), charge1(ndmx,2), charge1ps(ndmx,2), & ! charges. projsum(nwfsx,nwfsx,2), eigsum ! sum of projections, sum of eigenval. ! INTEGER :: ns, is, n REAL(dp) :: energy(5,3) ! ! Compute the valence charges CALL compute_charges(projsum, chargeps, charge1, charge1ps, & pawset_, nwfc_, l_, j_, nspin_, spin_, oc_, pswfc_, 1 ) ! ! Check for negative charge ! do is=1,nspin_ do n=2,pawset_%grid%mesh ! write(6,*) n, pawset_%grid%r(n), chargeps(n,is) if (chargeps(n,is)<-1.d-12) & call errore('new_paw_hamiltonian','negative rho',1) enddo enddo ! write(766,"(4f12.6)") (pawset_%grid%r(ns), chargeps(ns,1), charge1(ns,1), charge1ps(ns,1), ns=1,pawset_%grid%mesh) ! write(767,"(4f12.6)") (pawset_%grid%r(ns), chargeps(ns,2), charge1(ns,2), charge1ps(ns,2), ns=1,pawset_%grid%mesh) ! ! Compute the one-center energy and effective potential: ! E = Eh[n_v] + Exc[n_v+n_c] - Int[veff*n_v], ! veff = vh[n_v] + v_xc[n_v+n_c], ! where n_v can be n~+n^ or n1 or n1~+n^ and n_c can be nc or nc~ ! n~+n^ , nc~ CALL compute_onecenter_energy ( eps, veffps_, & pawset_, chargeps, pawset_%nlcc, pawset_%psccharge, nspin_,& pawset_%grid%mesh, pawset_%psloc, energy(1,1)) ! n1 , nc CALL compute_onecenter_energy ( e1, veff1, & pawset_, charge1, .TRUE., pawset_%aeccharge, nspin_,& pawset_%irc, pawset_%aeloc, energy(1,2)) ! n1~+n^ , nc~ CALL compute_onecenter_energy ( e1ps, veff1ps, & pawset_, charge1ps, pawset_%nlcc, pawset_%psccharge, nspin_,& pawset_%irc, pawset_%psloc, energy(1,3)) ! Add the local part DO is=1,nspin_ veffps_(1:pawset_%grid%mesh,is) = veffps_(1:pawset_%grid%mesh,is) + & pawset_%psloc(1:pawset_%grid%mesh) veff1 (1:pawset_%grid%mesh,is) = veff1 (1:pawset_%grid%mesh,is) + & pawset_%aeloc(1:pawset_%grid%mesh) veff1ps(1:pawset_%grid%mesh,is) = veff1ps(1:pawset_%grid%mesh,is) + & pawset_%psloc(1:pawset_%grid%mesh) END DO ! ! Compute the nonlocal D coefficients CALL compute_nonlocal_coeff (ddd_,pawset_,nspin_,veffps_,veff1,veff1ps) IF (PRESENT(dddion_)) THEN CALL compute_nonlocal_coeff_ion (dddion_,pawset_) END IF ! ! Compute total energy eigsum=ZERO DO ns=1,nwfc_ IF (oc_(ns)>ZERO) eigsum = eigsum + oc_(ns)*eig_(ns) END DO etot_ = eigsum + eps + e1 - e1ps if (PRESENT(paw_energy)) paw_energy=energy ! END SUBROUTINE new_paw_hamiltonian ! !============================================================================ ! ! Convert the USPP to a PAW dataset ! SUBROUTINE us2paw (pawset_, & zval, grid, rmatch_augfun, ikk, & nbeta, lls, jjs, ocs, enls, els, rcutus, psipaw, psipaw_rel, & phis, betas, qvan, kindiff, & nlcc, aerhoc, psrhoc, aevtot, psvtot, which_paw_augfun,rel ) USE funct, ONLY : dft_name, get_iexch, get_icorr, get_igcx, get_igcc, get_inlc USE ld1inc, ONLY : zed, file_screen USE paw_type, ONLY : nullify_pseudo_paw, allocate_pseudo_paw USE io_global, ONLY : stdout, ionode, ionode_id USE radial_grids, ONLY : allocate_radial_grid USE mp, only : mp_bcast USE mp_world, only : world_comm IMPLICIT NONE TYPE(paw_t), INTENT(OUT) :: pawset_ REAL(dp), INTENT(IN) :: zval type(radial_grid_type), INTENT(IN) :: grid REAL(dp), INTENT(IN) :: rmatch_augfun INTEGER, INTENT(IN) :: ikk(nwfsx) ! INTEGER, INTENT(IN) :: nbeta, rel INTEGER, INTENT(IN) :: lls(nwfsx) REAL(dp), INTENT(IN) :: ocs(nwfsx) CHARACTER(LEN=2), INTENT(IN) :: els(nwfsx) REAL(dp), INTENT(IN) :: jjs(nwfsx) REAL(dp), INTENT(IN) :: rcutus(nwfsx) REAL(dp), INTENT(IN) :: enls(nwfsx) REAL(dp), INTENT(IN) :: psipaw(ndmx,nwfsx) REAL(dp), INTENT(IN) :: psipaw_rel(ndmx,nwfsx) REAL(dp), INTENT(IN) :: phis(ndmx,nwfsx) REAL(dp), INTENT(IN) :: betas(ndmx,nwfsx) ! REAL(dp), INTENT(IN) :: qvan(ndmx,nwfsx,nwfsx) REAL(dp), INTENT(IN) :: kindiff(nwfsx,nwfsx) LOGICAL, INTENT(IN) :: nlcc REAL(dp), INTENT(IN) :: aerhoc(ndmx) REAL(dp), INTENT(IN) :: psrhoc(ndmx) REAL(dp), INTENT(IN) :: aevtot(ndmx) REAL(dp), INTENT(IN) :: psvtot(ndmx) CHARACTER(20), INTENT(IN) :: which_paw_augfun ! REAL(DP), EXTERNAL :: int_0_inf_dr CHARACTER(len=2), EXTERNAL :: atom_name REAL(dp) :: vps(ndmx,2), projsum(nwfsx,nwfsx,2), ddd(nwfsx,nwfsx,2), dddion(nwfsx,nwfsx) INTEGER :: irc, ns, ns1, n, leading_power, mesh, ios REAL(dp) :: aux(ndmx), aux2(ndmx,2), raux REAL(dp) :: aecharge(ndmx,2), pscharge(ndmx,2) REAL(dp) :: etot INTEGER :: nspin=1, spin(nwfsx)=1 ! PAW generat. from spin-less calculation CHARACTER(LEN=6) :: shortname ! ! variables for aug. functions generation ! REAL(DP) :: energy(5,3), max_aug_cutoff = -1._dp INTEGER :: nc, iok ! index Bessel function, ... INTEGER :: l1,l2,l3, lll, ircm, ir, ir0 REAL(dp) :: twosigma2, rm ! needed for "gaussian" augfun REAL(dp) :: zeta, resi,usigma=4._dp ! needed for "Bloechl" augfun REAL(DP),ALLOCATABLE :: gaussian(:) ! needed for gaussian and Bloechl REAL(DP),ALLOCATABLE :: aug_real(:,:,:) ! needed for PSQ augfun REAL(DP) :: qc(2), xc(2), b1(2), b2(2) ! needed for BESSEL augfun REAL(DP), ALLOCATABLE :: j1(:,:) ! needed for BESSEL augfun ! mesh = grid%mesh irc = maxval(ikk(1:nbeta))+8 CALL nullify_pseudo_paw(pawset_) CALL allocate_pseudo_paw(pawset_,ndmx,nwfsx,lmaxx) CALL allocate_radial_grid(pawset_%grid, mesh) pawset_%symbol = atom_name(nint(zed)) pawset_%zval = zval ! ! Copy the mesh pawset_%grid%mesh = grid%mesh pawset_%grid%r(:) = grid%r(:) pawset_%grid%r2(:) = grid%r2(:) pawset_%grid%rab(:)= grid%rab(:) pawset_%grid%sqr(:)= grid%sqr(:) pawset_%grid%xmin = grid%xmin pawset_%grid%rmax = grid%rmax pawset_%grid%zmesh = grid%zmesh pawset_%grid%dx = grid%dx ! pawset_%rmatch_augfun = rmatch_augfun !if (rmatch_augfun <= 0.0_dp) pawset_%rmatch_augfun = grid%r(irc) if (rmatch_augfun <= 0.0_dp) pawset_%rmatch_augfun = MAXVAL(rcutus(1:nbeta)) pawset_%rel = rel pawset_%irc = irc pawset_%ikk(1:nbeta)=ikk(1:nbeta) ! ! Copy the wavefunctions pawset_%nwfc = nbeta pawset_%l(1:nbeta) = lls(1:nbeta) pawset_%lmax = MAXVAL(pawset_%l(1:nbeta)) pawset_%oc(1:nbeta) = ocs(1:nbeta) pawset_%jj(1:nbeta) = jjs(1:nbeta) pawset_%rcutus(1:nbeta) = rcutus(1:nbeta) pawset_%els(1:nbeta)= els(1:nbeta) pawset_%enl(1:nbeta)= enls(1:nbeta) pawset_%aewfc(1:mesh,1:nbeta) = psipaw(1:mesh,1:nbeta) pawset_%aewfc_rel(1:mesh,1:nbeta) = psipaw_rel(1:mesh,1:nbeta) pawset_%pswfc(1:mesh,1:nbeta) = phis (1:mesh,1:nbeta) pawset_%proj (1:mesh,1:nbeta) = betas (1:mesh,1:nbeta) ! pawset_%augfun = 0._dp ! ! ! Augmentation functions: ! The specific radial part is not important, as long as the ! multipole moments of the exact augmentation functions are ! reproduced. So we write on the file the exact augmentation ! functions and their multipole moments, keeping in mind that ! the PW program should not use the radial part as is but ! substitute it with some smoothened analogue. ! ! Sdg>> not quite sure this is correct because the shape of augfun, ! arbitrary as it may be, determines the shape of vloc since this ! is obtained by unscreening vscf with the GIVEN augfun... ! ! moreover in order to give the right electrostatics in the solid the ! augmentation functions should not overlap. ! ! Compute the exact augmentation functions and their moments ! write(stdout,'(//,4x,a)') 'multipoles (all-electron charge) - (pseudo charge)' write(stdout,'(7x,2a,":",2a,2x,6a)') ' ns',' l1','ns1',' l2',& ' l=0 ',' l=1 ',' l=2 ',' l=3 ',' l=4 ', ' l=5 ' pawset_%augfun(:,:,:,:) = 0.0_dp pawset_%augmom(:,:,:) = 0.0_dp DO ns=1,nbeta l1=pawset_%l(ns) DO ns1=1,ns l2=pawset_%l(ns1) do l3 = max(l1-l2,l2-l1), l1+l2, 2 pawset_%augfun(1:mesh,ns,ns1,l3) = & pawset_%aewfc(1:mesh,ns) * pawset_%aewfc(1:mesh,ns1) - & pawset_%pswfc(1:mesh,ns) * pawset_%pswfc(1:mesh,ns1) IF (pawset_%rel==2) & pawset_%augfun(1:irc,ns,ns1,l3) =pawset_%augfun(1:irc,ns,ns1,l3)& +pawset_%aewfc_rel(1:irc,ns) * pawset_%aewfc_rel(1:irc,ns1) pawset_%augfun(1:mesh,ns1,ns,l3) = pawset_%augfun(1:mesh,ns,ns1,l3) aux(1:irc) = pawset_%augfun(1:irc,ns,ns1,l3) * pawset_%grid%r(1:irc)**l3 lll = l1 + l2 + 2 + l3 pawset_%augmom(ns,ns1,l3)=int_0_inf_dr(aux(1:irc),pawset_%grid,irc,lll) pawset_%augmom(ns1,ns,l3)=pawset_%augmom(ns,ns1,l3) end do write (stdout,'(7x,2i3,a,2i3,10f8.4)') ns,l1,":",ns1,l2,& (pawset_%augmom(ns,ns1,l3), l3=0,l1+l2) END DO END DO ! ! IF (which_paw_augfun/='AE') THEN ! The following lines enables to test the idependence on the ! specific shape of the radial part of the augmentation functions ! in a spherically averager system (as is the case in atoms) only ! the zero-th moment contribute to the scf charge write(stdout, '(5x,3a,f12.6)') 'Required augmentation: ',TRIM(which_paw_augfun), " radius:", pawset_%rmatch_augfun ! 101 pawset_%augfun(:,:,:,:) = 0.0_dp DO ns=1,nbeta l1 = pawset_%l(ns) DO ns1=1,ns l2 = pawset_%l(ns1) ! SELECT CASE (which_paw_augfun) CASE ('PSQ') continue ! the work is done at the end CASE ('QVAN') IF(ns==1 .and. ns1==1) & CALL infomsg('us2paw', 'WARNING: QVAN augmentation function are for testing ONLY: '//& 'they will not work in pw!') ! Choose the shape of the augmentation functions: NC Q ... pawset_%augfun(1:mesh,ns,ns1,0) = qvan(1:mesh,ns,ns1) ! Renormalize the aug. functions so that their integral is correct leading_power = l1 + l2 + 2 raux=int_0_inf_dr(pawset_%augfun(1:irc,ns,ns1,0),pawset_%grid,irc,leading_power) IF (ABS(raux) < eps8) CALL errore & ('ld1_to_paw','norm of augm.func. is too small',ns*100+ns1) raux=pawset_%augmom(ns,ns1,0)/raux pawset_%augfun(1:mesh,ns,ns1,0)=raux*pawset_%augfun(1:mesh,ns,ns1,0) ! CASE ('BG') IF(ns==1 .and. ns1==1) & CALL infomsg('us2paw', 'WARNING: using Bloechl style augmentation functions '//& 'is not a good idea, as analytical overlap are not '//& 'implemented in pwscf: use BESSEL or GAUSS instead.') IF(.not. allocated(gaussian)) ALLOCATE(gaussian(mesh)) ! use Bloechl style augmentation functions, as linear combinations of ! gaussians functions (this is quite pointless if the the plane-wave ! code doesn't use double-augmentation with analytical gaussian overlaps) DO ir0 = 1,mesh IF(grid%r(ir0) > pawset_%rmatch_augfun) & exit ENDDO ! look for a sigma large enough to keep (almost) all the gaussian in the aug sphere zeta = (usigma/pawset_%rmatch_augfun)**2 DO ir = 1,mesh gaussian(ir) = exp( - zeta*(grid%r(ir))**2 ) * grid%r2(ir) ENDDO DO l3 = max (l1-l2,l2-l1), l1+l2 ! Functions has to be normalized later, so I can use a constant factor ! = rc**l3 to prevent very large numbers when integrating: aux(1:grid%mesh) = gaussian(1:grid%mesh) * grid%r(1:grid%mesh)**l3 ! Normalization to have unitary multipole l3 ! and check norm of augmentation functions. raux = int_0_inf_dr(aux,pawset_%grid,mesh,l3+2) IF (abs(raux) < eps8) CALL errore & ('ld1_to_paw','norm of augm. func. is too small',ns*100+ns1) ! Check if gaussians are localized enough into the augmentation sphere, ! otherwise try again with a larger sigma. resi = int_0_inf_dr(aux,pawset_%grid,ir0, l3+2) resi = (raux-resi)/raux IF (abs(resi) > 1.e-10_dp) THEN usigma = usigma + .0625_dp GOTO 101 ENDIF raux=pawset_%augmom(ns,ns1,l3)/raux pawset_%augfun(1:mesh,ns,ns1,l3) = raux*gaussian(1:mesh) pawset_%augfun(1:mesh,ns1,ns,l3) = raux*gaussian(1:mesh) ENDDO DEALLOCATE(gaussian) ! CASE ('GAUSS') ! use linear combinations of gaussians functions, not the Bloechl style ! but it looks a bit alike... (used for testing, now obsolete) IF(ns==1 .and. ns1==1) & CALL infomsg('us2paw', 'GAUSS augmentation functions are ususally '//& 'harder than BESSEL; use BESSEL instead unless'//& ' you have discontinuity in local potential') ALLOCATE(gaussian(mesh)) ! rm = pawset_%rmatch_augfun twosigma2 = TWO*(rm/3.0_dp)**2 do ir=1,mesh if (grid%r(ir) <= rm) then gaussian(ir) = ( EXP(-grid%r(ir)**2/twosigma2) + & EXP(-(grid%r(ir)-TWO*rm)**2/twosigma2 ) - & TWO*EXP(-rm**2/twosigma2) ) * grid%r2(ir) else gaussian(ir) = 0.0_dp endif end do DO l3 = max (l1-l2,l2-l1), l1+l2 ! aux(1:irc) = gaussian(1:irc) * pawset_%grid%r(1:irc)**l3 ! calculate the corresponding multipole raux=int_0_inf_dr(aux,pawset_%grid,irc,l3+2) IF (ABS(raux) < eps8) CALL errore & ('ld1_to_paw','norm of augm. func. is too small',ns*100+ns1) raux=pawset_%augmom(ns,ns1,l3)/raux pawset_%augfun(1:mesh,ns,ns1,l3) = raux*gaussian(1:mesh) pawset_%augfun(1:mesh,ns1,ns,l3) = raux*gaussian(1:mesh) ! END DO DEALLOCATE(gaussian) ! CASE ('BESSEL') ! Use Kresse-Joubert style augmentation functions ! Defined as linear combination of Bessel functions. ALLOCATE (j1 (pawset_%grid%mesh,2)) do ir=1,irc !if (grid%r(ir) 0 qq(ns,ns1)=ZERO END IF END DO END DO ! vpsloc(1:mesh)=pawset_%psloc(1:mesh) bmat(1:nbeta,1:nbeta)=pawset_%dion(1:nbeta,1:nbeta) ! rhos(1:mesh)=pawset_%pscharge(1:mesh) ! psipaw_rel(1:mesh,1:nbeta)=pawset_%aewfc_rel(1:mesh,1:nbeta) betas(1:mesh,1:nbeta)=pawset_%proj(1:mesh,1:nbeta) pseudotype=3 ! CALL set_dft_from_name (pawset_%dft) END SUBROUTINE paw2us ! !============================================================================ ! ! ... ! SUBROUTINE check_multipole (pawset_) USE radial_grids, ONLY: hartree USE io_global, ONLY : stdout IMPLICIT NONE TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER:: mesh REAL(dp) :: r(ndmx), r2(ndmx), sqr(ndmx), dx INTEGER :: nbeta INTEGER :: lls(nwfsx) INTEGER :: ir, ns1, ns2, l1, l2, l3, irc, ir0 REAL(dp) :: auxpot(ndmx,0:2*lmaxx+2), auxrho(ndmx) ! ! set a few internal variables write (stdout,*) "check_multipole : lmaxx =",lmaxx mesh=pawset_%grid%mesh r(1:mesh)=pawset_%grid%r(1:mesh) r2(1:mesh)=pawset_%grid%r2(1:mesh) sqr(1:mesh)=pawset_%grid%sqr(1:mesh) dx=pawset_%grid%dx irc = pawset_%irc ! nbeta=pawset_%nwfc lls(1:nbeta)=pawset_%l(1:nbeta) ! do ns1=1,nbeta l1 = lls(ns1) do ns2=1,nbeta l2 = lls(ns2) auxpot(:,:) = 0.0_dp do l3 = max(l1-l2,l2-l1), l1+l2 auxrho(1:mesh) = & pawset_%aewfc(1:mesh,ns1) * pawset_%aewfc(1:mesh,ns2) - & pawset_%pswfc(1:mesh,ns1) * pawset_%pswfc(1:mesh,ns2) - & pawset_%augfun(1:mesh,ns1,ns2,l3) call hartree(l3,l1+l2+2,mesh,pawset_%grid,auxrho,auxpot(1,l3)) end do write (stdout,'(a,2i3,a,2i3)') " MULTIPOLO DI ",ns1,l1,":",ns2, l2 do ir=1,irc if (r(ir) < 1.0_dp) ir0 = ir end do do ir=ir0,irc+30, 3 write (stdout,'(10f8.4)') r(ir),(auxpot(ir,l3), l3=0,l1+l2) end do end do end do return END SUBROUTINE check_multipole ! !============================================================================ ! PRIVATE ROUTINES !!! !============================================================================ ! SUBROUTINE compute_charges (projsum_, chargeps_, charge1_, charge1ps_, & pawset_, nwfc_, l_, j_, nspin_, spin_, oc_, pswfc_ , iflag, unit_) USE io_global, ONLY : ionode IMPLICIT NONE REAL(dp), INTENT(OUT) :: projsum_(nwfsx,nwfsx,2) REAL(dp), INTENT(OUT) :: chargeps_(ndmx,2) REAL(dp), INTENT(OUT) :: charge1_(ndmx,2) REAL(dp), INTENT(OUT) :: charge1ps_(ndmx,2) TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER, INTENT(IN) :: nwfc_ INTEGER, INTENT(IN) :: l_(nwfsx) INTEGER, INTENT(IN) :: nspin_ INTEGER, INTENT(IN) :: spin_(nwfsx) REAL(dp), INTENT(IN) :: j_(nwfsx) REAL(dp), INTENT(IN) :: oc_(nwfsx) REAL(dp), INTENT(IN) :: pswfc_(ndmx,nwfsx) INTEGER, OPTIONAL :: unit_, iflag REAL(dp) :: augcharge(ndmx,2), chargetot INTEGER :: i, n, iflag0 iflag0=0 if (present(iflag)) iflag0=iflag CALL compute_sumwfc2(chargeps_,pawset_,nwfc_,pswfc_,oc_,spin_) CALL compute_projsum(projsum_,pawset_,nwfc_,l_,j_,spin_,pswfc_,oc_) ! WRITE (6200,'(20e20.10)') ((projsum_(ns,ns1,1),ns=1,ns1),ns1=1,pawset_%nwfc) CALL compute_onecenter_charge(charge1ps_,pawset_,projsum_,nspin_,"PS") CALL compute_onecenter_charge(charge1_ ,pawset_,projsum_,nspin_,"AE") ! add augmentation charges CALL compute_augcharge(augcharge,pawset_,projsum_,nspin_) if (present(unit_).and.ionode) then write(unit_,*) write(unit_,*) "#" do i=1,pawset_%grid%mesh write (unit_,'(4f12.8)') pawset_%grid%r(i), augcharge(i,1), chargeps_(i,1), charge1ps_(i,1) end do end if chargeps_ (1:pawset_%grid%mesh,1:nspin_) = chargeps_ (1:pawset_%grid%mesh,1:nspin_) & + augcharge(1:pawset_%grid%mesh,1:nspin_) charge1ps_(1:pawset_%grid%mesh,1:nspin_) = charge1ps_(1:pawset_%grid%mesh,1:nspin_) & + augcharge(1:pawset_%grid%mesh,1:nspin_) ! ! If there are unbounded scattering states in the pseudopotential generation, ! n1 and n~1 separately diverge. This makes the hartree and exchange and ! correlation energies separately diverging. The cancellation becomes ! very difficult numerically. Outside the sphere however the two charges ! should be equal and opposite and we set them to zero. ! Is this the right solution? ! do n=pawset_%irc+1,pawset_%grid%mesh chargetot=chargeps_(n,1) if (nspin_==2) chargetot=chargetot+chargeps_(n,2) if (chargetot<1.d-11.or.iflag0==1) then charge1_(n,1:nspin_)=0.0_DP charge1ps_(n,1:nspin_)=0.0_DP endif enddo ! do n=1,pawset_%grid%mesh ! write(6,'(4f20.15)') pawset_%grid%r(n), chargeps_(n,1), charge1_(n,1), ! charge1ps_(n,1) END SUBROUTINE compute_charges ! !============================================================================ ! ! Compute the one-center energy and effective potential: ! E = Eh[n_v] + Exc[n_v+n_c] - Int[veff*n_v], ! veff = vh[n_v] + v_xc[n_v+n_c], ! where n_v can be n~+n^ or n1 or n1~+n^ and n_c can be nc or n~c ! SUBROUTINE compute_onecenter_energy ( totenergy_, veff_, & pawset_, vcharge_, nlcc_, ccharge_, nspin_, iint, vloc, energies_ , unit_) USE funct, ONLY: dft_is_gradient, exc_t, vxc_t !igcx, igcc USE radial_grids, ONLY: hartree USE io_global, ONLY : stdout, ionode IMPLICIT NONE REAL(dp), INTENT(OUT) :: totenergy_ ! H+XC+DC REAL(dp), INTENT(OUT) :: veff_(ndmx,2) ! effective potential TYPE(paw_t), INTENT(IN) :: pawset_ ! the PAW dataset REAL(dp), INTENT(IN) :: vcharge_(ndmx,2) ! valence charge LOGICAL, INTENT(IN) :: nlcc_ ! non-linear core correction REAL(dp), INTENT(IN) :: ccharge_(ndmx) ! core charge INTEGER, INTENT(IN) :: nspin_ ! 1 for LDA, 2 for LSDA INTEGER, INTENT(IN) :: iint ! integrals up to iint REAL(dp), INTENT(IN), OPTIONAL :: vloc(ndmx) ! REAL(dp), INTENT(OUT), OPTIONAL :: energies_(5)! Etot,H,XC,DC terms INTEGER, OPTIONAL :: unit_ ! REAL(dp), PARAMETER :: rho_eq_0(ndmx) = ZERO ! ccharge=0 when nlcc=.f. ! REAL(dp) :: & eh, exc, edc, & ! hartree, xc and double counting energies eloc, & ! local energy rhovtot(ndmx), & ! total valence charge aux(ndmx), & ! auxiliary to compute integrals vh(ndmx), & ! hartree potential vxc(ndmx,2), & ! exchange-correlation potential (LDA+GGA) vgc(ndmx,2), & ! exchange-correlation potential (GGA only) egc(ndmx), & ! exchange correlation energy density (GGA only) rh(2), & ! valence charge at a given point without 4 pi r^2 rhc, & ! core charge at a given point without 4 pi r^2 vxcr(2) ! exchange-correlation potential at a given point REAL(dp) :: & ! compatibility with metaGGA - not yet used tau(ndmx) = ZERO, vtau(ndmx) = ZERO ! ! INTEGER :: i, is INTEGER :: lsd REAL(DP), EXTERNAL :: int_0_inf_dr #if defined __DEBUG_V_H_vs_SPHEROPOLE REAL(DP) :: dummy_charge,aux1(ndmx),aux2(ndmx),res1,res2 #endif ! ! Set up total valence charge rhovtot(1:pawset_%grid%mesh) = vcharge_(1:pawset_%grid%mesh,1) IF (nspin_==2) rhovtot(1:pawset_%grid%mesh) = rhovtot(1:pawset_%grid%mesh) + & vcharge_(1:pawset_%grid%mesh,2) ! ! Hartree CALL hartree(0,2,pawset_%grid%mesh,pawset_%grid,rhovtot,vh) if (PRESENT(unit_).and.ionode) then write (unit_,*) " " write (unit_,*) "#" do i=1,pawset_%grid%mesh write (unit_,'(3f12.7)') pawset_%grid%r(i),rhovtot(i),vh(i) end do end if #if defined __DEBUG_V_H_vs_SPHEROPOLE dummy_charge=int_0_inf_dr(rhovtot,pawset_%grid,pawset_%grid%mesh,2) aux1(1:pawset_%grid%mesh) = FPI*pawset_%grid%r2(1:pawset_%grid%mesh)*vh(1:pawset_%grid%mesh) - & FPI*dummy_charge * pawset_%grid%r(1:pawset_%grid%mesh) aux2(1:pawset_%grid%mesh) = rhovtot(1:pawset_%grid%mesh)*pawset_%grid%r2(1:pawset_%grid%mesh) res1 = int_0_inf_dr(aux1,pawset_%grid,pawset_%grid%mesh,1) res2 = int_0_inf_dr(aux2,pawset_%grid,pawset_%grid%mesh,4) WRITE (stdout,'(4(A,1e15.7))') ' INT rho', dummy_charge,' INT V_H', & res1, ' INT r^2*rho', res2, ' ERR:', (1.d0- res1/ (-res2 * (2.d0*PI/3.d0))) #endif vh(1:pawset_%grid%mesh) = e2 * vh(1:pawset_%grid%mesh) aux(1:pawset_%grid%mesh) = vh(1:pawset_%grid%mesh) * rhovtot(1:pawset_%grid%mesh) eh = HALF * int_0_inf_dr(aux,pawset_%grid,iint,2) ! ! Exhange-Correlation rh=(/ZERO,ZERO/) rhc=ZERO lsd=nspin_-1 DO i=1,pawset_%grid%mesh DO is=1,nspin_ rh(is) = vcharge_(i,is)/pawset_%grid%r2(i)/FPI ENDDO IF (nlcc_) rhc = ccharge_(i)/pawset_%grid%r2(i)/FPI CALL vxc_t(rh,rhc,lsd,vxcr) vxc(i,1:nspin_)=vxcr(1:nspin_) IF (nlcc_) THEN aux(i)=exc_t(rh,rhc,lsd) * (rhovtot(i)+ccharge_(i)) ELSE aux(i)=exc_t(rh,rhc,lsd) * rhovtot(i) END IF END DO IF (dft_is_gradient()) THEN IF (nlcc_) THEN CALL vxcgc(ndmx,pawset_%grid%mesh,nspin_,pawset_%grid%r,& pawset_%grid%r2,vcharge_,ccharge_,vgc,egc, & tau, vtau, 1) ELSE CALL vxcgc(ndmx,pawset_%grid%mesh,nspin_,pawset_%grid%r,& pawset_%grid%r2,vcharge_,rho_eq_0,vgc,egc, & tau, vtau, 1) END IF vxc(1:pawset_%grid%mesh,1:nspin_) = vxc(1:pawset_%grid%mesh,1:nspin_) + & vgc(1:pawset_%grid%mesh,1:nspin_) aux(1:pawset_%grid%mesh) = aux(1:pawset_%grid%mesh) + & egc(1:pawset_%grid%mesh) * pawset_%grid%r2(1:pawset_%grid%mesh) * FPI END IF exc = int_0_inf_dr(aux,pawset_%grid,iint,2) ! ! Double counting edc=ZERO DO is=1,nspin_ veff_(1:pawset_%grid%mesh,is)=vxc(1:pawset_%grid%mesh,is)+vh(1:pawset_%grid%mesh) aux(1:pawset_%grid%mesh)=veff_(1:pawset_%grid%mesh,is)*vcharge_(1:pawset_%grid%mesh,is) edc=edc+int_0_inf_dr(aux,pawset_%grid,iint,2) END DO ! eloc=ZERO ! IF (present(vloc)) THEN DO is=1,nspin_ aux(1:pawset_%grid%mesh)=vloc(1:pawset_%grid%mesh) & *vcharge_(1:pawset_%grid%mesh,is) eloc=eloc+int_0_inf_dr(aux,pawset_%grid,iint,2) ENDDO ENDIF ! ! Total totenergy_ = eh + exc - edc ! IF (PRESENT(energies_)) THEN energies_(1)=totenergy_ energies_(2)=eh energies_(3)=exc energies_(4)=edc energies_(5)=eloc END IF ! END SUBROUTINE compute_onecenter_energy ! !============================================================================ ! ! Compute NL 'D' coefficients = D^ + D1 - D1~ ! SUBROUTINE compute_nonlocal_coeff(ddd_, pawset_, nspin_, veffps_, veff1_, veff1ps_) IMPLICIT NONE REAL(dp), INTENT(OUT) :: ddd_(nwfsx,nwfsx,2) TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER, INTENT(IN) :: nspin_ REAL(dp), INTENT(IN) :: veffps_(ndmx,2) REAL(dp), INTENT(IN) :: veff1_(ndmx,2) REAL(dp), INTENT(IN) :: veff1ps_(ndmx,2) INTEGER :: is, ns, ns1 REAL(dp) :: aux(ndmx), dd REAL(DP), EXTERNAL :: int_0_inf_dr ! REAL(dp):: dddd(nwfsx,nwfsx,3) = 0.d0 ! ! D^ = Int Q*v~ ! D1-D1~ = kindiff + Int[ae*v1*ae - ps*v1~*ps - Q*v1~] ddd_(:,:,:)=ZERO DO is=1,nspin_ DO ns=1,pawset_%nwfc DO ns1=1,ns IF (pawset_%l(ns)==pawset_%l(ns1).and.& ABS(pawset_%jj(ns)-pawset_%jj(ns1))<1.d-8) THEN ! Int[Q*v~] aux(1:pawset_%grid%mesh) = & pawset_%augfun(1:pawset_%grid%mesh,ns,ns1,0) * & veffps_(1:pawset_%grid%mesh,is) dd = int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! dddd(ns,ns1,1) = int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! Int[ae*v1*ae] aux(1:pawset_%grid%mesh) = & pawset_%aewfc(1:pawset_%grid%mesh,ns ) * & pawset_%aewfc(1:pawset_%grid%mesh,ns1) * & veff1_(1:pawset_%grid%mesh,is) IF (pawset_%rel==2) & aux(1:pawset_%irc) = aux(1:pawset_%irc) + & pawset_%aewfc_rel(1:pawset_%irc,ns ) * & pawset_%aewfc_rel(1:pawset_%irc,ns1) * & veff1_(1:pawset_%irc,is) dd = dd + & int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! dddd(ns,ns1,2) = int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! Int[ps*v1~*ps + aufun*v1~] aux(1:pawset_%grid%mesh) = & ( pawset_%pswfc(1:pawset_%grid%mesh,ns ) * & pawset_%pswfc(1:pawset_%grid%mesh,ns1) + & pawset_%augfun(1:pawset_%grid%mesh,ns,ns1,0) ) * & veff1ps_(1:pawset_%grid%mesh,is) dd = dd - & int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! dddd(ns,ns1,3) = int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! collect ddd_(ns,ns1,is) = pawset_%kdiff(ns,ns1) + dd ddd_(ns1,ns,is) = ddd_(ns,ns1,is) END IF END DO END DO END DO ! write(*,*) 'deeq', pawset_%irc ! write(*,'(4f13.8)') dddd(1:4,1:4,1) ! write(*,*) 'ddd ae' ! write(*,'(4f13.8)') dddd(1:4,1:4,2) ! write(*,*) 'ddd ps' ! write(*,'(4f13.8)') dddd(1:4,1:4,3) END SUBROUTINE compute_nonlocal_coeff ! !============================================================================ ! ! 'D_ion' coefficients = D1 - D1~ ! SUBROUTINE compute_nonlocal_coeff_ion(ddd_, pawset_) IMPLICIT NONE REAL(dp), INTENT(OUT) :: ddd_(nwfsx,nwfsx) TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER :: ns, ns1 REAL(dp) :: aux(ndmx), dd REAL(DP), EXTERNAL :: int_0_inf_dr ! ! D^ = Int Q*v~ ! D1-D1~ = kindiff + Int[ae*v1*ae - ps*v1~*ps - Q*v1~] ! write(666,"(4f12.6)") (pawset_%grid%r(ns), veffps_(ns,1), veff1_(ns,1), veff1ps_(ns,1), ns=1,pawset_%grid%mesh) ! write(667,"(4f12.6)") (pawset_%grid%r(ns), veffps_(ns,2), veff1_(ns,2), veff1ps_(ns,2), ns=1,pawset_%grid%mesh) ddd_(:,:)=ZERO DO ns=1,pawset_%nwfc DO ns1=1,ns IF (pawset_%l(ns)==pawset_%l(ns1).and. & ABS(pawset_%jj(ns)-pawset_%jj(ns1))<1.d-8 ) THEN ! Int[ae*v1*ae] aux(1:pawset_%grid%mesh) = & pawset_%aewfc(1:pawset_%grid%mesh,ns ) * & pawset_%aewfc(1:pawset_%grid%mesh,ns1) * & pawset_%aeloc(1:pawset_%grid%mesh) IF (pawset_%rel==2) & aux(1:pawset_%irc) = aux(1:pawset_%irc) + & pawset_%aewfc_rel(1:pawset_%irc,ns ) * & pawset_%aewfc_rel(1:pawset_%irc,ns1) * & pawset_%aeloc(1:pawset_%irc) dd = int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! Int[ps*v1~*ps + Q*v1~] aux(1:pawset_%grid%mesh) = & ( pawset_%pswfc(1:pawset_%grid%mesh,ns ) * & pawset_%pswfc(1:pawset_%grid%mesh,ns1) + & pawset_%augfun(1:pawset_%grid%mesh,ns,ns1,0) ) * & pawset_%psloc(1:pawset_%grid%mesh) dd = dd - & int_0_inf_dr(aux,pawset_%grid,pawset_%irc,(pawset_%l(ns)+1)*2) ! ddd_(ns,ns1) = pawset_%kdiff(ns,ns1) + dd ddd_(ns1,ns)=ddd_(ns,ns1) END IF END DO END DO END SUBROUTINE compute_nonlocal_coeff_ion ! !============================================================================ ! ! Write PAW dataset wfc and potentials on files ! SUBROUTINE human_write_paw(pawset_) USE io_global, ONLY : ionode IMPLICIT NONE TYPE(paw_t), INTENT(In) :: pawset_ INTEGER :: n,ns IF (.not.ionode) return DO ns=1,pawset_%nwfc WRITE (5000+ns,'(A)') "# r AEwfc PSwfc projector" DO n=1,pawset_%grid%mesh WRITE (5000+ns,'(4f20.12)') pawset_%grid%r(n), pawset_%aewfc(n,ns), pawset_%pswfc(n,ns),pawset_%proj(n,ns) END DO END DO ! WRITE (6000,'(A)') "# r AEpot PSpot" DO n=1,pawset_%grid%mesh WRITE (6000,'(3f20.8)') pawset_%grid%r(n), pawset_%aeloc(n), pawset_%psloc(n) END DO END SUBROUTINE human_write_paw ! !============================================================================ ! LOWER-LEVEL ROUTINES !!! !============================================================================ ! ! Compute Sum_i oc_i * wfc_i^2 ! SUBROUTINE compute_sumwfc2(charge_, pawset_, nwfc_, wfc_, oc_, spin_) IMPLICIT NONE REAL(dp), INTENT(OUT) :: charge_(ndmx,2) TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER, INTENT(IN) :: nwfc_ REAL(dp), INTENT(IN) :: wfc_(ndmx,nwfsx) REAL(dp), INTENT(IN) :: oc_(nwfsx) INTEGER, INTENT(IN) :: spin_(nwfsx) INTEGER :: nf charge_(1:pawset_%grid%mesh,:)=ZERO DO nf=1,nwfc_ IF (oc_(nf)>ZERO) charge_(1:pawset_%grid%mesh,spin_(nf)) = & charge_(1:pawset_%grid%mesh,spin_(nf)) + oc_(nf) * & wfc_(1:pawset_%grid%mesh,nf) * wfc_(1:pawset_%grid%mesh,nf) END DO END SUBROUTINE compute_sumwfc2 ! !============================================================================ ! ! Compute Sum_n oc_n ! SUBROUTINE compute_projsum (projsum_, pawset_, nwfc_, l_, j_, spin_, pswfc_, oc_) REAL(dp), INTENT(OUT) :: projsum_(nwfsx,nwfsx,2) TYPE(paw_t), INTENT(IN) :: pawset_ INTEGER, INTENT(IN) :: nwfc_ INTEGER, INTENT(IN) :: l_(nwfsx) INTEGER, INTENT(IN) :: spin_(nwfsx) REAL(dp), INTENT(IN) :: j_(nwfsx) REAL(dp), INTENT(IN) :: pswfc_(ndmx,nwfsx) REAL(dp), INTENT(IN) :: oc_(nwfsx) REAL(dp) :: proj_dot_wfc(nwfsx,nwfsx), aux(ndmx) INTEGER :: ns, ns1, nf, nr, is, nst REAL(DP), EXTERNAL :: int_0_inf_dr ! Compute DO ns=1,pawset_%nwfc DO nf=1,nwfc_ IF (pawset_%l(ns)==l_(nf).AND.pawset_%jj(ns)==j_(nf)) THEN DO nr=1,pawset_%grid%mesh aux(nr)=pawset_%proj(nr,ns)*pswfc_(nr,nf) END DO nst=(l_(nf)+1)*2 proj_dot_wfc(ns,nf)=int_0_inf_dr(aux,pawset_%grid,pawset_%ikk(ns),nst) ELSE proj_dot_wfc(ns,nf)=ZERO END IF END DO END DO ! Do the sum over the wavefunctions projsum_(:,:,:)=ZERO DO ns=1,pawset_%nwfc DO ns1=1,ns DO nf=1,nwfc_ is=spin_(nf) IF (oc_(nf)>ZERO) THEN projsum_(ns,ns1,is) = projsum_(ns,ns1,is) + oc_(nf) * & proj_dot_wfc(ns,nf) * proj_dot_wfc(ns1,nf) END IF END DO projsum_(ns1,ns,:)=projsum_(ns,ns1,:) END DO END DO END SUBROUTINE compute_projsum ! !============================================================================ ! ! ! Compute augmentation charge as Sum_ij W_ij * Q_ij ! SUBROUTINE compute_augcharge(augcharge_, pawset_, projsum_, nspin_) IMPLICIT NONE REAL(dp), INTENT(OUT) :: augcharge_(ndmx,2) TYPE(paw_t), INTENT(IN) :: pawset_ REAL(dp), INTENT(IN) :: projsum_(nwfsx,nwfsx,2) INTEGER, INTENT(IN) :: nspin_ INTEGER :: ns, ns1, is REAL(dp) :: factor augcharge_=ZERO DO is=1,nspin_ DO ns=1,pawset_%nwfc DO ns1=1,ns ! multiply by TWO off-diagonal terms factor=TWO IF (ns1==ns) factor=ONE ! ! NB: in a spherically averaged system only the l=0 component ! of the augmentation functions is present ! augcharge_(1:pawset_%grid%mesh,is) = augcharge_(1:pawset_%grid%mesh,is) + & factor * projsum_(ns,ns1,is) * & pawset_%augfun(1:pawset_%grid%mesh,ns,ns1,0) END DO END DO END DO END SUBROUTINE compute_augcharge ! !============================================================================ ! ! Compute n1 and n1~, as Sum_ij W_ij wfc_i(r)*wfc_j(r) ! SUBROUTINE compute_onecenter_charge(charge1_, pawset_, projsum_, nspin_, which_wfc) IMPLICIT NONE REAL(dp), INTENT(OUT) :: charge1_(ndmx,2) TYPE(paw_t), INTENT(IN) :: pawset_ REAL(dp), INTENT(IN) :: projsum_(nwfsx,nwfsx,2) INTEGER, INTENT(IN) :: nspin_ CHARACTER(LEN=2),INTENT(IN) :: which_wfc INTEGER :: ns, ns1, is REAL(dp) :: factor charge1_=ZERO DO is=1,nspin_ DO ns=1,pawset_%nwfc DO ns1=1,ns ! multiply times TWO off-diagonal terms IF (ns1==ns) THEN factor=ONE ELSE factor=TWO END IF SELECT CASE (which_wfc) CASE ("AE") charge1_(1:pawset_%grid%mesh,is) = charge1_(1:pawset_%grid%mesh,is) + factor * & projsum_(ns,ns1,is) * pawset_%aewfc(1:pawset_%grid%mesh,ns) * & pawset_%aewfc(1:pawset_%grid%mesh,ns1) IF (pawset_%rel==2) & charge1_(1:pawset_%irc,is) = charge1_(1:pawset_%irc,is) + factor * & projsum_(ns,ns1,is) * pawset_%aewfc_rel(1:pawset_%irc,ns) * & pawset_%aewfc_rel(1:pawset_%irc,ns1) CASE ("PS") charge1_(1:pawset_%grid%mesh,is) = charge1_(1:pawset_%grid%mesh,is) + factor * & projsum_(ns,ns1,is) * pawset_%pswfc(1:pawset_%grid%mesh,ns) * & pawset_%pswfc(1:pawset_%grid%mesh,ns1) CASE DEFAULT call errore ('compute_onecenter_charge','specify AE or PS wavefunctions',1) END SELECT END DO END DO END DO END SUBROUTINE compute_onecenter_charge ! !-------------------------------------------------------------------------- SUBROUTINE find_bes_qi(qc,rmatch,lam,ncn,iok) !-------------------------------------------------------------------------- ! ! This routine finds two values of q such that the ! functions f_l have a derivative equal to 0 at rmatch ! IMPLICIT NONE INTEGER, INTENT(IN) :: & lam, & ! input: the angular momentum ncn ! input: the number of qi to compute INTEGER, INTENT(INOUT) :: & iok ! output: if 0 the calculation in this routine is ok REAL (dp), INTENT(OUT) :: & qc(ncn) ! output: the values of qi REAL (dp), INTENT(IN) :: rmatch REAL (dp) :: & zeroderjl (2,7) ! first two zeros of the first derivative of ! spherical Bessel function j_l for l = 0,...,6 INTEGER :: & nc ! counter on the q found data zeroderjl / 0.0_dp, 4.4934094579614_dp, & 2.0815759780862_dp, 5.9403699890844_dp, & 3.3420936578747_dp, 7.2899322987026_dp, & 4.5140996477983_dp, 8.5837549433127_dp, & 5.6467036213923_dp, 9.8404460168549_dp, & 6.7564563311363_dp, 11.0702068269176_dp, & 7.8510776799611_dp, 12.2793339053177_dp / iok=0 IF (ncn.gt.2) & CALL errore('find_aug_qi','ncn is too large',1) IF (lam.gt.6) & CALL errore('find_aug_qi','l not programmed',1) ! ! fix deltaq and the maximum step number ! DO nc = 1, ncn ! qc(nc) = zeroderjl (nc, lam + 1) / rmatch ! ENDDO RETURN END SUBROUTINE find_bes_qi ! !============================================================================ ! END MODULE atomic_paw atomic/src/vext.f900000644000077300007730000000054612341332535014725 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! function vext(r) use kinds, only : DP implicit none real(DP) :: vext,r vext=0.0_dp return end function vext atomic/src/elsdps_paw.f900000644000077300007730000000562712341332535016105 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine elsdps_paw( ) !--------------------------------------------------------------- ! ! total paw energy in the local-spin-density scheme ! use kinds, only: DP use constants, only: fpi use radial_grids, only : ndmx use ld1_parameters, only : nwfsx use ld1inc, only : nlcc, grid, nspin, rhoc, lsd, & encl, ehrt, ecxc, evxt, ekin, ecc, epseu, & nwfts, enlts, octs, paw_energy use funct, only : dft_is_gradient, exc_t implicit none real(DP) :: & int_0_inf_dr, & ! the integral function rh0(2), & ! the charge in a given point rhc, & ! core charge in a given point edcts ! auxiliary energy real(DP),allocatable :: & vgc(:,:), & ! the gga potential egc(:), & ! the gga energy rho_aux(:,:), & ! auxiliary space exccc(:) ! the exchange and correlation energy of the core REAL(dp) :: & ! compatibility with metaGGA - not yet used tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp integer :: & i,ns,ierr ! ! If there is NLCC we calculate here also the exchange and correlation ! energy of the pseudo core charge. ! This quantity is printed but not added to the total energy ! ecc=0.0_DP if (nlcc) then allocate(exccc(ndmx), stat=ierr) exccc=0.0_DP rh0(1)=0.0_DP rh0(2)=0.0_DP do i=1,grid%mesh rhc= rhoc(i)/grid%r2(i)/fpi exccc(i) = exc_t(rh0,rhc,lsd)*rhoc(i) enddo if (dft_is_gradient()) then allocate(rho_aux(ndmx,2), stat=ierr) allocate(vgc(ndmx,2),stat=ierr) allocate(egc(ndmx),stat=ierr) vgc=0.0_DP egc=0.0_DP rho_aux=0.0_DP call vxcgc ( ndmx, grid%mesh, nspin, grid%r, grid%r2, rho_aux, & rhoc, vgc, egc, tau, vtau, 1) do i=1,grid%mesh exccc(i) = exccc(i) + egc(i)*fpi*grid%r2(i) enddo deallocate(egc) deallocate(vgc) deallocate(rho_aux) endif ecc= int_0_inf_dr(exccc,grid,grid%mesh,2) deallocate(exccc) endif ! ! Add the three contributions for each energy ! encl= paw_energy(5,1)+paw_energy(5,2)-paw_energy(5,3) ehrt= paw_energy(2,1)+paw_energy(2,2)-paw_energy(2,3) ecxc= paw_energy(3,1)+paw_energy(3,2)-paw_energy(3,3) edcts= paw_energy(4,1)+paw_energy(4,2)-paw_energy(4,3) ! ! The nonlocal pseudopotential energy is not computed. ! epseu=0.0_DP ! ! Now compute the kinetic energy ! ekin = -encl-edcts do ns=1,nwfts if (octs(ns) > 0.0_DP) then ekin=ekin+octs(ns)*enlts(ns) endif end do return end subroutine elsdps_paw atomic/src/dfx_new.f900000644000077300007730000001706112341332535015371 0ustar giannozzgiannozz!--------------------------------------------------------------------- subroutine dfx_new(dchi0, vx) !--------------------------------------------------------------------- #undef DEBUG use constants, only: pi use kinds, only: DP use ld1_parameters, only : nwfx use ld1inc, only: nwf, nspin, oc, rho, psi, isw, grid use radial_grids, only: ndmx, hartree implicit none ! ! I/O variables ! real(DP) :: dchi0(ndmx,nwfx), vx(ndmx,2) ! ! local variables ! integer, parameter :: niterx = 12 ! 6, 12, 24 real(DP) :: drho0(ndmx,2),appchim1(ndmx,2), vslater(ndmx,2) real(DP) :: int_0_inf_dr real(DP) :: vvx(ndmx,2,niterx),drhox(ndmx,2,niterx), dvh(ndmx,2,niterx), & dvh0(ndmx,2), aux(ndmx), drho1(ndmx,2), dvh1(ndmx,2) real(DP) :: a(niterx,niterx), inva(niterx,niterx), & b1(niterx), b2(niterx), c, c1, work(niterx), x(niterx), uno integer :: iwork(niterx), info, iterx integer :: i, j, jter, k, nu, is real(DP) :: third, fac, capel logical :: first = .true. save first !-set the left hand side of the equation call drho0ofvx(drho0,dchi0) do is=1,nspin call hartree(0,2,grid%mesh,grid,drho0(1,is),dvh0(1,is)) end do aux(1:grid%mesh) = drho0(1:grid%mesh,1)*dvh0(1:grid%mesh,1) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drho0(1:grid%mesh,2)*dvh0(1:grid%mesh,2) ) c = int_0_inf_dr(aux,grid,grid%mesh,2) if (first) then ! first = .false. !-slater exchange potential do is=1,nspin vslater(1:grid%mesh,is) = 0.d0 do nu=1,nwf if (isw(nu) == is) vslater(1:grid%mesh,is) = vslater(1:grid%mesh,is) + & oc(nu)*psi(1:grid%mesh,1,nu)*dchi0(1:grid%mesh,nu) end do vslater(1:grid%mesh,is) = vslater(1:grid%mesh,is) / rho(1:grid%mesh,is) ! write (*,*) vslater(1:grid%mesh,is) end do else vslater(1:grid%mesh,1:nspin) = vx(1:grid%mesh,1:nspin) end if !- is a reasonable starting guess call drhoofv(drho1,vslater) drho1(1:grid%mesh,1:nspin) = drho1(1:grid%mesh,1:nspin) - drho0(1:grid%mesh,1:nspin) do is=1,nspin call hartree(0,2,grid%mesh,grid,drho1(1,is),dvh1(1,is)) end do aux(1:grid%mesh) = drho1(1:grid%mesh,1) * dvh1(1:grid%mesh,1) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drho1(1:grid%mesh,2) * dvh1(1:grid%mesh,2) ) c1 = int_0_inf_dr(aux,grid,grid%mesh,2) #ifdef DEBUG write (*,'(a,2f16.10)') "C, C1 ", c, c1 #endif !- simple Thomas-Fermi approximation to \chi^-1 third = 1.0d0/3.0d0 fac = -(0.75d0*pi)**(2.0d0/3.0d0) do is =1, nspin appchim1(1:grid%mesh,is) = fac/(grid%r(1:grid%mesh)* & (nspin*rho(1:grid%mesh,is)*grid%r(1:grid%mesh))**third) end do drhox(1:grid%mesh,1:nspin,1) = drho1(1:grid%mesh,1:nspin) if (c1 < 1.d-12 ) then vx(1:grid%mesh,1:nspin) = vslater(1:grid%mesh,1:nspin) return end if !- ITERATE ! do iterx =1,niterx !- set a new normalized correction vector vvx = chim1*drho/norm vvx(1:grid%mesh,1:nspin,iterx) = appchim1(1:grid%mesh,1:nspin) * & drhox(1:grid%mesh,1:nspin,iterx) do is=1,nspin call hartree(0,2,grid%mesh,grid,vvx(1,is,iterx),dvh(1,is,iterx)) end do aux(1:grid%mesh) =vvx(1:grid%mesh,1,iterx) * dvh(1:grid%mesh,1,iterx) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & vvx(1:grid%mesh,2,iterx) * dvh(1:grid%mesh,2,iterx) ) capel = int_0_inf_dr(aux,grid,grid%mesh,2) #ifdef DEBUG write (*,*) "norm ", capel #endif if (capel >0) then capel = 1.d0/sqrt(capel) vvx(1:grid%mesh,1:nspin,iterx) = vvx(1:grid%mesh,1:nspin,iterx) * capel end if !- compute the corresponding drho call drhoofv(drhox(1,1,iterx),vvx(1,1,iterx) ) do is =1,nspin call hartree(0,2,grid%mesh,grid,drhox(1,is,iterx),dvh(1,is,iterx)) end do aux(1:grid%mesh) = drhox(1:grid%mesh,1,iterx) * dvh1(1:grid%mesh,1) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drhox(1:grid%mesh,2,iterx) * dvh1(1:grid%mesh,2) ) b1(iterx) = int_0_inf_dr(aux,grid,grid%mesh,2) aux(1:grid%mesh) = drho1(1:grid%mesh,1) * dvh(1:grid%mesh,1,iterx) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drho1(1:grid%mesh,2) * dvh(1:grid%mesh,2,iterx) ) b2(iterx) = int_0_inf_dr(aux,grid,grid%mesh,2) do jter =1,iterx aux(1:grid%mesh) = drhox(1:grid%mesh,1,iterx) * dvh(1:grid%mesh,1,jter) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drhox(1:grid%mesh,2,iterx)*dvh(1:grid%mesh,2,jter) ) a(iterx,jter) = int_0_inf_dr(aux,grid,grid%mesh,2) aux(1:grid%mesh) = drhox(1:grid%mesh,1,jter) * dvh(1:grid%mesh,1,iterx) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drhox(1:grid%mesh,2,jter)*dvh(1:grid%mesh,2,iterx) ) a(jter,iterx) = int_0_inf_dr(aux,grid,grid%mesh,2) end do capel = 0.d0 do i=1,iterx do j=1,iterx capel = capel + abs(a(i,j)-a(j,i)) a(i,j) = 0.5d0*(a(i,j)+a(j,i)) a(j,i) = a(i,j) end do end do #ifdef DEBUG write (*,'(a,12f16.10)') "CAPEL a ", capel #endif inva = a CALL DSYTRF('U', iterx, inva, niterx, iwork, work, niterx,info) if (info.ne.0) stop 'factorization' CALL DSYTRI( 'U', iterx, inva, niterx, iwork, work, info ) if (info.ne.0) stop 'DSYTRI' forall ( i=1:iterx, j=1:iterx, j>i ) inva(j,i) = inva(i,j) ! write (*,*) "INVA " ! write (*,'(12f16.10)') inva capel = 0.d0 do i=1,iterx do j=1,iterx uno = 0.d0 do k=1,iterx uno = uno + a(i,k)*inva(k,j) end do if (i.eq.j) uno = uno - 1.d0 capel = capel + abs(uno) end do end do #ifdef DEBUG write (*,'(a,12f16.10)') "CAPEL uno", capel #endif x = 0.d0 capel = c1 do i=1,iterx do j=1,iterx x(i) = x(i) - inva(i,j) * 0.5d0*(b1(j)+b2(j)) end do capel = capel + x(i) * (b1(i)+b2(i)) do j =1,i capel = capel + x(i)*a(i,j)*x(j) end do do j =1,i-1 capel = capel + x(i)*a(j,i)*x(j) end do end do ! write (*,'(a,12f16.10)') "X ", x #ifdef DEBUG write (*,*) "capel ", capel #endif vx(1:grid%mesh,1:nspin) = vslater(1:grid%mesh,1:nspin) do j=1,iterx vx(1:grid%mesh,1:nspin) = vx(1:grid%mesh,1:nspin) + x(j) * vvx(1:grid%mesh,1:nspin,j) end do if (iterx.eq.niterx) return call drhoofv(drhox(1,1,iterx+1), vx ) drhox(1:grid%mesh,1:nspin,iterx+1) = drhox(1:grid%mesh,1:nspin,iterx+1) - & drho0(1:grid%mesh,1:nspin) do is=1,nspin call hartree(0,2,grid%mesh,grid,drhox(1,1,iterx+1),dvh(1,1,iterx+1)) end do aux(1:grid%mesh) = drhox(1:grid%mesh,1,iterx+1)*dvh(1:grid%mesh,1,iterx+1) if (nspin==2) aux(1:grid%mesh) = 2.d0 * ( aux(1:grid%mesh) + & drhox(1:grid%mesh,1,iterx+1)*dvh(1:grid%mesh,1,iterx+1)) capel = int_0_inf_dr(aux,grid,grid%mesh,2) #ifdef DEBUG write (*,*) "capel-check ", capel #endif ! end do ! return end subroutine dfx_new atomic/src/esic.f900000644000077300007730000000275012341332535014661 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine esic !--------------------------------------------------------------- ! use kinds, only: dp use radial_grids, only: ndmx use ld1inc, only: grid, etot, ehrt, ecxc, ekin, rel, dhrsic, dxcsic, & nwf, ll, oc, psi implicit none ! output ! local integer:: n, i real(DP) :: int_0_inf_dr,deksic real(DP) :: work1(ndmx),v(ndmx),vsic(ndmx) external int_0_inf_dr ! deksic = 0.0_DP dhrsic = 0.0_DP dxcsic = 0.0_DP do n=1,nwf call sic_correction(n,v,vsic,work1) if (rel.eq.2) then do i=1,grid%mesh v(i)=v(i)*(psi(i,1,n)**2+psi(i,2,n)**2) vsic(i)=vsic(i)*(psi(i,1,n)**2+psi(i,2,n)**2) end do else do i=1,grid%mesh v(i)=v(i)*psi(i,1,n)**2 vsic(i)=vsic(i)*psi(i,1,n)**2 enddo endif deksic = deksic + & & oc(n)*int_0_inf_dr(vsic,grid,grid%mesh,2*(ll(n)+1)) dhrsic = dhrsic - 0.5_DP*oc(n)*int_0_inf_dr(v ,grid,grid%mesh,2) dxcsic = dxcsic - oc(n)*int_0_inf_dr(work1,grid,grid%mesh,2) enddo ! ekin=ekin+deksic ehrt=ehrt ecxc=ecxc+dxcsic+dhrsic etot=etot+dhrsic+dxcsic+deksic ! return end subroutine esic atomic/src/drho0ofvx.f900000644000077300007730000000212512341332535015651 0ustar giannozzgiannozz! !--------------------------------------------------------------- subroutine drho0ofvx(drho,dchi0) !--------------------------------------------------------------- use constants, only: e2 use kinds, only: DP use ld1_parameters, only : nwfx use ld1inc, only: nwf, zed, oc, psi, ll, enl, vpot, isw, grid use radial_grids, only: ndmx implicit none ! ! I/O variables ! real(DP) :: drho(ndmx,2), dchi0(ndmx,nwfx) ! local variables real(DP) :: dvy(ndmx), dchi(ndmx), int_0_inf_dr,wrk(ndmx) real(DP) :: ze2, fac, ocs integer :: i, nu, is ze2 = - zed * e2 drho = 0.d0 do nu=1,nwf do i=1,grid%mesh dvy(i)=dchi0(i,nu) wrk(i)=dvy(i)*psi(i,1,nu) end do fac=int_0_inf_dr(wrk,grid,grid%mesh,2*ll(nu)+2) do i=1,grid%mesh dvy(i) = dvy(i) - fac*psi(i,1,nu) end do is = isw(nu) call green(dchi,ll(nu),enl(nu),dvy,psi(1,1,nu),vpot(1,is),ze2) do i=1,grid%mesh drho(i,is)=drho(i,is) + 2.0d0*oc(nu)*psi(i,1,nu)*dchi(i) end do end do ! return end subroutine drho0ofvx atomic/src/normalize.f900000644000077300007730000000435412341332535015740 0ustar giannozzgiannozz ! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine normalize(phi,l,j,ns) !--------------------------------------------------------------- ! ! normalize the US wavefunction so that =1 ! use kinds, only : dp use ld1_parameters, only : nwfsx use radial_grids, only : ndmx use io_global, only : stdout use ld1inc, only: grid, qq, betas, ikk, lls, jjs, nbeta, pseudotype implicit none real(DP) :: & phi(ndmx), & ! function to normalize j ! total angular momentum integer :: & l, & ! orbital angular momentum ns ! state index integer :: & n,n1,n2, & ! counters on beta and mesh function nst,ikl ! counter on wavefunctions real(DP) :: & work(nwfsx), & ! auxiliary variable for becp work1, & ! the norm int_0_inf_dr,& ! integration function gi(ndmx) ! used to compute the integrals if (pseudotype.ne.3) return ! ! if US pseudopotential compute the augmentation part ! nst=(l+1)*2 do n1=1,nbeta if (l.eq.lls(n1).and.abs(j-jjs(n1)).lt.1.e-7_dp) then ikl=ikk(n1) do n=1,ikl gi(n)=betas(n,n1)*phi(n) enddo work(n1)=int_0_inf_dr(gi,grid,ikl,nst) else work(n1)=0.0_dp endif enddo do n=1,grid%mesh gi(n)=phi(n)*phi(n) enddo work1=int_0_inf_dr(gi,grid,grid%mesh,nst) ! ! and adding to the charge density ! do n1=1,nbeta do n2=1,nbeta work1=work1+qq(n1,n2)*work(n1)*work(n2) enddo enddo if (abs(work1) < 1e-10_dp) then !call infomsg('normalize','zero norm: not a true US PP ?') write(stdout,'(7x,a,i3,a,i3,a,f3.1,a)') & 'Zero norm: self consistency problem; state:',ns,' (l=' ,l,', j=',j,')' work1=1.0_dp else if (work1 <= -1e-10_dp) then call errore('normalize','negative norm?',ns) end if work1=sqrt(work1) do n=1,grid%mesh phi(n)=phi(n)/work1 enddo return end subroutine normalize atomic/src/lschps.f900000644000077300007730000004744712341332535015246 0ustar giannozzgiannozz! ! Copyright (C) 2004-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE lschps (mode, z, eps, grid, nin, n, l, e, v, u, nstop) ! ! integrates radial pauli-type scalar-relativistic equation ! on a logarithmic grid ! modified routine to be used in finding norm-conserving ! pseudopotential ! ! on input: ! mode = 1 find energy and wavefunction of bound states, ! scalar-relativistic (all-electron) ! mode = 2 find energy and wavefunction of bound state, ! nonrelativistic (pseudopotentials) ! mode = 3 fixed-energy calculation, for logarithmic derivatives ! mode = 4 find energy which produces a specified logarithmic ! derivative (nonrelativistic, pseudopotentials) ! mode = 5 is for pseudopotential to produce wavefunction beyond ! radius used for pseudopotential construction ! z = atomic number ! eps = convergence factor: eiganvalue is considered converged if ! the correction to eigenvalue is smaller in magnitude than ! eps times the magnitude of the current guess ! grid = structure containing radial grid information ! l, n = main and angular quantum numbers ! e = starting estimate of the energy (mode=1,2) ! fixed energy at which the wavefctn is calculated (mode=3,4) ! v(i) = self-consistent potential ! nin = integration up to r(nin) (mode=3,4,5) ! ! on output: ! e = final energy (mode=1,2) ! u(i) = radial wavefunction (defined as the radial part of the wavefct ! multiplied by r) ! nstop= 0 if regular termination, 1 otherwise ! nin = last grid point for which the wavefct is calculated (mode=1,2) ! USE kinds, ONLY : DP USE radial_grids, ONLY: radial_grid_type USE ld1inc, ONLY : cau_fact IMPLICIT NONE ! ! I/O variables ! INTEGER, INTENT (in) :: mode, n, l real(DP), INTENT(in) :: z, eps TYPE (radial_grid_type), INTENT(in) :: grid real(DP), INTENT(in) :: v(grid%mesh) INTEGER, INTENT(inout) :: nin real(DP), INTENT(inout) :: e INTEGER, INTENT(out) :: nstop real (DP), INTENT(out) :: u(grid%mesh) ! ! local variables ! INTEGER, PARAMETER :: maxter=60 real(DP), EXTERNAL:: aei, aeo, aii, aio ! arrays used as work space real(DP),ALLOCATABLE :: up(:),upp(:),cf(:),dv(:),fr(:),frp(:) real(DP):: al, als, cn real(DP):: de, emax, emin real(DP):: fss, gamma, ro, sc real(DP):: sls, sn, uld, uout, upin, upout real(DP):: xkap INTEGER:: i, it, mmax, n_it, node, mch, ierr ! ! nstop=0 al = grid%dx mmax = grid%mesh ALLOCATE(up(mmax), stat=ierr) ALLOCATE(upp(mmax), stat=ierr) ALLOCATE(cf(mmax), stat=ierr) ALLOCATE(dv(mmax), stat=ierr) ALLOCATE(fr(mmax), stat=ierr) ALLOCATE(frp(mmax), stat=ierr) uld=0.0_dp ! ! IF(mode == 1 .or. mode == 3) THEN ! relativistic calculation ! fss=(1.0_dp/137.036_dp)**2 fss=(1.0_dp/cau_fact)**2 IF(l == 0) THEN gamma=sqrt(1.0_dp-fss*z**2) ELSE gamma=(l*sqrt(l**2-fss*z**2) + & (l+1)*sqrt((l+1)**2-fss*z**2))/(2*l+1) ENDIF ELSE ! non-relativistic calculation fss=1.0e-20_dp gamma=l+1 ENDIF ! sls=l*(l+1) ! ! emin, emax = estimated bounds for e ! IF(mode == 1 .or. mode == 2) THEN emax=v(mmax)+sls/grid%r(mmax)**2 emin=0.0_dp DO i=1,mmax emin=min(emin,v(i)+sls/grid%r(i)**2) ENDDO IF(e > emax) e=1.25_dp*emax IF(e < emin) e=0.75_dp*emin IF(e > emax) e=0.5_dp*(emax+emin) ELSEIF(mode == 4) THEN emax=e + 10.0_dp emin=e - 10.0_dp ENDIF ! DO i=1,4 u(i)=0.0_dp up(i)=0.0_dp upp(i)=0.0_dp ENDDO als=al**2 ! ! calculate dv/dr for darwin correction ! CALL derv (mmax, al, grid%r, v, dv ) ! ! starting of loop on energy for bound state ! DO n_it = 1, maxter ! ! coefficient array for u in differential eq. DO i=1,mmax cf(i)=als*(sls + (v(i)-e)*grid%r(i)**2) ENDDO ! ! find classical turning point for matching ! IF(mode == 1 .or. mode == 2) THEN DO i=mmax,2,-1 IF(cf(i-1) <= 0.0_dp .and. cf(i) > 0.0_dp) THEN mch=i GOTO 40 ENDIF ENDDO !PRINT '('' warning: wfc '',2i2,'' no turning point'')', n, l e=0.0_dp DO i=1,mmax u (i)=0.0_dp ENDDO nstop=1 GOTO 999 ELSE mch=nin ENDIF 40 CONTINUE ! relativistic coefficient arrays for u (fr) and up (frp). DO i=1,mmax fr(i)=als*(grid%r(i)**2)*0.25_dp*(-fss*(v(i)-e)**2 + & fss*dv(i)/ (grid%r(i)*(1.0_dp+0.25_dp*fss*(e-v(i))))) frp(i)=-al*grid%r(i)*0.25_dp*fss*dv(i)/(1.0_dp+0.25_dp*fss*(e-v(i))) ENDDO ! ! start wavefunction with series ! DO i=1,4 u(i)=grid%r(i)**gamma up(i)=al*gamma*grid%r(i)**gamma upp(i)=(al+frp(i))*up(i)+(cf(i)+fr(i))*u(i) ENDDO ! ! outward integration using predictor once, corrector ! twice node=0 ! DO i=4,mch-1 u(i+1)=u(i)+aeo(up,i) up(i+1)=up(i)+aeo(upp,i) DO it=1,2 upp(i+1)=(al+frp(i+1))*up(i+1)+(cf(i+1)+fr(i+1))*u(i+1) up(i+1)=up(i)+aio(upp,i) u(i+1)=u(i)+aio(up,i) ENDDO IF(u(i+1)*u(i) <= 0.0_dp) node=node+1 ENDDO ! uout=u(mch) upout=up(mch) ! IF(node-n+l+1 == 0 .or. mode == 3 .or. mode == 5) THEN ! IF(mode == 1 .or. mode == 2) THEN ! ! start inward integration at 10*classical turning ! point with simple exponential nin=mch+2.3_dp/al IF(nin+4 > mmax) nin=mmax-4 xkap=sqrt(sls/grid%r(nin)**2 + 2.0_dp*(v(nin)-e)) ! DO i=nin,nin+4 u(i)=exp(-xkap*(grid%r(i)-grid%r(nin))) up(i)=-grid%r(i)*al*xkap*u(i) upp(i)=(al+frp(i))*up(i)+(cf(i)+fr(i))*u(i) ENDDO ! ! integrate inward ! DO i=nin,mch+1,-1 u(i-1)=u(i)+aei(up,i) up(i-1)=up(i)+aei(upp,i) DO it=1,2 upp(i-1)=(al+frp(i-1))*up(i-1)+(cf(i-1)+fr(i-1))*u(i-1) up(i-1)=up(i)+aii(upp,i) u(i-1)=u(i)+aii(up,i) ENDDO ENDDO ! ! scale outside wf for continuity sc=uout/u(mch) ! DO i=mch,nin up(i)=sc*up(i) u (i)=sc*u (i) ENDDO ! upin=up(mch) ! ELSE ! upin=uld*uout ! ENDIF ! ! perform normalization sum ! ro=grid%r(1)*exp(-0.5_dp*grid%dx) sn=ro**(2.0_dp*gamma+1.0_dp)/(2.0_dp*gamma+1.0_dp) ! DO i=1,nin-3 sn=sn+al*grid%r(i)*u(i)**2 ENDDO ! sn=sn + al*(23.0_dp*grid%r(nin-2)*u(nin-2)**2 & + 28.0_dp*grid%r(nin-1)*u(nin-1)**2 & + 9.0_dp*grid%r(nin )*u(nin )**2)/24.0_dp ! ! normalize u cn=1.0_dp/sqrt(sn) uout=cn*uout upout=cn*upout upin=cn*upin ! DO i=1,nin up(i)=cn*up(i) u(i)=cn*u(i) ENDDO DO i=nin+1,mmax u(i)=0.0_dp ENDDO ! ! exit for fixed-energy calculation ! IF(mode == 3 .or. mode == 5) GOTO 999 ! perturbation theory for energy shift de=uout*(upout-upin)/(al*grid%r(mch)) ! ! convergence test and possible exit ! IF ( abs(de) < max(abs(e),0.2_dp)*eps) GOTO 999 ! IF(de > 0.0_dp) THEN emin=e ELSE emax=e ENDIF e=e+de IF(e > emax .or. e < emin) e=0.5_dp*(emax+emin) ! ELSEIF(node-n+l+1 < 0) THEN ! too few nodes emin=e e=0.5_dp*(emin+emax) ELSE ! too many nodes emax=e e=0.5_dp*(emin+emax) ENDIF ENDDO !PRINT '('' warning: wfc '',2i2,'' not converged'')', n, l u=0.0_dp nstop=1 ! ! deallocate arrays and exit ! 999 CONTINUE DEALLOCATE(frp) DEALLOCATE(fr) DEALLOCATE(dv) DEALLOCATE(cf) DEALLOCATE(upp) DEALLOCATE(up) RETURN END SUBROUTINE lschps ! !---------------------------------------------------------------- SUBROUTINE lschps_meta (mode, z, eps, grid, nin, n, l, e, v, vtau, & u, nstop) !---------------------------------------------------------------- ! ! Meta-GGA version of lschps ! vtau is the meta-GGA potential ! USE kinds, ONLY : DP USE radial_grids, ONLY: radial_grid_type USE ld1inc, ONLY : cau_fact IMPLICIT NONE ! ! I/O variables ! INTEGER, INTENT (in) :: mode, n, l real(DP), INTENT(in) :: z, eps TYPE (radial_grid_type), INTENT(in) :: grid real(DP), INTENT(in) :: v(grid%mesh), vtau(grid%mesh) INTEGER, INTENT(inout) :: nin real(DP), INTENT(inout) :: e INTEGER, INTENT(out) :: nstop real (DP), INTENT(out) :: u(grid%mesh) ! ! local variables ! INTEGER, PARAMETER :: maxter=60 real(DP), EXTERNAL:: aei, aeo, aii, aio, d2u, int_0_inf_dr ! arrays used as work space real(DP), ALLOCATABLE :: up(:),upp(:),cf(:),dv(:),fr(:),frp(:),dvtau(:) real(DP):: al, als, cn real(DP):: de, emax, emin real(DP):: fss, gamma, ro, sc real(DP):: sls, sn, uld, uout, upin, upout real(DP):: xkap, mm, mvt, fac1, fact2, alpha INTEGER :: i, it, mmax, n_it, node, mch, ierr LOGICAL :: rel, find_e, fixed_e ! ! IF (mode<1.or.mode>5) STOP 'lschps: wrong mode' ! nstop=0 al = grid%dx mmax = grid%mesh ! ALLOCATE(up(mmax), stat=ierr) ALLOCATE(upp(mmax), stat=ierr) ALLOCATE(cf(mmax), stat=ierr) ALLOCATE(dv(mmax), stat=ierr) ALLOCATE(fr(mmax), stat=ierr) ALLOCATE(frp(mmax), stat=ierr) ALLOCATE(dvtau(mmax), stat=ierr) ! uld=0.0_dp ! rel = ( mode == 1 .or. mode == 3 ) find_e = ( mode == 1 .or. mode == 2 ) fixed_e= ( mode == 3 .or. mode == 5 ) ! ! fss : square of the fine structure constant ! gamma: u(r)=r^gamma is the asymptotic behavior of u(r) for r->0 ! IF (rel) THEN ! relativistic calculation ! fss=(1.0_dp/137.036_dp)**2 fss=(1.0_dp/cau_fact)**2 IF(l == 0) THEN gamma=sqrt(1.0_dp-fss*z**2) ELSE gamma=(l*sqrt(l**2-fss*z**2) + & (l+1)*sqrt((l+1)**2-fss*z**2))/(2*l+1) ENDIF ELSE ! nonrelativistic calculation fss=0.0_dp gamma=l+1 ENDIF sls=l*(l+1) ! ! emin, emax = estimated bounds for e ! IF(find_e) THEN emax=v(mmax)+sls/grid%r(mmax)**2 emin=0.0_dp DO i=1,mmax emin=min(emin,v(i)+sls/grid%r(i)**2) ENDDO IF(e > emax) e=1.25_dp*emax IF(e < emin) e=0.75_dp*emin IF(e > emax) e=0.5_dp*(emax+emin) ELSEIF(mode == 4) THEN emax=e + 10.0_dp emin=e - 10.0_dp ENDIF ! DO i=1,mmax u(i)=0.0_dp up(i)=0.0_dp upp(i)=0.0_dp ENDDO als=al**2 ! ! calculate dv = dv/dr for darwin correction ! calculate dvtau = d tau / dr ! CALL derV(mmax,al,grid%r,v,dv) CALL derV(mmax,al,grid%r,vtau,dvtau) ! ! starting of loop on energy for bound state ! DO n_it = 1, maxter ! ! find classical turning point for matching ! DO i=1,mmax cf(i)=(sls + (v(i)-e)*grid%r(i)**2) ENDDO IF(find_e) THEN DO i=mmax,2,-1 IF(cf(i-1) <= 0.0_dp .and. cf(i) > 0.0_dp) THEN mch=i GOTO 40 ENDIF ENDDO !PRINT '('' warning: wfc '',2i2,'' no turning point'')', n, l e=0.0 DO i=1,mmax u (i)=0.0 ! up(i)=0.0 ENDDO nstop=1 GOTO 999 ELSE mch=nin ENDIF 40 CONTINUE ! ! coefficient array for u in differential eq. ! DO i=1,mmax mm=1.0_dp+0.25_dp*fss*(e-v(i)) mvt=1.0_dp/(1.0_dp+0.5_dp*vtau(i)) fac1=grid%r(i)*fss*0.25_dp*dv(i)*mvt/mm ! cf(i)=als*(sls+mvt*(mm*(v(i)-e)*grid%r(i)**2 & & +grid%r(i)*0.5_dp*dvtau(i))) ! ! cf(i)=als*(sls+mvt*(mm*(v(i)-e)*grid%r(i)**2)) ! ! relativistic coefficient arrays for u (fr) and up (frp). ! fr(i)=als*fac1 frp(i)=-al*(0.5*mvt*grid%r(i)*dvtau(i)+fac1) ! frp(i)=-al*fac1 ! ENDDO ! ! start wavefunction with series ! fac1=1.0_dp+0.5_dp*vtau(1) alpha=-z/(l+1.0_dp)/fac1*grid%r(1) fact2=-l/(2.0_dp*(l+1.0_dp)) DO i=1,4 u(i) = grid%r(i)**gamma*exp(alpha)*(1+0.5_dp*vtau(i))**fact2 up(i)=al*(gamma+(fact2-z/(l+1.0_dp))*grid%r(i)/fac1)*u(i) upp(i)=d2u(al,cf(i),fr(i),frp(i),u(i),up(i)) fac1=(1.0_dp+0.5*vtau(i+1)) alpha = alpha - z/(l+1.0_dp)/fac1*(grid%r(i+1)-grid%r(i)) ENDDO ! ! outward integration using predictor once, corrector twice ! node=0 DO i=4,mch-1 u (i+1)=u (i)+aeo(up,i) up(i+1)=up(i)+aeo(upp,i) DO it=1,2 upp(i+1)=d2u(al,cf(i+1),fr(i+1),frp(i+1),u(i+1),up(i+1)) up (i+1)=up(i)+aio(upp,i) u (i+1)=u (i)+aio(up,i) ENDDO IF(u(i+1)*u(i) <= 0.0_dp) node=node+1 ENDDO ! uout=u(mch) upout=up(mch) ! IF(node-n+l+1 == 0 .or. fixed_e) THEN ! IF (find_e) THEN ! ! good number of nodes: start inward integration ! at 10*classical turning point with simple exponential ! nin=mch+2.3_dp/al IF(nin+4 > mmax ) nin=mmax-4 ! mm=1.0_dp+0.25_dp*fss*(e-v(nin)) fac1=0.5_dp*dvtau(nin)/(1.0_dp+mm*0.5_dp*vtau(nin)) fact2=0.5_dp*dvtau(nin)/grid%r(nin) alpha=1.0_dp+mm*0.5_dp*vtau(nin) xkap=sqrt(fac1**2.0_dp + 4.0_dp*(sls/grid%r(nin)**2 + & (v(nin)-e+fact2)/alpha)) ! xkap=(-fac1+xkap)/2.0_dp DO i=nin,nin+4 u (i) =exp(-xkap*(grid%r(i)-grid%r(nin))) up(i) =-grid%r(i)*al*xkap*u(i) upp(i)=d2u(al,cf(i),fr(i),frp(i),u(i),up(i)) ENDDO ! ! integrate inward ! DO i=nin,mch+1,-1 u (i-1)=u (i)+aei(up,i) up(i-1)=up(i)+aei(upp,i) DO it=1,2 upp(i-1)=d2u(al,cf(i-1),fr(i-1),frp(i-1),u(i-1),up(i-1)) up(i-1)=up(i)+aii(upp,i) u (i-1)=u (i)+aii(up,i) ENDDO ENDDO ! ! scale outside wf for continuity ! sc=uout/u(mch) DO i=mch,nin up(i)=sc*up(i) u (i)=sc*u (i) ENDDO ! upin=up(mch) ! ELSE ! ! this is used only in fixed-logarithmic-derivative calculation ! upin=uld*uout ! ENDIF ! ! normalization: upp is used to store u^2 ! DO i=1,nin upp(i)=u(i)**2 ENDDO ! ! integral over dr (includes series expansion for r->0) ... ! assumes u(r)=r^(l+1) behaviour at the origin ! sn=int_0_inf_dr ( upp, grid, nin-3, 2*l+2 ) ! ! ...extrapolation for the asymptotic behaviour (maybe useless...) ! sn=sn + al*(23.0_dp*grid%r(nin-2)*upp(nin-2) & + 28.0_dp*grid%r(nin-1)*upp(nin-1) & + 9.0_dp*grid%r(nin )*upp(nin ))/24.0_dp ! ! ...normalize u ! cn=1.0_dp/sqrt(sn) uout=cn*uout upout=cn*upout upin=cn*upin ! DO i=1,nin up(i)=cn*up(i) u(i)=cn*u(i) ENDDO DO i=nin+1,mmax u(i) =0.0_dp up(i)=0.0_dp ENDDO ! ! ! exit for fixed-energy calculation ! IF (fixed_e) GOTO 999 ! ! perturbation theory for energy shift de=uout*(upout-upin)/(al*grid%r(mch)) ! ! convergence test and possible exit ! IF ( abs(de) < max(abs(e),0.2_dp)*eps) GOTO 999 ! IF(de > 0.0_dp) THEN emin=e ELSE emax=e ENDIF e=e+de IF(e > emax .or. e < emin) e=0.5_dp*(emax+emin) ! ELSEIF(node-n+l+1 < 0) THEN ! ! too few nodes ! emin=e e=0.5_dp*(emin+emax) ! ELSE ! ! too many nodes ! emax=e e=0.5_dp*(emin+emax) ! ENDIF ! ! loop back to converge e ! ENDDO ! !PRINT '('' warning: wfc '',2i2,'' not converged'')', n, l nstop=1 u=0.0_dp nstop=1 ! ! deallocate arrays and exit ! 999 CONTINUE DEALLOCATE(frp) DEALLOCATE(fr) DEALLOCATE(dv) DEALLOCATE(cf) DEALLOCATE(upp) DEALLOCATE(up) !do i=1,mmax ! up(i)=up(i)/grid%r(i)/al !enddo RETURN ! END SUBROUTINE lschps_meta ! !--------------------------------------------------------------- FUNCTION d2u(al,cf,fr,frp,u,up) !--------------------------------------------------------------- ! second derivative from radial KS equation USE kinds, ONLY : DP IMPLICIT NONE real(dp):: d2u real(dp), INTENT(in):: al,cf,fr,frp,u,up ! d2u = (al+frp)*up + (cf+fr)*u RETURN END FUNCTION d2u !----------------------------------------------------------- FUNCTION estimatealpha(mmax,u,up,al,r) !----------------------------------------------------------- USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(in) :: mmax real(dp) :: estimatealpha real(dp), INTENT(in) :: u(mmax),up(mmax),al,r(mmax) INTEGER i,istart,iend estimatealpha = 0.0_dp istart=5 iend=100 DO i=istart,iend IF(u(i) > 1.0d-8) THEN estimatealpha=estimatealpha+(1.0_dp-up(i)/u(i)/al)/r(i) ENDIF ENDDO estimatealpha=estimatealpha/(iend-istart+1) RETURN END FUNCTION estimatealpha FUNCTION aei(y,j) ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER j real(DP):: y(j+3), aei ! aei=-(4.16666666667e-2_dp)*(55.0_dp*y(j)-59.0_dp*y(j+1) & +37.0_dp*y(j+2)-9.0_dp*y(j+3)) RETURN END FUNCTION aei ! ! adams extrapolation and interpolation formulas for ! outward and inward integration, abramowitz and stegun, p. 896 FUNCTION aeo(y,j) ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER:: j real(DP):: y(j), aeo ! aeo=(4.16666666667e-2_dp)*(55.0_dp*y(j)-59.0_dp*y(j-1) & +37.0_dp*y(j-2)-9.0_dp*y(j-3)) RETURN END FUNCTION aeo ! FUNCTION aii(y,j) ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER:: j real(DP) :: y(j+2), aii ! aii=-(4.16666666667e-2_dp)*(9.0_dp*y(j-1)+19.0_dp*y(j) & -5.0_dp*y(j+1)+y(j+2)) RETURN END FUNCTION aii ! FUNCTION aio(y,j) ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER :: j real(DP):: y(j+1), aio ! aio=(4.16666666667e-2_dp)*(9.0_dp*y(j+1)+19.0_dp*y(j) & -5.0_dp*y(j-1)+y(j-2)) RETURN END FUNCTION aio SUBROUTINE derV (mmax,al,r,v,dv) ! dv = dv/dr USE kinds, ONLY : dp IMPLICIT NONE INTEGER, INTENT(in) :: mmax REAL(dp), INTENT(in) :: al, r(mmax), v(mmax) REAL(dp), INTENT(out):: dv(mmax) ! INTEGER :: i ! dv(1)=(-50.0_dp*v(1)+96.0_dp*v(2)-72.0_dp*v(3)+32.0_dp*v(4) & -6.0_dp*v(5))/(24.0_dp*al*r(1)) dv(2)=(-6.0_dp*v(1)-20.0_dp*v(2)+36.0_dp*v(3)-12.0_dp*v(4) & +2.0_dp*v(5))/(24.0_dp*al*r(2)) ! DO i=3,mmax-2 dv(i)=(2.0_dp*v(i-2)-16.0_dp*v(i-1)+16.0_dp*v(i+1) & -2.0_dp*v(i+2))/(24.0_dp*al*r(i)) ENDDO ! dv(mmax-1)=( 3.0_dp*v(mmax)+10.0_dp*v(mmax-1)-18.0_dp*v(mmax-2)+ & 6.0_dp*v(mmax-3)-v(mmax-4))/(12.0_dp*al*r(mmax-1)) dv(mmax)=( 25.0_dp*v(mmax)-48.0_dp*v(mmax-1)+36.0_dp*v(mmax-2)-& 16.0_dp*v(mmax-3)+3.0_dp*v(mmax-4))/(12.0_dp*al*r(mmax)) ! RETURN ! END SUBROUTINE derV atomic/src/all_electron.f900000644000077300007730000000436512341332535016405 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- SUBROUTINE all_electron(ild,ic) !--------------------------------------------------------------- ! ! this routine is a driver to an all-electron calculation ! with the parameters given in input ! ! USE kinds, ONLY : DP USE radial_grids, ONLY: ndmx USE ld1inc, ONLY: isic, grid, zeta, rho, enne, vpot, vxt, enl, & deld, encl, etot, ecxc, evxt, ehrt, epseu, ekin, & vnl, vh, lsd, nspin, nlcc, vdw, nn, ll, oc, nwf, & zed, zval, vxc, exc, excgga, v0, verbosity, & relpert, evel, edar, eso, vsic, vsicnew, vhn1, egc IMPLICIT NONE INTEGER, INTENT(in) :: ic ! counter on configurations LOGICAL :: ild ! if true compute log der ! ! compute an initial estimate of the potential ! CALL starting_potential (ndmx, grid%mesh, zval, zed, nwf, oc, nn, ll,& grid%r,enl, v0, vxt, vpot, enne, nspin ) ! ! allocate variables for SIC, if needed ! IF (isic /= 0) THEN ALLOCATE(vsic(ndmx,nwf), vsicnew(ndmx), vhn1(ndmx), egc(ndmx)) vsic=0.0_dp ENDIF ! ! solve the eigenvalue self-consistent equation ! CALL scf(ic) ! ! compute relativistic corrections to the eigenvalues ! IF ( relpert ) CALL compute_relpert(evel,edar,eso) ! ! compute total energy ! CALL elsd (zed,grid,rho,vxt,vh,vxc,exc,excgga,nwf,nspin,enl,oc, & etot,ekin,encl,ehrt,ecxc,evxt) ! IF (verbosity=='high') CALL elsd_highv(ic) ! ! add sic correction if needed ! IF(isic /= 0) CALL esic ! ! print results ! CALL write_results ! ! compute logarithmic derivative ! IF (deld > 0.0_DP .and. ild) CALL lderiv ! ! compute C6 coefficient if required ! IF (vdw) THEN CALL c6_tfvw ( grid%mesh, zed, grid, rho(1,1) ) CALL c6_dft ( grid%mesh, zed, grid ) ENDIF ! IF (isic /= 0) THEN DEALLOCATE(egc, vhn1, vsicnew, vsic) ENDIF ! RETURN ! END SUBROUTINE all_electron atomic/src/trou.f900000644000077300007730000003575412341332535014741 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! --------------------------------------------------------------- subroutine find_coefficients & (ik,psi,energy,r,dx,aenorm,vpot,c,c2,lam,ndm) ! ----------------------------------- ! ! recherche des coefficients du polynome ! use kinds, only : DP USE random_numbers, ONLY : randy implicit none integer, intent(in) :: ndm, lam, ik real(DP), intent(in):: vpot(ndm), psi(ndm), r(ndm), dx, energy real(DP), intent(out):: c2, c(6) ! real(DP ):: amat(6,6), y(6), rc, aenorm integer ipvt(6), i, info, n, ndiv real(DP):: c2o, dc2, dcmin, newvalue, oldvalue, precision real(DP), external:: funz character(len=10) :: prec ! do i = 1,6 c(i) = 0.0_dp end do rc = r(ik) call fill_matrix(amat,rc,lam) ! ! LU factorization of matrix A = amat ! call DGETRF(6,6,amat,6,ipvt,info) ! ! calculate coefficients y in linear system Ax = y ! call eval_coeff(r,psi,ik,lam,energy,dx,vpot,y) ! ! find value of c2 solving norm-conservation requirement ! This is done by miniming with a random search funz**2 ! We are looking for the smallest solution ! c2o = 0.0_dp ! starting point dc2 = 0.1_dp ! starting range dcmin= 1.0e-10_dp ! minimum range n = 0 ! counter of failed attempts ndiv= 200 ! afte ndiv failed attempts reduce range ! precision = 7.e-10_dp! a small number ! oldvalue = funz(amat,ipvt,y,rc,ik,aenorm,c2o,c,c2, & lam,r,dx,ndm)**2 10 continue c2 = c2o + (0.5_dp - randy())*dc2 newvalue = funz(amat,ipvt,y,rc,ik,aenorm,c2,c,c2,lam, & r,dx,ndm)**2 if (newvalue < precision) return if (newvalue < oldvalue) then n=0 c2o = c2 oldvalue=newvalue else n=n+1 ! after ndiv failed attempts reduce the size of the interval if (n > ndiv) then n=0 dc2=dc2/10.0_dp end if ! if the size of the interval is too small quit if (dc2 < 1.0d-12) then c2=c2o newvalue = funz(amat,ipvt,y,rc,ik, & aenorm,c2,c,c2,lam,r,dx,ndm)**2 write(prec,'(e10.4)') newvalue call infomsg('find_coeff','giving up minimization, '//& 'the error is still '//prec) return end if end if go to 10 return end subroutine find_coefficients ! ! --------------------------------------------------------------- subroutine fill_matrix(amat,rc,l) ! --------------------------------------------------------------- ! use kinds, only : DP implicit none real(DP) :: amat(6,6),rc integer :: l ! ! this routine fills the matrix with the coefficients taken ! from p,p',p'',p''', p(iv), where p is ! p(r)= c0 + c4 r^4 + c6 r^6 + c8 r^8 + ... integer pr1(6),cr1(6),pr(6),cr(6),i,j ! matrices representing the coefficients (cr) and the powers of r ( pr) data pr1/0,4,6,8,10,12/ data cr1/1,1,1,1,1,1/ do i=1,6 pr(i) = pr1(i) cr(i) = cr1(i) end do do i = 1,5 ! fill matrix row by row do j = 1,6 amat(i,j) = cr(j) * rc**(pr(j)*1.0_dp) end do ! derivate polynomial expression do j = 1,6 cr(j) = cr(j) * pr(j) pr(j) = max(0,pr(j)-1) end do end do do j = 1,6 amat(6,j) = 0.0_dp end do amat(6,2) = 2.0_dp*l +5.0_dp return end subroutine fill_matrix ! ! ---------------------------------------------------------------- subroutine eval_coeff (r,psi,ik,l,energy,dx,vpot,y) ! ---------------------------------------------------------------- ! calcule les coefficients dependant de la fct d'onde calculee ! avec tous les electrons. ces coefficients servent a la resolution ! du systeme lineaire. ! en entree : ik,nx,vpot comme dans le programme principal ! en sortie : une matrice colonne y contenant les coefficients ! use kinds, only : DP implicit none integer :: ik,l,lp1 real(DP):: r(ik+3),psi(ik+3),vpot(ik+3),energy,dx,y(6) real(DP) p,dpp,d,vae,dvae,ddvae,rc,rc2,rc3 real(DP) deriv_7pts,deriv2_7pts external deriv_7pts,deriv2_7pts ! ! evaluer p et p' ( dpp ) rc = r(ik) p = psi(ik) dpp = deriv_7pts(psi,ik,rc,dx) if (p.lt.0.0) then p = -p dpp = -dpp endif d = dpp /p ! evaluer vae, dvae, ddvae vae = vpot(ik) dvae = deriv_7pts(vpot,ik,rc,dx) ddvae = deriv2_7pts(vpot,ik,rc,dx) ! calcul de parametres intervenant dans les calculs successifs lp1 = l + 1 rc2 = rc * rc rc3 = rc2* rc ! y(1) = log ( p / rc**lp1 ) y(2) = dpp/p - (lp1 / rc) y(3) = vae - energy + (lp1*lp1)/rc2 - d*d y(4) = dvae - 2.0_dp*(vae - energy + l*lp1/rc2)*d - & 2.0_dp*(lp1*lp1)/rc3 & + 2.0_dp*(d*d*d) y(5) = ddvae - 2.0_dp*(dvae - 2.0_dp*l*lp1/rc3)*d & + 6.0_dp*lp1*lp1/(rc3*rc) & - 2.0_dp*(vae - energy + l*lp1/rc2 - 3.0_dp*d*d)* & (vae - energy + l*lp1/rc2 - d*d) return end subroutine eval_coeff ! ---------------------------------------------------------------- function deriv2_7pts(f,ik,rc,h) ! ---------------------------------------------------------------- ! ! evaluates the second derivative of function f, the function ! is given numerically on logarithmic mesh r. ! nm = dimension of mesh ! ik = integer : position of the point in which the derivative ! will be evaluated. ! h is distance between x(i) and x(i+1) where ! r(i) = exp(x(i))/znesh & r(j) = exp(x(j))/znesh ! use kinds, only : DP implicit none integer :: a(7),n,nm,i,ik real(DP) :: f(ik+3),rc,h,sum,sum1,deriv_7pts,deriv2_7pts ! coefficients for the formula in abramowitz & stegun p.914 ! the formula is used for 7 points. data a/4,-54,540,-980,540,-54,4/ ! these are coefficients ! formula for linear mesh sum = 0.0_dp do i=1,7 sum = sum + a(i)*f(i-4+ik) end do sum = 2.0_dp*sum/(720.0_dp*h**2) ! transform to logarithmic mesh sum1 = deriv_7pts(f,ik,rc,h) deriv2_7pts = sum/(rc*rc) - sum1 /rc return end function deriv2_7pts ! --------------------------------------------------------------- function deriv_7pts(f,ik,rc,h) ! --------------------------------------------------------------- ! evaluates the first derivative of function f, the function ! is given numerically on logarithmic mesh r. ! nm = dimension of mesh ! ik = integer : position of the point in which the derivative ! will be evaluated. ! h is distance between x(i) and x(i+1) where ! r(i) = exp(x(i))/znesh & r(j) = exp(x(j))/znesh ! use kinds, only : DP implicit none integer :: a(7),n,ik,i real(DP) :: f(ik+3),rc,h,sum,deriv_7pts ! coefficients for the formula in abramowitz & stegun p.914 data a/-12,108,-540,0,540,-108,12/ ! formula for linear mesh sum = 0 do i=1,7 sum = sum + a(i)*f(i-4+ik) end do deriv_7pts = sum/(720.0*h) ! transform to logarithmic mesh deriv_7pts = deriv_7pts /rc return end function deriv_7pts ! -------------------------------------------------------- function funz(amat,ipvt,y,rc,ik,aenorm,x,c,c2, & lam,r,dx,ndm) ! -------------------------------------------------------- ! cette fonction est la fonction de c2 qu'il faut annuler ! pour trouver une valeur de c2 qui verifie la conservation ! de la charge de coeur. ! cette fonction calcule de plus a chaque fois les ci qui ! verifient les equations lineaires avec un c2 donne. ! en entree : une valeur de c2 donnee dans x ! en sortie, la valeur de la fonction pour cette valeur de x: ! c'est la fonction qui correspond a l'equation integrale ! use kinds, only : DP implicit none integer :: ndm,lam,ipvt(6),ik,mesh,i,istart,info real(DP) :: funz, x, c(6), c2, amat(6,6), y(6), rc, aenorm, & r(ndm), dx, chip2, psnorm, f0, f1, f2 external chip2 ! resolution du systeme lineaire pour cette valeur de x (=c2) c(1) = y(1) - x*rc**2 ! ajoute les termes en c2 c(2) = y(2) - 2*x*rc c(3) = y(3) - 2*x c(4) = y(4) ! pas de coeff en c2 c(5) = y(5) c(6) = -x*x ! call dges(amat,6,6,ipvt,c,0) ! resoud le systeme call DGETRS('N',6,1,amat,6,ipvt,c,6,info) ! resoud le systeme ! calcul de la norme de la pseudo-fonction d'onde psnorm = 0.0_DP istart= 2-mod(ik,2) f2 = r(istart) * chip2(c,x,lam,r(istart)) do i = istart,ik-2,2 f0 = f2 f1 = r(i+1)*chip2(c,x,lam,r(i+1)) f2 = r(i+2)*chip2(c,x,lam,r(i+2)) psnorm = psnorm + f0 + 4*f1 + f2 end do psnorm = psnorm * dx/3.0_dp + r(1)**(2*lam+3)/(2*lam+3) funz = log( psnorm / aenorm ) ! return end function funz ! -------------------------------------------------------- function chip2(c,c2,l,r) ! -------------------------------------------------------- use kinds, only : DP implicit none real(DP):: chip2,c(6),c2,r,r2 integer :: l r2 = r**2 chip2 = r2**(l+1) * exp(2.0_dp* & (((((((c(6)*r2+c(5))*r2+c(4))*r2+c(3))*r2+c(2))*r2+c2)*r2)+c(1))) return end function chip2 ! ---------------------------------------------------------------- function der3num(r,f,ik,nm,h) ! ---------------------------------------------------------------- ! calcule la 3eme derivee d'une fonction donnee numeriquement ! sur un maillage logarithmique. ! en entree : r maillage; f fonction ; ik : position de l'eval. ! nm : dimension de f et r ; h comme dx dans ! le programme principal ! attention ! precision pas fantastique ! use kinds, only : DP implicit none integer :: nm, ik,i real(DP):: r(nm),f(nm), y(7), h, deriv_7pts, deriv2_7pts real(DP) :: der3num do i=1,7 y(i) = deriv2_7pts(f,i+ik-4,r(i+ik-4),h) end do der3num = deriv_7pts(y,4,r(ik),h) return end function der3num ! ---------------------------------------------------------------- function der4num(r,f,ik,nm,h) ! ---------------------------------------------------------------- ! idem que der3num, mais pour la 4eme derivee ! attention ! precision pas terrible !! use kinds, only : DP implicit none integer:: nm,i,ik real(DP) :: der4num, r(nm),f(nm),y(7),h,deriv2_7pts do i=1,7 y(i) = deriv2_7pts(f,i+ik-4,r(i+ik-4),h) end do der4num= deriv2_7pts(y,4,r(ik),h) return end function der4num ! ---------------------------------------------------------------- function der3an(l,c,c2,rc) ! ---------------------------------------------------------------- ! ! 3rd derivative of r^(l+1) e^p(r) ! use kinds, only : DP implicit none integer :: l real(DP):: c(6), c2, rc,pr,dexpr,d2expr,d3expr, der3an external pr,dexpr,d2expr,d3expr der3an= (l-1)*l*(l+1)*rc**(l-2) *exp(pr(c,c2,rc)) + & 3.0_DP * l*(l+1)*rc**(l-1) * dexpr(c,c2,rc) + & 3.0_DP * (l+1)*rc**(l ) *d2expr(c,c2,rc) + & rc**(l+1) *d3expr(c,c2,rc) return end function der3an ! ---------------------------------------------------------------- function der4an(l,c,c2,rc) ! ---------------------------------------------------------------- ! ! 4rd derivative of r^(l+1) e^p(r) ! use kinds, only : DP implicit none integer l real(DP):: c(6), c2, rc,pr,dexpr,d2expr,d3expr,d4expr,der4an external pr,dexpr,d2expr,d3expr,d4expr der4an = (l-2)*(l-1)*l*(l+1)*rc**(l-3) * exp(pr(c,c2,rc)) + & 4.0_DP *(l-1)*l*(l+1)*rc**(l-2) * dexpr(c,c2,rc) + & 6.0_DP * l*(l+1)*rc**(l-1) * d2expr(c,c2,rc) + & 4.0_DP * (l+1)*rc**(l ) * d3expr(c,c2,rc) + & rc**(l+1) * d4expr(c,c2,rc) return end function der4an ! ---------------------------------------------------------------- function dexpr(c,c2,rc) ! ---------------------------------------------------------------- ! ! 1st derivative of e^p(r) ! use kinds, only : DP implicit none real(DP) :: c(6), c2, rc, pr, dpr, dexpr external pr, dpr dexpr= exp(pr(c,c2,rc)) * dpr(c,c2,rc) return end function dexpr ! ---------------------------------------------------------------- function d2expr(c,c2,rc) ! ---------------------------------------------------------------- ! ! 2nd derivative of e^p(r) ! use kinds, only : DP implicit none real(DP) :: c(6), c2, rc, pr, dpr, d2pr, d2expr external pr, dpr, d2pr d2expr= exp(pr(c,c2,rc)) * ( dpr(c,c2,rc)**2+d2pr(c,c2,rc) ) return end function d2expr ! ---------------------------------------------------------------- function d3expr(c,c2,rc) ! ---------------------------------------------------------------- ! ! 3nd derivative of e^p(r) ! use kinds, only : DP implicit none real(DP):: c(6), c2, rc, pr, dpr, d2pr, d3pr, d3expr external pr, dpr, d2pr, d3pr d3expr= exp(pr(c,c2,rc)) * ( dpr(c,c2,rc)**3 & + 3*dpr(c,c2,rc)*d2pr(c,c2,rc) & + d3pr(c,c2,rc) ) return end function d3expr ! ---------------------------------------------------------------- function d4expr(c,c2,rc) ! ---------------------------------------------------------------- ! ! 4th derivative of e^p(r) ! use kinds, only : DP implicit none real(DP):: c(6), c2, rc, pr, dpr, d2pr, d3pr, d4pr, d4expr external pr, dpr, d2pr, d3pr, d4pr d4expr= exp(pr(c,c2,rc)) * ( dpr(c,c2,rc)**4 & + 6.0_DP* dpr(c,c2,rc)**2*d2pr(c,c2,rc) & + 3.0_DP*d2pr(c,c2,rc)**2 & + 4.0_DP* dpr(c,c2,rc)*d3pr(c,c2,rc) & + d4pr(c,c2,rc) ) return end function d4expr ! ! -------------------------------------------------------- function pr(c,c2,x) ! -------------------------------------------------------- ! cette fonction evalue le polynome dont les coefficients ! sont dans c d'apres la forme suivante ! p(x) = c(2)*x^4 + c(3) x^6 + c(4) x^8 + c(5) x^10 ! +c(6) x^12 + c2*x^2 + c(1) use kinds, only : DP implicit none real(DP) :: c(6), c2, x, y, pr y = x*x pr = (((((c(6)*y+c(5))*y+c(4))*y+c(3))*y+c(2))*y+c2)*y & + c(1) return end function pr ! function dpr(c,c2,x) ! -------------------------------------------------------- use kinds, only : DP implicit none real(DP) :: c(6),c2,x,dpr dpr = 2*c2*x + 4*c(2)*x**3 + 6*c(3)*x**5 + 8*c(4)*x**7 & + 10*c(5)*x**9 + 12*c(6)*x**11 return end function dpr ! function d2pr(c,c2,x) ! -------------------------------------------------------- use kinds, only : DP implicit none real(DP) :: c(6),c2,x,d2pr d2pr = 2*c2 + 12*c(2)*x**2 + 30*c(3)*x**4 + 56*c(4)*x**6 & + 90*c(5)*x**8 + 132*c(6)*x**10 return end function d2pr ! function d3pr(c,c2,x) ! -------------------------------------------------------- use kinds, only : DP implicit none real(DP) :: c(6),c2,x,d3pr d3pr = 24*c(2)*x + 120*c(3)*x**3 + 336*c(4)*x**5 & + 720*c(5)*x**7 + 1320*c(6)*x**9 return end function d3pr ! function d4pr(c,c2,x) ! -------------------------------------------------------- use kinds, only : DP implicit none real(DP) :: c(6),c2,x,d4pr d4pr = 24.0_dp*c(2) + 360.0_dp*c(3)*x**2 + 1680.0_dp*c(4)*x**4 & + 5040.0_dp*c(5)*x**6 + 11880.0_dp*c(6)*x**8 return end function d4pr atomic/src/calculate_gipaw_orbitals.f900000644000077300007730000002442612341332535020765 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- SUBROUTINE calculate_gipaw_orbitals !------------------------------------------------------------ USE ld1_parameters, ONLY : nwfsx USE ld1inc, ONLY : nld, file_logder, zed, grid, & wfc_ae_recon, wfc_ps_recon, nspin, nwftsc, lltsc, enltsc, & nwfs, eltsc, el, nwf, enl, rel, vpot, nbeta, pseudotype, & vpstot, nstoaets, enlts, vnl, lls, betas, ddd, qq, jjs, els, & rcutus, ikk, nwfts, verbosity USE io_global, ONLY : stdout USE kinds, ONLY : dp USE radial_grids, ONLY : ndmx, series IMPLICIT NONE ! from lderiv.f90 INTEGER :: & lam, & ! the angular momentum nc, & ! counter on logarithmic derivatives is, & ! counter on spin ierr, & ! used for allocation control ios, & ! used for I/O control n,ie ! generic counter real(DP) :: & aux(ndmx), & ! the square of the wavefunction aux_dir(ndmx,2), & ! the square of the wavefunction ze2, & ! the nuclear charge in Ry units e, & ! the eigenvalue j ! total angular momentum for log_der INTEGER :: & nbf ! number of b functions real(DP) :: & jam, & ! the total angular momentum lamsq, & ! combined angular momentum b(0:3),c(4), & ! used for starting guess of the solution b0e, rr1,rr2, & ! auxiliary xl1, x4l6, ddx12, & x6l12, x8l20 real(DP) :: & vaux(ndmx), & ! auxiliary: the potential al(ndmx) ! the known part of the differential equation real(DP), EXTERNAL :: int_0_inf_dr INTEGER :: & ib,jb,iib,jjb, & ! counters on beta functions nst,nstop, & ! auxiliary for integrals ind ! counters on index REAL ( dp ) :: r1, r2, thrdum = 0.0_dp INTEGER :: ns, outer_r_radial_index, n_idx, ik, i, r_write_max_index INTEGER :: ik_stop REAL ( dp ) :: factor, rcut_match, max_val REAL ( dp ) :: wfc_ae_recon2(ndmx,nwfsx) REAL ( dp ) :: wfc_ps_recon2(ndmx,nwfsx) REAL ( dp ) :: de REAL ( dp ), ALLOCATABLE :: f_ae(:), f_ps(:) IF ( verbosity == 'high' ) THEN WRITE ( stdout, '( 3A )' ) & " ------------------------", & " (GI)PAW reconstruction ", & "-------------------------" ENDIF IF ( nld > nwfsx ) & CALL errore ( 'calculate_gipaw_orbitals', 'nld is too large', 1 ) vaux(:) = 0.0_dp ze2=-zed*2.0_dp ! Choose a radius for the normalisation of all-electron wave functions ! In principle the value for radius is arbitrary [apsi] ik_stop = 10 DO n = 1, grid%mesh IF ( grid%r(n) < 1.5 ) ik_stop = n ENDDO DO is=1,nspin DO ns = 1, nwftsc(1) lam = lltsc(ns,1) j = 0.0_dp DO n = 1, grid%mesh IF ( grid%r(n) < 15.0 ) THEN outer_r_radial_index = n ENDIF ENDDO n_idx = -1 IF ( abs ( enltsc(ns,1) ) > 1e-8 ) THEN e = enltsc(ns,1) DO n = 1, nwf IF ( eltsc(ns,1) == el(n) ) THEN n_idx = n ENDIF ENDDO ELSE DO n = 1, nwf IF ( eltsc(ns,1) == el(n) ) THEN e = enl(n) n_idx = n ENDIF ENDDO ENDIF IF ( verbosity == 'high' ) THEN WRITE ( stdout, '( /, 5X, 3A )') "========================= ", & trim(el(n_idx)), & " =========================" WRITE ( stdout, * ) " AE: e(ref), l, n_idx ", e, lam, n_idx ENDIF ! ! integrate outward up to ik_stop ! IF (rel == 1) THEN CALL lschps(3, zed, thrdum, grid, outer_r_radial_index, & 1, lam, e, vpot(1,is), aux, nstop) ELSEIF (rel == 2) THEN CALL dir_outward(ndmx,outer_r_radial_index,lam,j,e,grid%dx,& aux_dir,grid%r,grid%rab,vpot(1,is)) aux(:)=aux_dir(:,1) ELSE CALL intref(lam,e,outer_r_radial_index,grid,vpot(1,is),ze2,aux) ENDIF wfc_ae_recon(:grid%mesh,n_idx) = aux(:grid%mesh) ! Set the maximum to be +-1 wfc_ae_recon(:grid%mesh,n_idx) = wfc_ae_recon(:grid%mesh,n_idx) & / maxval ( abs ( wfc_ae_recon(:ik_stop,n_idx) ) ) ENDDO ENDDO ! from lderiv.f90 ! from lderivps.f90 DO is = 1, nspin IF ( .not. rel < 2 ) THEN CALL errore ( 'calculate_gipaw_orbitals', & 'not implemented for rel >= 2', rel ) ENDIF DO ns = 1, nwftsc(1) lam = lltsc(ns,1) jam=0.0_dp xl1=lam+1 x4l6=4*lam+6 x6l12=6*lam+12 x8l20=8*lam+20 ddx12=grid%dx*grid%dx/12.0_dp nst=(lam+1)*2 nbf=nbeta IF (pseudotype == 1) THEN IF (rel < 2 .or. lam == 0 .or. abs(jam-lam+0.5_dp) < 0.001_dp) THEN ind=1 ELSEIF (rel==2 .and. lam>0 .and. abs(jam-lam-0.5_dp)<0.001_dp) THEN ind=2 ENDIF DO n=1,grid%mesh vaux(n) = vpstot(n,is) + vnl(n,lam,ind) ENDDO nbf=0.0 ELSE DO n=1,grid%mesh vaux(n) = vpstot(n,is) ENDDO ENDIF DO n=1,4 al(n)=vaux(n)-ze2/grid%r(n) ENDDO CALL series(al,grid%r,grid%r2,b) IF ( abs ( enltsc(ns,1) ) > 1e-8 ) THEN e = enltsc(ns,1) ELSE e = enlts(ns) ENDIF DO n = 1, nwftsc(1) IF ( eltsc(n,1) == el(nstoaets(ns)) ) THEN n_idx = n ENDIF ENDDO IF ( verbosity == 'high' ) THEN WRITE ( stdout, '( /, 5X, 3A )' ) "========================= ", & trim(eltsc(ns,1)), & " =========================" WRITE ( stdout, * ) " PS: e(ref), e(eig), n_idx ", & e, enlts(ns), n_idx ENDIF rcut_match = -1.0_dp DO n = 1, nwfs ! If this one has already a core radius... IF ( els(n) == el(nstoaets(ns)) ) THEN rcut_match = rcutus(n) ENDIF ENDDO IF ( rcut_match < 0.0_dp ) THEN DO n = 1, nwfs ! If there is one with the same l... IF ( lltsc(ns,1) == lls(n) ) THEN rcut_match = rcutus(n) ENDIF ENDDO ENDIF IF ( rcut_match < 0.0_dp ) THEN max_val = -1.0_dp DO n = 1, grid%mesh IF ( grid%r(n) < 5.0_dp & .and. abs ( wfc_ae_recon(n,n_idx) ) > max_val ) THEN rcut_match = grid%r(n) max_val = abs ( wfc_ae_recon(n,n_idx) ) ENDIF ENDDO ! In case over divergence rcut_match = min ( rcut_match, 5.0_dp ) ENDIF ik = 10 DO n = 1, grid%mesh IF ( grid%r(n) < rcut_match ) ik = n ENDDO IF ( verbosity == 'high' ) THEN WRITE ( stdout, * ) " r(cut): ", rcut_match, ik, outer_r_radial_index ENDIF DO n = 1, grid%mesh IF ( grid%r(n) < 15.0 ) THEN outer_r_radial_index = n ENDIF ENDDO lamsq=(lam+0.5_dp)**2 ! ! b) find the value of solution s in the first two points ! b0e=b(0)-e c(1)=0.5_dp*ze2/xl1 c(2)=(c(1)*ze2+b0e)/x4l6 c(3)=(c(2)*ze2+c(1)*b0e+b(1))/x6l12 c(4)=(c(3)*ze2+c(2)*b0e+c(1)*b(1)+b(2))/x8l20 r1 = grid%r(1) r2 = grid%r(2) rr1=(1.0_dp+r1*(c(1)+r1*(c(2)+r1*(c(3)+r1*c(4)))))*r1**(lam+1) rr2=(1.0_dp+r2*(c(1)+r2*(c(2)+r2*(c(3)+r2*c(4)))))*r2**(lam+1) aux(1)=rr1/grid%sqr(1) aux(2)=rr2/grid%sqr(2) DO n=1,grid%mesh al(n)=( (vaux(n)-e)*grid%r2(n) + lamsq )*ddx12 al(n)=1.0_dp-al(n) ENDDO CALL integrate_outward (lam,jam,e,grid%mesh,ndmx,grid,al,b,aux, & betas,ddd,qq,nbf,nwfsx,lls,jjs,ikk,outer_r_radial_index) wfc_ps_recon(:grid%mesh,n_idx) = aux(:grid%mesh) & * sqrt ( grid%r(:grid%mesh) ) DO n = 1, grid%mesh IF ( grid%r(n) > 5.0 ) exit ENDDO IF ( abs ( wfc_ps_recon(ik,n_idx) ) < 1e-5 ) THEN WRITE ( stdout, * ) " Warning: ", wfc_ps_recon(ik,n_idx), ns CALL errore ( "calculate_gipaw_orbitals", & "safer to stop here...", ik ) ENDIF factor = wfc_ae_recon(ik,nstoaets(n_idx)) / wfc_ps_recon(ik,n_idx) wfc_ps_recon(:grid%mesh,n_idx) = wfc_ps_recon(:grid%mesh,n_idx) & * factor IF ( verbosity == 'high' ) THEN WRITE ( stdout, * ) " SCALE: ", & wfc_ae_recon(ik,nstoaets(n_idx)) & / wfc_ps_recon(ik,n_idx), grid%r(ik), factor WRITE ( stdout, * ) " SCALE: ", & wfc_ae_recon(ik+5,nstoaets(n_idx)) & / wfc_ps_recon(ik+5,n_idx),grid%r(ik+5) ALLOCATE ( f_ae(grid%mesh), f_ps(grid%mesh) ) f_ae = wfc_ae_recon(:grid%mesh,nstoaets(n_idx)) ** 2 f_ps = wfc_ps_recon(:grid%mesh,n_idx) ** 2 ! Test the norm nst = ( lam + 1 ) * 2 IF ( verbosity == 'high' ) THEN WRITE ( stdout, '(A,3F12.8)' ) " NORM: ", & int_0_inf_dr ( f_ae, grid, ik, nst ), & int_0_inf_dr ( f_ps, grid, ik, nst ) ENDIF DEALLOCATE ( f_ae, f_ps ) ENDIF ENDDO ENDDO ! from lderivps.f90 IF ( verbosity == 'high' ) THEN WRITE ( stdout, '( 3A )' ) & " ---------------------", & " End of (GI)PAW reconstruction ", & "---------------------" ENDIF END SUBROUTINE calculate_gipaw_orbitals atomic/src/occ_spin.f900000644000077300007730000001711712341332535015536 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine occ_spin(nwf,nwfx,el,nn,ll,oc,isw) !--------------------------------------------------------------- ! ! This routine splits the occupations of the states between spin-up ! and spin down. If the occupations are lower than 2*l+1 it does ! nothing, otherwise 2*l+1 states are assumed with spin up and ! the difference with spin down. ! use kinds, only : DP implicit none integer :: nwf, nwfx, nn(nwfx), ll(nwfx), isw(nwfx) real(DP) :: oc(nwfx) character(len=2) :: el(nwfx) integer :: nwf0, n, n1 logical :: ok nwf0=nwf do n=1,nwf0 if (oc(n) > (2*ll(n)+1)) then ! ! check that the new state is not already available ! do n1=n+1,nwf0 if (el(n1)==el(n)) call errore('occ_spin','wrong occupations',1) enddo ! ! and add it ! nwf=nwf+1 if (nwf > nwfx) call errore('occ_spin','too many wavefunctions',1) el(nwf)=el(n) nn(nwf)=nn(n) ll(nwf)=ll(n) oc(nwf)=oc(n)-2*ll(n)-1 oc(n)=2*ll(n)+1 if (isw(n) == 1) isw(nwf)=2 if (isw(n) == 2) isw(nwf)=1 else ok=.true. do n1=1,nwf0 if (n1 /= n) ok=ok.and.(el(n1) /= el(n)) enddo if (ok) then nwf=nwf+1 if (nwf > nwfx) & & call errore('occ_spin','too many wavefunctions',1) el(nwf)=el(n) nn(nwf)=nn(n) ll(nwf)=ll(n) oc(nwf)=0.0_dp if (oc(n)<0.0_dp) oc(nwf)=oc(n) if (isw(n) == 1) isw(nwf)=2 if (isw(n) == 2) isw(nwf)=1 endif endif enddo return end subroutine occ_spin ! subroutine occ_spinorb(nwf,nwfx,el,nn,ll,jj,oc,isw,rel_dist) ! ! This subroutine splits the states according to their j as needed to ! make a spin orbit calculation. ! use kinds, only : DP implicit none integer :: nwf, nwfx, nn(nwfx), ll(nwfx), isw(nwfx) real(DP) :: oc(nwfx), jj(nwfx) character(len=2) :: el(nwfx) character(len=20) :: rel_dist integer :: nwftot, nwf0, n, m logical :: ok nwftot=0 do n=1,nwf nwftot=nwftot+1 if (ll(n).gt.0 .and. abs(jj(n)).lt.1.e-2_dp) nwftot=nwftot+1 enddo ok=.true. nwf0=nwf do n=1,nwftot if (ok) then if (ll(n).gt.0.and.abs(jj(n)).lt.1.e-2_dp) then ok=.false. jj(n)=ll(n)-0.5_dp nwf0=nwf0+1 if (nwf0.gt.nwfx) call errore('occ_spinorb','too many wfc',1) do m=nwf0-1,n+1,-1 nn(m+1)=nn(m) ll(m+1)=ll(m) jj(m+1)=jj(m) el(m+1)=el(m) isw(m+1)=isw(m) oc(m+1)=oc(m) enddo nn(n+1)=nn(n) ll(n+1)=ll(n) jj(n+1)=ll(n)+0.5_dp el(n+1)=el(n) isw(n+1)=isw(n) if (oc(n).gt.-1.e-3_dp) then if (rel_dist=='average'.or.rel_dist=='AVERAGE' & .or.rel_dist=='Average') then oc(n+1)=oc(n)*(2.0_DP*(ll(n)+1))/(2.0_DP*(2*ll(n)+1)) oc(n)=oc(n)*(2.0_DP*ll(n))/(2.0_DP*(2*ll(n)+1)) else oc(n+1)=max(0.0_dp,oc(n)-min(2.0_dp*ll(n),oc(n))) oc(n)=min(2.0_dp*ll(n),oc(n)) endif else oc(n+1)=oc(n) endif else if (abs( jj(n) ).lt. 1.e-2_dp) jj(n)=0.5_dp endif else ok=.true. endif enddo nwf=nwf0 return end subroutine occ_spinorb !--------------------------------------------------------------- subroutine occ_spinorbps(nwf,nwfx,el,nn,ll,jj,oc,rcut,rcutus,enls,isw,rel_dist) !--------------------------------------------------------------- ! ! This subroutine splits the states according to their j as needed to ! make a spin orbit calculation. ! use kinds, only : DP implicit none integer :: nwf, nwfx, nn(nwfx), ll(nwfx), isw(nwfx) real(DP) :: oc(nwfx), jj(nwfx), rcut(nwfx), rcutus(nwfx), enls(nwfx) character(len=2) :: el(nwfx) character(len=20) :: rel_dist integer :: nwftot, nwf0, n, m logical :: ok nwftot=0 do n=1,nwf nwftot=nwftot+1 if (ll(n).gt.0.and.abs(jj(n)).lt.1.e-2_dp) nwftot=nwftot+1 enddo ok=.true. nwf0=nwf do n=1,nwftot if (ok) then if (ll(n).gt.0.and.abs(jj(n)).lt.1.e-2_dp) then ok=.false. jj(n)=ll(n)-0.5_dp nwf0=nwf0+1 if (nwf0.gt.nwfx) call errore('occ_spinorbps','too many wfc',1) do m=nwf0-1,n+1,-1 nn(m+1)=nn(m) ll(m+1)=ll(m) jj(m+1)=jj(m) el(m+1)=el(m) isw(m+1)=isw(m) oc(m+1)=oc(m) rcut(m+1)=rcut(m) rcutus(m+1)=rcutus(m) enls(m+1)=enls(m) enddo nn(n+1)=nn(n) ll(n+1)=ll(n) jj(n+1)=ll(n)+0.5_dp el(n+1)=el(n) rcut(n+1)=rcut(n) rcutus(n+1)=rcutus(n) enls(n+1)=enls(n) isw(n+1)=isw(n) if (rel_dist=='average'.or.rel_dist=='AVERAGE' & .or.rel_dist=='Average') then oc(n+1)=oc(n)*(2.0_DP*(ll(n)+1))/(2.0_DP*(2*ll(n)+1)) oc(n)=oc(n)*(2.0_DP*ll(n))/(2.0_DP*(2*ll(n)+1)) else oc(n+1)=max(0.0_dp,oc(n)-min(2.0_dp*ll(n),oc(n))) oc(n)=min(2.0_dp*ll(n),oc(n)) endif else if (abs(jj(n)).lt.1.e-2_dp) jj(n)=0.5_dp endif else ok=.true. endif enddo nwf=nwf0 return end subroutine occ_spinorbps !--------------------------------------------------------------- subroutine occ_spin_tot(nwf,nwfx,el,nn,ll,oc,isw,enl,psi) !--------------------------------------------------------------- ! ! This routine is similar to occ_spin, but updates also energies ! and wavefunctions for frozen_core calculations ! use radial_grids, only : ndmx use kinds, only : DP implicit none integer :: nwf, nwfx, nn(nwfx), ll(nwfx), isw(nwfx) real(DP) :: oc(nwfx), enl(nwfx), psi(ndmx,2,nwfx) character(len=2) :: el(nwfx) integer :: nwf0, n, n1 logical :: ok nwf0=nwf do n=1,nwf0 if (oc(n) > (2*ll(n)+1)) then ! ! check that the new state is not already available ! do n1=n+1,nwf0 if (el(n1)==el(n)) call errore('occ_spin_tot','wrong occupations',1) enddo ! ! and add it ! nwf=nwf+1 if (nwf > nwfx) call errore('occ_spin_tot','too many wavefunctions',1) el(nwf)=el(n) nn(nwf)=nn(n) ll(nwf)=ll(n) oc(nwf)=oc(n)-2*ll(n)-1 oc(n)=2*ll(n)+1 if (isw(n) == 1) isw(nwf)=2 if (isw(n) == 2) isw(nwf)=1 enl(nwf)=enl(n) psi(:,1,nwf)=psi(:,1,n) else ok=.true. do n1=1,nwf0 if (n1 /= n) ok=ok.and.(el(n1) /= el(n)) enddo if (ok) then nwf=nwf+1 if (nwf > nwfx) & & call errore('occ_spin_tot','too many wavefunctions',1) el(nwf)=el(n) nn(nwf)=nn(n) ll(nwf)=ll(n) oc(nwf)=0.0_dp if (oc(n)<0.0_DP) oc(nwf)=oc(n) if (isw(n) == 1) isw(nwf)=2 if (isw(n) == 2) isw(nwf)=1 enl(nwf)=enl(n) psi(:,1,nwf)=psi(:,1,n) endif endif enddo return end subroutine occ_spin_tot ! atomic/src/vdpack.f900000644000077300007730000000272612341332535015211 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! packs the potential and d coefficients into one array ! TEMPORARY: should be merged with vpack ! subroutine vdpack (ndim, ndimx, nwf, nwfx, nspin, v, d, vd, sflag) use kinds, ONLY: DP implicit none integer :: ndim, ndimx, nwf, nwfx, nspin, is, n, i, ns, ns1 character(len=4) :: sflag real(DP) :: v(ndimx,2), d(nwfx,nwfx,2), vd(ndimx*2+nwfx*nwfx*2) select case (sflag) case ("PACK") i=1 do is=1, nspin do n=1, ndim vd(i)=v(n,is) i=i+1 end do do ns=1, nwf do ns1=1, nwf vd(i)=d(ns,ns1,is) i=i+1 end do end do end do case ("UNDO") i=1 do is=1, nspin do n=1, ndim v(n,is)=vd(i) i=i+1 end do do ns=1, nwf do ns1=1, nwf d(ns,ns1,is)=vd(i) i=i+1 end do end do end do case default call errore ('vdpack', ' wrong flag ', 1) end select return end subroutine vdpack atomic/src/intref.f900000644000077300007730000000447312341332535015231 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine intref(lam,e,mesh,grid,vpot,ze2,chi) !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation ! computing logarithmic derivatives ! thresh dermines the absolute accuracy for the eigenvalue ! ! ! use kinds, only : DP use radial_grids, only: radial_grid_type, series implicit none type(radial_grid_type), intent(in):: grid integer :: & mesh, & ! the mesh size lam ! the angular momentum real(DP) :: & vpot(mesh), & ! the local potential chi(mesh), & ! the solution ze2, & ! the nuclear charge in Ry units e ! the eigenvalue integer :: & ierr, & ! used to control allocation n ! generic counter real(DP) :: & lamsq, & ! combined angular momentum b(0:3),c(4) ! used for starting guess of the solution real(DP),allocatable :: & al(:) ! the known part of the differential equation if (mesh.gt.grid%mesh) & call errore('intref','mesh dimension is too large',1) allocate(al(mesh),stat=ierr) do n=1,4 al(n)=vpot(n)-ze2/grid%r(n) enddo call series(al,grid%r,grid%r2,b) lamsq=(lam+0.5_DP)**2 ! ! b) find the value of solution s in the first two points ! call start_scheq( lam, e, b, grid, ze2, chi ) do n=1,mesh al(n)=( (vpot(n)-e)*grid%r2(n) + lamsq )*grid%dx**2/12.0_DP al(n)=1.0_DP-al(n) enddo ! ! Integrate forward the equation: ! c) integrate the equation from 0 to matching radius ! do n=2,mesh-1 chi(n+1)=((12.0_DP-10.0_DP*al(n))*chi(n) -al(n-1)*chi(n-1))/al(n+1) enddo ! ! set the correct r dependence ! do n=1,mesh chi(n)= chi(n)*grid%sqr(n) enddo deallocate(al) return end subroutine intref atomic/src/descreening.f900000644000077300007730000000743012341332535016224 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine descreening !-------------------------------------------------------------------------- ! ! This routine descreens the local potential and the ddd ! coefficients (the latter only in the US case) ! The charge density is computed with the test configuration, ! not the one used to generate the pseudopotential ! use kinds, only: dp use io_global, only : stdout, ionode, ionode_id use mp, only : mp_bcast use mp_world, only : world_comm use radial_grids, only: ndmx use ld1_parameters, only: nwfsx use ld1inc, only: grid, nlcc, vxt, lsd, vpstot, vpsloc, file_screen, & vh, enne, rhoc, latt, rhos, enl, & nbeta, bmat, qvan, qvanl, jjs, lls, ikk, pseudotype, & nwfts, enlts, octs, llts, jjts, phits, nstoaets, lpaw, & which_augfun implicit none integer :: & ns, & ! counter on pseudo functions ns1, & ! counter on pseudo functions ib,jb, & ! counter on beta functions lam ! the angular momentum real(DP) :: & vaux(ndmx,2) ! work space real(DP), external :: int_0_inf_dr ! the integral function real(DP), parameter :: & thresh= 1.e-12_dp ! threshold for selfconsistency integer :: & n, nst, iwork(nwfsx), ios, nerr ! ! descreening the local potential: NB: this descreening is done with ! the occupation of the test configuration. This is required ! for pseudopotentials with semicore states. In the other cases ! a test configuration equal to the one used for pseudopotential ! generation is strongly suggested ! do n=1,nwfts enlts(n)=enl(nstoaets(n)) enddo ! ! compute the pseudowavefunctions in the test configuration ! call ascheqps_drv(vpsloc, 1, thresh, .false., nerr) ! ! descreening the D coefficients ! if (pseudotype.eq.3) then do ib=1,nbeta do jb=1,ib if (lls(ib).eq.lls(jb).and.abs(jjs(ib)-jjs(jb)).lt.1.e-7_dp) then lam=lls(ib) nst=(lam+1)*2 IF (which_augfun=='PSQ') then do n=1,ikk(ib) vaux(n,1)=qvanl(n,ib,jb,0)*vpsloc(n) enddo ELSE do n=1,ikk(ib) vaux(n,1)=qvan(n,ib,jb)*vpsloc(n) enddo ENDIF bmat(ib,jb)= bmat(ib,jb) & - int_0_inf_dr(vaux(1,1),grid,ikk(ib),nst) endif bmat(jb,ib)=bmat(ib,jb) enddo enddo write(stdout,'(/5x,'' The ddd matrix'')') do ns1=1,nbeta write(stdout,'(6f12.5)') (bmat(ns1,ns),ns=1,nbeta) enddo endif ! ! descreening the local pseudopotential ! iwork=1 call chargeps(rhos,phits,nwfts,llts,jjts,octs,iwork) call new_potential(ndmx,grid%mesh,grid,0.0_dp,vxt,lsd,nlcc,latt,enne,& rhoc,rhos,vh,vaux,1) do n=1,grid%mesh vpstot(n,1)=vpsloc(n) vpsloc(n)=vpsloc(n)-vaux(n,1) enddo if (file_screen .ne.' ') then if (ionode) & open(unit=20,file=file_screen, status='unknown', iostat=ios, err=100 ) 100 call mp_bcast(ios, ionode_id, world_comm) call errore('descreening','opening file'//file_screen,abs(ios)) if (ionode) then do n=1,grid%mesh write(20,'(i5,7e12.4)') n,grid%r(n), vpsloc(n)+vaux(n,1), & vpsloc(n), vaux(n,1), rhos(n,1) enddo close(20) endif endif return end subroutine descreening atomic/src/start_potps.f900000644000077300007730000000675712341332535016333 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine start_potps !--------------------------------------------------------------- ! ! This routine computes an initial estimate of the screening ! potential ! use kinds, only : dp use radial_grids, only : ndmx use io_global, only : stdout use ld1inc, only : grid, nspin, lsd, nlcc, latt, enne, rhos, rhoc, & nwfts, llts, jjts, octs, iswts, phits, & vxt, vh, vpstot, vpsloc implicit none integer :: & is, & ! counter on spin n ! counter on mesh points real(DP) :: & vnew(ndmx,2) ! the potential ! ! compute an initial estimate of the potential ! call chargeps(rhos,phits,nwfts,llts,jjts,octs,iswts) call new_potential(ndmx,grid%mesh,grid,0.0_dp,vxt,lsd,nlcc, & latt,enne,rhoc,rhos,vh,vnew,1) do is=1,nspin do n=1,grid%mesh vpstot(n,is)=vpsloc(n)+vnew(n,is) ! if (is.eq.1) & ! write(stdout,'(3f25.16)') grid%r(n), rhos(n,1),vpstot(n,1) ! if (is.eq.2.and.nspin.eq.2) & ! write(stdout,'(3f25.16)') 2.0_dp*rhos(n,1),vpstot(n,1),vpstot(n,2) enddo enddo ! ! screening the D coefficients ! call newd_at ( ) ! return end subroutine start_potps subroutine guess_initial_wfc() ! ! This subroutine guess some initial wavefunction for the test configuration ! use kinds, only : DP use radial_grids, only : ndmx use ld1inc, only: nwfts, octs, llts, jjts, nstoaets, rcutts, rcutusts, grid, & lpaw, psi, lpaw, tm, enlts, elts, phits, pseudotype, iswitch implicit none integer :: & ns,n, & ! counters lam, & ! angular momentum nwf0, & ! all-electron state ik,ikus ! points on the mesh real(DP) :: psi_in(ndmx), xc(8) do ns=1,nwfts if (octs(ns).gt.0.0_dp) then lam=llts(ns) nwf0=nstoaets(ns) ! ! compute the ik closer to r_cut ! ik=0 ikus=0 ! write(6,*) ns, lam, rcutts(ns), rcutusts(ns) do n=1,grid%mesh if (grid%r(n).lt.rcutts(ns)) ik=n if (grid%r(n).lt.rcutusts(ns)) ikus=n enddo if (mod(ik,2).eq.0) ik=ik+1 if (mod(ikus,2).eq.0) ikus=ikus+1 if (ikus.gt.grid%mesh) & call errore('starting potential','ik is wrong ',1) ! ! compute the phi functions ! if (lpaw) then phits(:,ns)=psi(:,1,nwf0) else if (tm.or.(pseudotype<3.and.iswitch==2)) then call compute_phi_tm(lam,ik,psi(1,1,nwf0),phits(1,ns),0,xc, & enlts(ns),elts(ns)) else call compute_phi(lam,ik,psi(1,1,nwf0),phits(1,ns),xc,0,octs(ns), & enlts(ns),' ') endif endif if (pseudotype.eq.3) then ! ! US only on the components where ikus <> ik ! psi_in(:)=phits(:,ns) if (ikus.ne.ik.or.lpaw) call compute_phius(lam,ikus,psi_in, & phits(1,ns),xc,0,' ') endif call normalize(phits(1,ns),llts(ns),jjts(ns), ns) else phits(:,ns)=0.0_dp endif enddo return end subroutine guess_initial_wfc atomic/src/sic_correction.f900000644000077300007730000000430612341332535016742 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine sic_correction(n,vhn1,vhn2,egc) !--------------------------------------------------------------- ! set up the orbital-dependent selfconsistent potential generated ! by the n-th wavefunction - for self-interaction correction ! use kinds, only : dp use radial_grids, only : ndmx use constants, only: e2, fpi use ld1inc, only : nspin, lsd, rel, nlcc, rhoc, grid, psi use funct, only: dft_is_gradient, exc_t, vxc_t use radial_grids, only: hartree implicit none integer :: n real(DP):: vhn1(ndmx),vhn2(ndmx), egc(ndmx) REAL(dp) :: & ! compatibility with metaGGA - not yet used tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp ! integer :: i real(DP):: rh(2), rhc, vxcp(2) real(DP):: vgc(ndmx,2), egc0(ndmx), rhotot(ndmx,2) logical :: gga vhn1=0.0_dp vhn2=0.0_dp gga=dft_is_gradient() nspin=1 if (lsd.eq.1) nspin=2 ! ! compute hartree potential with the charge of orbital n ! rhotot=0.0_dp if (rel.eq.2) then do i=1,grid%mesh rhotot(i,1)=psi(i,1,n)**2+psi(i,2,n)**2 enddo else do i=1,grid%mesh rhotot(i,1)=psi(i,1,n)**2 enddo endif !call hartree(0,2*(ll(n)+1),grid%mesh,grid,rhotot,vhn1) call hartree(0,2,grid%mesh,grid,rhotot,vhn1) ! ! add exchange and correlation potential: LDA or LSDA terms ! rhc=0.0_dp rh=0.0_dp do i=1,grid%mesh vhn1(i) = e2*vhn1(i) rh(1) = rhotot(i,1)/grid%r2(i)/fpi if (nlcc) rhc = rhoc(i)/grid%r2(i)/fpi call vxc_t(rh,rhc,lsd,vxcp) vhn2(i)= vhn1(i)+vxcp(1) egc(i)= exc_t(rh,rhc,lsd)*rhotot(i,1) end do if (.not.gga) return ! ! add gradient-correction terms to exchange-correlation potential ! egc0=egc call vxcgc ( ndmx, grid%mesh, nspin, grid%r, grid%r2, rhotot, rhoc, & vgc, egc, tau, vtau, 1) do i=1,grid%mesh vhn2(i)=vhn2(i)+vgc(i,1) egc(i)=egc(i)*grid%r2(i)*fpi+egc0(i) enddo return end subroutine sic_correction atomic/src/write_results.f900000644000077300007730000004213112341332535016646 0ustar giannozzgiannozz! ! Copyright (C) 2004-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- subroutine write_results !-------------------------------------------------------------- use radial_grids, only : ndmx use kinds, only : dp use io_global, only : stdout, ionode_id, ionode use mp, only : mp_bcast use mp_world, only : world_comm use constants, only : eps6 use ld1inc, only : title, rel, zed, lsd, nspin, isic, latt, beta, tr2, & grid, enzero, etot, ekin, encl, ehrt, evxt, ecxc, & ehrtcc, ehrtcv, ehrtvv, enclv, enclc, verbosity, & nwf, nn, ll, jj, el, isw, oc, enl, file_wavefunctions, & dhrsic, dxcsic, eps0, iter, psi, rytoev_fact, lsmall, & core_state, ekinc, ekinv, ae_fc_energy, cau_fact, & relpert, evel, edar, eso, noscf, iswitch, rho, & file_charge, max_out_wfc use funct, only : get_iexch, get_dft_name, write_dft_name implicit none integer :: is, i, j, n, m, im(40), ios, counter, ismax real(DP):: work(ndmx), dum, int_0_inf_dr, ravg, r2avg, sij, ene, mm, & sij1, sij2, charge_large, charge_small, work1(ndmx), work2(ndmx) real(DP) :: psiaux(ndmx,max_out_wfc) logical :: ok, oep, print_fc character (len=20) :: dft_name character (len=2) :: elaux(max_out_wfc) character (len=60) :: vstates character (len=256) :: nomefile character (len=6), dimension(2) :: suffix ! ! dft_name = get_dft_name() write(stdout,'(5x,27(''-''),'' All-electron run '',28(''-''),/)') write(stdout,1150) title if(rel.eq.1) write(stdout,'(5x,''scalar relativistic calculation'')') if(rel.eq.2) write(stdout,'(5x,''dirac relativistic calculation'')') 1150 format(5x,a75) if (zed.ne.0.0) write(stdout,1250) zed 1250 format(/5x,'atomic number is',f6.2) write(stdout,2300) dft_name(1:len_trim(dft_name)),lsd,isic,latt,beta,tr2 CALL write_dft_name () 2300 format(5x,'dft =',a,' lsd =',i1,' sic =',i1,' latt =',i1, & ' beta=',f4.2,' tr2=',1pe7.1) write(stdout,1270) grid%mesh,grid%r(grid%mesh),grid%xmin,grid%dx 1270 format(5x,'mesh =',i4,' r(mesh) =',f10.5,' a.u. xmin =',f6.2,' dx =',f8.5) if (rel==0 .and. .not.relpert) then write(stdout,'(5x "1 Ry = ",f12.8, " eV" )') rytoev_fact else write(stdout,'(5x "1 Ry = ",f12.8, " eV, c = ",f12.8 )') rytoev_fact, & cau_fact endif if (rel.lt.2) then write(stdout,1000) 1000 format(/5x, & 'n l nl e(Ry) ',' e(Ha) e(eV)') oep = get_iexch() .eq. 4 if (oep) enl(1:nwf) = enl(1:nwf) - enzero(isw(1:nwf)) do n=1,nwf if (oc(n)>-eps6) then IF (verbosity=='high') THEN write(stdout,1103) & nn(n),ll(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, & enl(n)*rytoev_fact ELSE write(stdout,1100) & nn(n),ll(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, & enl(n)*rytoev_fact ENDIF !!! relativistic perturbative terms if (verbosity=='high'.and.relpert) then if(rel.eq.0) write(stdout,1102) & "-E_vel",evel(n),evel(n)*0.5_dp,evel(n)*rytoev_fact if(rel.eq.0) write(stdout,1102) & "-E_Dar",edar(n),edar(n)*0.5_dp,edar(n)*rytoev_fact if(rel.eq.0 .and. ll(n).gt.0) write(stdout,1102) & "-E_S-O",eso(n),eso(n)*0.5_dp,eso(n)*rytoev_fact endif !!! endif enddo !!! 1102 format(18x,a6,f15.4,f15.4,f15.4) !!! if (oep) then enl(1:nwf) = enl(1:nwf) + enzero(isw(1:nwf)) write(stdout,*) !!1100 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4) write(stdout,'(5x,a)') "OEP WARNING: printed eigenvalues were shifted by" if (nspin==1) write(stdout,'(17x,a,3f15.4)') ( "shift :", & enzero(is), enzero(is)*0.5_dp, & enzero(is)*rytoev_fact, is=1,nspin) if (nspin==2) write(stdout,'(8x,a,i2,3x,a,3f15.4)') ( "spin",is,"shift :", & enzero(is), enzero(is)*0.5_dp, & enzero(is)*rytoev_fact, is=1,nspin) end if else write(stdout,1001) 1001 format(/5x, & 'n l j nl e(Ry) ',' e(Ha) e(eV)') write(stdout,'(5x,"Spin orbit split results")') do n=1,nwf IF (verbosity=='high') THEN if (oc(n)>-eps6) write(stdout,1123) & nn(n),ll(n),jj(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, & enl(n)*rytoev_fact ELSE if (oc(n)>-eps6) write(stdout,1120) & nn(n),ll(n),jj(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, & enl(n)*rytoev_fact ENDIF enddo write(stdout,'(5x,"Averaged results")') ok=.true. do n=1,nwf if (ll(n).gt.0.and.ok) then if (oc(n)+oc(n+1)>-eps6) then ene=(enl(n)*2.0_dp*ll(n) & + enl(n+1)*(2.0_dp*ll(n)+2.0_dp))/(4.0_dp*ll(n)+2.0_dp) IF (verbosity=='high') THEN write(stdout,1103) nn(n),ll(n),el(n),isw(n),oc(n)+oc(n+1), & ene, ene*0.5_dp, ene*rytoev_fact ELSE write(stdout,1100) nn(n),ll(n),el(n),isw(n),oc(n)+oc(n+1), & ene, ene*0.5_dp, ene*rytoev_fact ENDIF ok=.false. endif elseif (ll(n)==0) then if ( oc(n) > -eps6 ) then IF (verbosity=='high') THEN write(stdout,1103) nn(n),ll(n),el(n),isw(n),oc(n), & enl(n), enl(n)*0.5_dp, enl(n)*rytoev_fact ELSE write(stdout,1100) nn(n),ll(n),el(n),isw(n),oc(n), & enl(n), enl(n)*0.5_dp, enl(n)*rytoev_fact ENDIF ok=.true. endif else ok=.true. endif enddo endif !!! !!! eigenvalues with perturbative relativistic corrections !!! if ( relpert ) then ! write(stdout,'(/,5x,a)') & "relativistic eigenvalues in first order perturbation theory" write(stdout,1001) do n=1,nwf if (oc(n)>-eps6) then if (ll(n).gt.0) then ! j = l-1/2 ene = enl(n) - evel(n) - edar(n) + eso(n)*real(ll(n)+1,DP) IF (verbosity=='high') THEN write(stdout,1124) & nn(n),ll(n),ll(n)-0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ELSE write(stdout,1121) & nn(n),ll(n),ll(n)-0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ENDIF ! j = l+1/2 ene = enl(n) - evel(n) - edar(n) - eso(n)*real(ll(n),DP) IF (verbosity=='high') THEN write(stdout,1124) & nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ELSE write(stdout,1121) & nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ENDIF ! avrebbe senso lasciare le occupazioni? else ! j = l+1/2 ene = enl(n) - evel(n) - edar(n) IF (verbosity=='high') THEN write(stdout,1124) & nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ELSE write(stdout,1121) & nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),& ene,ene*0.5_dp, ene*rytoev_fact ENDIF endif endif enddo ! endif 1121 format(4x,2i2,f4.1,1x,a2,i2,7x,f15.4,f15.4,f15.4) 1124 format(4x,2i2,f4.1,1x,a2,i2,7x,f18.9,f18.9,f15.7) !!! 1100 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4) 1120 format(4x,2i2,f4.1,1x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4) 1103 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f18.9,f18.9,f15.7) 1123 format(4x,2i2,f4.1,1x,a2,i2,'(',f5.2,')',f18.9,f18.9,f15.7) if (noscf) goto 500 write(stdout,1200) eps0, iter 1200 format(/5x,'final scf error: ',1pe8.1,' reached in ',i3,' iterations') print_fc=(verbosity=='high'.and.iswitch>1) write(stdout,*) if (print_fc) then vstates=' ' do n=1,nwf if (.not.core_state(n)) vstates=TRIM(vstates)//el(n)//"," enddo write(stdout,'(5x,"The valence states are: ", a60,/)') vstates endif if (print_fc) write(6,'(5x,"Total energy of the atom:",/)') write(stdout,'(5x,''Etot ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & etot, etot*0.5_dp, etot*rytoev_fact if (lsd.eq.1) then mm=0.d0 do n=1,nwf if (oc(n).gt.0.0_dp) then if (isw(n).eq.1) mm=mm+oc(n) if (isw(n).eq.2) mm=mm-oc(n) endif enddo write(stdout,'(5x,''Total magnetization:'',f8.2,'' Bohr mag. '')') mm endif if (print_fc) write(stdout,'(/,5x,"Kinetic energy:")') write(stdout,'(/,5x,''Ekin ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')')& ekin, ekin*0.5_dp, ekin*rytoev_fact if (print_fc) then write(stdout,'(5x,''Ekinc='',f15.6,'' Ry,'',f15.6,'' Ha,''& &,f15.6,'' eV'')')& ekinc, ekinc*0.5_dp, ekinc*rytoev_fact write(stdout,'(5x,''Ekinv='',f15.6,'' Ry,'',f15.6,'' Ha,''& &,f15.6,'' eV'')')& ekinv, ekinv*0.5_dp, ekinv*rytoev_fact write(stdout,*) endif if (print_fc) write(6,'(/,5x,"Interaction between the nucleus and & &the electrons:",/)') write(stdout,'(5x,''Encl ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')')& encl, encl*0.5_dp, encl*rytoev_fact if (print_fc) then write(stdout,& '(5x,''Enclc='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & enclc, enclc*0.5_dp, enclc*rytoev_fact write(stdout,& '(5x,''Enclv='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & enclv, enclv*0.5_dp, enclv*rytoev_fact write(stdout,*) endif if (print_fc) write(6,'(/,5x,"Hartree energy:",/)') write(stdout,'(5x,''Eh ='',f15.6,'' Ry,'',f15.6, '' Ha,'',f15.6,'' eV'')') & ehrt, ehrt*0.5_dp, ehrt*rytoev_fact if (print_fc) then write(stdout,& '(5x,''Ehcc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & ehrtcc, ehrtcc*0.5_dp, ehrtcc*rytoev_fact write(stdout,& '(5x,''Ehcv ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & ehrtcv, ehrtcv*0.5_dp, ehrtcv*rytoev_fact write(stdout,& '(5x,''Ehvv ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & ehrtvv, ehrtvv*0.5_dp, ehrtvv*rytoev_fact write(stdout,*) endif if (print_fc) write(stdout, '(/,5x,''Exchange and correlation energy:'',/)') write(stdout,& '(5x,''Exc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & ecxc, ecxc*0.5_dp, ecxc*rytoev_fact if (print_fc) write(stdout,*) if (ABS(evxt)>0.0_DP) then if (verbosity=='high') & write(stdout, '(/,5x,''Interaction with the external potential:'')') write(stdout,& '(5x,''Evxt ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & evxt, evxt*0.5_dp, evxt*rytoev_fact endif if (print_fc) then write(stdout, '(/,5x,''Estimated frozen-core energy from all-electron calculation:'')') write(stdout, '(5x,''Efc = Ekinv + Enclv + Ehvv + Ehcv + Exc'')') write(stdout, '(5x,''Ed = Etot - Efc'',/)') write(stdout,& '(5x,''Efc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & ae_fc_energy, ae_fc_energy*0.5_dp, ae_fc_energy*rytoev_fact write(stdout,& '(5x,''Ed ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') & etot-ae_fc_energy, (etot-ae_fc_energy)*0.5_dp, (etot-ae_fc_energy)*rytoev_fact endif if (isic.ne.0) then write(stdout,*) write(stdout,'(5x,"SIC information:")') write(stdout,1300) dhrsic, dhrsic*0.5_dp, dhrsic*rytoev_fact write(stdout,2310) dxcsic, dxcsic*0.5_dp, dxcsic*rytoev_fact write(stdout,2320) dxcsic+dhrsic,(dxcsic+dhrsic)*0.5_dp, & (dxcsic+dhrsic)*rytoev_fact write(stdout,*) write(stdout,2311) ecxc-dxcsic-dhrsic, & & (ecxc-dxcsic-dhrsic)*0.5_dp, (ecxc-dxcsic-dhrsic)*rytoev_fact write(stdout,2312) ecxc-dhrsic, & & (ecxc-dhrsic)*0.5_dp, (ecxc-dhrsic)*rytoev_fact write(stdout,2313) ehrt+dhrsic, & & (ehrt+dhrsic)*0.5_dp, (ehrt+dhrsic)*rytoev_fact 1300 format(5x,'Esich=',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV') 2310 format(5x,'Esicxc=',f14.6,' Ry,',f15.6,' Ha,',f15.6,' eV') 2311 format(5x,'tot-Exc=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV') 2312 format(5x,'int-Exc=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV') 2313 format(5x,'int-Eh=',f14.6,' Ry,',f15.6,' Ha,',f15.6,' eV') 2320 format(5x,'Esictot=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV') endif 500 continue write(stdout,1310) 1310 format(//5x,'normalization and overlap integrals'/) do i=1,nwf dum=0.0_dp do m=1,grid%mesh dum=max(dum,abs(psi(m,1,i))) if(dum.eq.abs(psi(m,1,i)))im(i)=m enddo enddo charge_large=0.0_DP charge_small=0.0_DP do i=1,nwf do j=i,nwf if (ll(i)==ll(j).and.jj(i)==jj(j).and.isw(i).eq.isw(j).and. & oc(i).ge.-1.d-12.and.oc(j).ge.-1.d-12) then if (rel<2) then do m=1,grid%mesh work(m)=psi(m,1,i)*psi(m,1,j) enddo else do m=1,grid%mesh work(m)=psi(m,1,i)*psi(m,1,j)+psi(m,2,i)*psi(m,2,j) enddo if (i==j) then do m=1,grid%mesh work1(m)=psi(m,1,i)*psi(m,1,j) work2(m)=psi(m,2,i)*psi(m,2,j) enddo endif endif sij = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+2) if (i.eq.j) then do m=1,grid%mesh work(m)=work(m)*grid%r(m) enddo ravg = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+3) do m=1,grid%mesh work(m)=work(m)*grid%r(m) enddo r2avg = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+4) write(stdout,1400) el(i),el(j),sij, ravg, r2avg, grid%r(im(i)) IF (rel==2.and.verbosity=='high') THEN sij1 = int_0_inf_dr(work1,grid,grid%mesh,2*ll(i)+2) sij2 = int_0_inf_dr(work2,grid,grid%mesh,2*ll(i)+2) WRITE(stdout,'(5x,"LC norm =",f12.8,& &" + SC norm =",f12.8," =",f12.8 )') sij1, sij2,& sij1+sij2 charge_large=charge_large + oc(i)*sij1 charge_small=charge_small + oc(i)*sij2 ENDIF else write(stdout,1401) el(i),el(j),sij endif endif enddo enddo 1400 format(5x,'s(',a2,'/',a2,') =',f10.6,2x, & ' =',f9.4,2x,' =',f10.4,2x,'r(max) =',f9.4) 1401 format(5x,'s(',a2,'/',a2,') =',f10.6) IF (rel==2.and.verbosity=='high'.and..not.noscf) & write(stdout,'(/,5x,"LC charge =",f12.8," + SC charge =",& & f12.8," =",f12.8)') charge_large, charge_small, & charge_large+charge_small if (file_wavefunctions.ne.' ') then nomefile=TRIM(file_wavefunctions) suffix(1) = ' ' ismax=1 if (rel == 2 .and. lsmall ) then suffix(2) = '.small' ismax=2 else if ( rel < 2 .and. nspin == 2 ) then suffix(1) = '.up' suffix(2) = '.dw' ismax=2 end if do is=1,ismax nomefile=TRIM(file_wavefunctions)//TRIM(suffix(is)) counter=1 if ( rel < 2 ) then do i=nwf,1,-1 if ( isw(i)==is ) then elaux(counter)=el(i) psiaux(:,counter)=psi(:,1,i) counter=counter+1 if (counter>max_out_wfc) exit end if enddo else do i=nwf,1,-1 elaux(counter)=el(i) psiaux(:,counter)=psi(:,is,i) counter=counter+1 if (counter>max_out_wfc) exit enddo endif call write_wfcfile(nomefile,psiaux,elaux,counter-1) enddo endif if (file_charge.ne.' ') then if (ionode) & open(unit=20,file=file_charge, status='unknown', iostat=ios, err=100 ) 100 call mp_bcast(ios, ionode_id, world_comm) call errore('write_results','opening file'//file_charge,abs(ios)) if (ionode) then IF (lsd<1) THEN do n=1,grid%mesh write(20,'(2e20.9)') grid%r(n), rho(n,1) enddo ELSE do n=1,grid%mesh write(20,'(3e20.9)') grid%r(n), rho(n,1), rho(n,2) enddo ENDIF close(20) endif endif write(stdout,'(/,5x,24(''-''), '' End of All-electron run '',24(''-''),/)') return end subroutine write_results atomic/src/ascheqps_drv.f900000644000077300007730000000670012341332535016417 0ustar giannozzgiannozz! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------------- subroutine ascheqps_drv(veff, ncom, thresh, flag_all, nerr) !-------------------------------------------------------------------------- ! ! This routine is a driver that calculates for the test ! configuration the solutions of the Kohn and Sham equation ! with a fixed pseudo-potential. The potentials are assumed ! to be screened. The effective potential veff is given in input. ! The output wavefunctions are written in phits and are normalized. ! If flag is .true. compute all wavefunctions, otherwise only ! the wavefunctions with positive occupation. ! use kinds, only: dp use ld1_parameters, only: nwfsx use radial_grids, only: ndmx use ld1inc, only: grid, pseudotype, rel, & lls, jjs, qq, ikk, ddd, betas, nbeta, vnl, & nwfts, iswts, octs, llts, jjts, nnts, enlts, phits implicit none integer :: & nerr, & ! control the errors of the routine ascheqps ncom ! number of components of the pseudopotential real(DP) :: & veff(ndmx,ncom) ! work space for writing the potential logical :: flag_all ! if true calculates all the wavefunctions integer :: & ns, & ! counter on pseudo functions is, & ! counter on spin nbf, & ! auxiliary nbeta n, & ! index on r point nstop, & ! errors in each wavefunction ind real(DP) :: & vaux(ndmx,2) ! work space for writing the potential real(DP) :: thresh ! threshold for selfconsistency ! ! compute the pseudowavefunctions in the test configuration ! if (pseudotype.eq.1) then nbf=0 else nbf=nbeta endif nerr=0 do ns=1,nwfts if ( octs(ns) > 0.0_dp .or. ( octs(ns) > -1.0_dp .and. flag_all ) ) then is=iswts(ns) if (ncom==1.and.is==2) call errore('ascheqps_drv','incompatible spin',1) if (pseudotype == 1) then if ( rel < 2 .or. llts(ns) == 0 .or. & abs(jjts(ns)-llts(ns)+0.5_dp) < 0.001_dp) then ind=1 else if ( rel == 2 .and. llts(ns) > 0 .and. & abs(jjts(ns)-llts(ns)-0.5_dp) < 0.001_dp) then ind=2 else call errore('ascheqps_drv','unexpected case',1) endif do n=1,grid%mesh vaux(n,is)=veff(n,is)+vnl(n,llts(ns),ind) enddo else do n=1,grid%mesh vaux(n,is)=veff(n,is) enddo endif call ascheqps(nnts(ns),llts(ns),jjts(ns),enlts(ns),grid%mesh,ndmx,& grid,vaux(1,is),thresh,phits(1,ns),betas,ddd(1,1,is),qq,nbf, & nwfsx,lls,jjs,ikk,nstop) ! write(6,*) ns, nnts(ns),llts(ns), jjts(ns), enlts(ns) ! ! normalize the wavefunctions ! call normalize(phits(1,ns),llts(ns),jjts(ns), ns) ! ! not sure whether the "best" error code should be like this: ! IF ( octs(ns) > 0.0_dp ) nerr = nerr + nstop ! i.e. only for occupied states, or like this: nerr = nerr + nstop endif enddo return end subroutine ascheqps_drv atomic/src/el_config.f900000644000077300007730000003042612341332535015664 0ustar giannozzgiannozz! ! Copyright (C) 2004-2005 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine el_config & ( config, rel, lsd, all_elec, nwf, el, nn, ll, oc, isw, jj) !--------------------------------------------------------------- ! ! read electronic configuration from string "config" ! example: config = '[Ar] 3d10 4s2 4p2.5' ! Replicated wavefunctions are allowed and correspond to: ! spin-up, spin-down for lsd; ! j=l-1/2, j=j+1/2 for relativistic calculation and l > 0 ; ! error in all other cases ! See file INPUT_LD1 for full syntax ! use kinds, only: dp use ld1_parameters use io_global, only : qestdin implicit none ! input: electronic configuration character(len=*), intent(in):: config logical, intent(in) :: all_elec integer, intent(in) :: lsd, rel ! output: atomic states character(len=2), intent(out) :: el(nwfx) integer, intent(out) :: nwf, nn(nwfx), ll(nwfx), isw(nwfx) real(DP), intent(out) :: oc(nwfx), jj(nwfx) ! local variables logical :: toomany integer :: i, n, l, len, n0, first, start(nwfx), finish(nwfx) character :: occup*10, core*2, prev*1, curr*1 character(len=1), external :: capital ! core states character(len=2) :: elc(15) integer :: nwfc, nnc(15), llc(15) real(DP) :: occ(15) data elc/'1S','2S','2P','3S','3P','4S','4P','3D','5S','5P','4D', & & '6S','5D','4F','6P'/ data nnc/1 ,2 ,2 ,3 ,3 ,4 ,4 ,3 ,5 ,5 ,4 ,6 ,5 ,4 ,6 / data llc/0, 0, 1, 0, 1, 0, 1, 2, 0, 1, 2, 0, 2, 3 ,1 / data occ/2.0,2.0,6.0,2.0,6.0,2.0,6.0,10.0,2.0,6.0,10.0,2.0,10.0,14.0,6.0/ ! ! len is the length of the string, excluding trailing blanks ! len=len_trim(config) if (len == 0) call errore('el_config','empty string',1) ! ! first is the position of the first nonblank character in the string ! do first=1,len if (config(first:first) /= ' ') go to 10 end do 10 continue ! ! find core wavefunctions (if any) ! if (all_elec .and. & & config(first :first ) == '[' .and. & & config(first+3:first+3) == ']') then core = config(first+1:first+2) if (core == 'He'.or.core == 'he'.or.core == 'HE') then nwfc =1 else if (core == 'Ne'.or.core == 'ne'.or.core == 'NE') then nwfc =3 else if (core == 'Ar'.or.core == 'ar'.or.core == 'AR') then nwfc =5 else if (core == 'Kr'.or.core == 'kr'.or.core == 'KR') then nwfc =8 else if (core == 'Xe'.or.core == 'xe'.or.core == 'XE') then nwfc =11 else if (core == 'Hg'.or.core == 'hg'.or.core == 'HG') then nwfc =14 else if (core == 'Rn'.or.core == 'rn'.or.core == 'RN') then nwfc =15 else call errore('el_config','wrong core: '//core,1) end if do n=1,nwfc el(n)=elc(n) ll(n)=llc(n) nn(n)=nnc(n) oc(n)=occ(n) isw(n)=1 end do ! find first nonblank character after core term do i=first+4,len if (config(i:i) /= ' ') go to 20 end do 20 first=i else nwfc=0 first=1 end if if (first >= len) then nwf=nwfc return endif ! ! now count and find the various terms "NLf" (eg: 1s2.0) ! N=main quantum number, L=angular quantum number, f=occupancy ! nwf=nwfc+1 if (nwf > nwfx) call errore('config','too many states',nwf) start(nwf)=first do i=first+1,len prev=config(i-1:i-1) curr=config(i :i ) if ((curr == ' ' .or. curr == ',') .and. & & prev /= ' ' .and. prev /= ',') then finish(nwf)=i-1 nwf=nwf+1 else if (curr /= ' ' .and. curr /= ',' .and. & & (prev == ' ' .or. prev == ',')) then start(nwf)=i endif enddo finish(nwf)=len ! ! extract N,L,f from "NLf" terms ! ! do n=nwfc+1,nwf prev = config(start(n):start(n)) read(prev,*) nn(n) if (nn(n) <= 0 .or. nn(n) > 7) & & call errore('el_config','wrong main quantum number',n) curr = capital(config(start(n)+1:start(n)+1)) ll(n)=-1 if (curr == 'S') ll(n)=0 if (curr == 'P') ll(n)=1 if (curr == 'D') ll(n)=2 if (curr == 'F') ll(n)=3 if (ll(n) == -1) call errore('el_config','l not found:'//curr,n) if (ll(n).ge.nn(n)) call errore('el_config', & & 'main/angular quantum number mismatch',n) el(n)=prev//curr if (start(n)+2 > finish(n)) & & call errore('el_config','no occupancy field?',n) occup = config(start(n)+2:finish(n)) read(occup,*) oc(n) if (oc(n) > 2*(2*ll(n)+1)) & call errore('el_config','wrong occupancy:'//occup,n) enddo ! ! check same labels corresponding to different spin or j value ! do n=nwfc+1,nwf isw(n)=1 jj(n) =0.0_dp toomany = .false. do i=1,n-1 if (el(i) == el(n)) then ! if (rel == 2) then ! ! relativistic case: j=l-1/2, j=l+1/2 ! toomany = (jj(i) > 0.0_dp) .or. ll(n) == 0 ! jj(i)=ll(i)-0.5_dp jj(n)=ll(n)+0.5_dp if ( oc(n) > (2.0_dp*jj(n)+1.0_dp) ) & call errore('el_config','occupation wrong',n) if ( oc(i) > (2.0_dp*jj(i)+1.0_dp) ) & call errore('el_config','occupation wrong',i) else if (lsd == 1) then ! ! lsda case: spin up, spin down ! toomany = (isw(i) > 1) ! isw(n)=2 else ! ! lda case: this shouldn't happen ! toomany = .true. end if endif enddo ! if (toomany) call errore('el_config', & 'wavefunction '//el(n)//' found too many times',n) ! end do ! ! pseudopotentials: N quantum number .ne. wavefunction label ! we find the lowest N for each L and reassign N as it ! if (.not.all_elec) then do l=0,3 n0=1000 do n=1,nwf if (ll(n) == l) n0=min(n0,nn(n)) end do do n=1,nwf if (ll(n) == l) nn(n)=nn(n)-n0+1+l end do end do endif return end subroutine el_config ! !--------------------------------------------------------------- subroutine read_config(rel, lsd, nwf, el, nn, ll, oc, isw, jj) !--------------------------------------------------------------- ! ! read electronic configuration from input. Syntax: ! nwf ! followed by nwf cards ! label N L occ (example: 4S 4 0 2.0) for lda ! or ! label N L occ spin (example: 4S 4 0 1.0 1) for lsda ! or ! label N L occ j (example: 4P 4 1 1.0 1.5) for full relativistic ! See file INPUT_LD1 for full syntax ! use kinds, only: dp use ld1_parameters, only: nwfx use io_global, only : qestdin implicit none ! input integer :: rel, lsd ! output: atomic states character(len=2) :: el(nwfx) integer :: nwf, nn(nwfx), ll(nwfx), isw(nwfx) real(DP) :: oc(nwfx), jj(nwfx) ! local variables integer :: ios, n, ncheck character (len=2) :: label character (len=1), external :: capital ! ! read(qestdin,*,err=200,iostat=ios) nwf 200 call errore('read_config','reading nwf ',abs(ios)) if (nwf <= 0) call errore('read_config','nwf is wrong',1) if (nwf > nwfx) call errore('read_config','too many wfcs',1) ! ! read the occupation of the states ! do n=1,nwf if (rel < 2) then jj(n) = 0.0_dp if (lsd == 0) then read(qestdin,*,err=20,end=20,iostat=ios) & el(n), nn(n), ll(n), oc(n) isw(n)=1 20 call errore('read_config','reading orbital (lda)',abs(ios)) else read(qestdin,*,err=21,end=21,iostat=ios) & el(n), nn(n), ll(n), oc(n), isw(n) 21 call errore('read_config','reading orbital (lsd)',abs(ios)) if(isw(n) > 2 .or. isw(n) < 1) & call errore('read_config','spin variable wrong ',n) endif else read(qestdin,*,err=22,end=22,iostat=ios) & el(n), nn(n), ll(n), oc(n), jj(n) isw(n)=1 if ((abs(ll(n)+0.5_dp-jj(n)) > 1.e-3_dp) .and. & (abs(ll(n)-0.5_dp-jj(n)) > 1.e-3_dp) .and. abs(jj(n)) > 1.e-3_dp) & call errore('read_config','jj wrong',n) if (oc(n) > (2.0_dp*jj(n)+1.0_dp) .and. abs(jj(n)) > 1e-3_dp) & call errore('read_config','occupations wrong',n) 22 call errore('read_config','reading orbital (rel)',abs(ios)) endif ! ! Check: no two same wavefunctions ! do ncheck=1,n-1 if ( el(ncheck) == el(n) .and. isw(ncheck) == isw(n) .and. & jj(ncheck) == jj(n) ) then call errore('read_config', & 'same wavefunction '//el(n)//' appears twice',n) endif enddo ! ! More sanity checks ! write(label,'(a2)') el(n) read (label,'(i1)') ncheck if (ncheck /= nn(n) .or. & capital(label(2:2)) == 'S' .and. ll(n) /= 0 .or. & capital(label(2:2)) == 'P' .and. ll(n) /= 1 .or. & capital(label(2:2)) == 'D' .and. ll(n) /= 2 .or. & capital(label(2:2)) == 'F' .and. ll(n) /= 3 .or. & oc(n) > 2.0_dp*(2*ll(n)+1) .or. nn(n) < ll(n)+1 ) & call errore('read_config',label//' wrong?',n) enddo ! return end subroutine read_config ! !--------------------------------------------------------------- subroutine read_psconfig (rel, lsd, nwfs, els, nns, lls, ocs, & isws, jjs, enls, rcut, rcutus ) !--------------------------------------------------------------- ! read pseudostates and pseudization information from input ! See file INPUT_LD1 for full syntax ! use kinds, only: dp use ld1_parameters, only: nwfsx use io_global, only : qestdin implicit none ! input integer :: rel, lsd ! output: atomic states character(len=2) :: els(nwfsx) integer :: nwfs, nns(nwfsx), lls(nwfsx), isws(nwfsx) real(DP) :: ocs(nwfsx), jjs(nwfsx), enls(nwfsx), & rcut(nwfsx), rcutus(nwfsx) ! local variables integer :: ios, n character (len=2) :: label character (len=1), external :: capital read(qestdin,*,err=600,iostat=ios) nwfs 600 call errore('read_psconfig','reading number of pseudo wavefunctions (nwfs)',abs(ios)) if (nwfs <= 0 .or. nwfs > nwfsx) & call errore('read_psconfig','number of pseudo wavefunctions is wrong',1) do n=1,nwfs if (rel < 2) then if (lsd == 1) then read(qestdin,*,err=30,end=30,iostat=ios) & els(n), nns(n), lls(n), ocs(n), enls(n), & rcut(n), rcutus(n), isws(n) if (isws(n) > 2 .or. isws(n) < 1) & call errore('read_psconfig', 'spin variable wrong',n) if (ocs(n) > (2.0_dp*lls(n)+1.0_dp)) & call errore('read_psconfig','occupations (ls) wrong',n) else read(qestdin,*,err=30,end=30,iostat=ios) & els(n), nns(n), lls(n), ocs(n), enls(n), & rcut(n), rcutus(n) isws(n)=1 if (ocs(n) > 2.0_dp*(2.0_dp*lls(n)+1.0_dp)) & call errore('read_psconfig','occupations (l) wrong',n) end if jjs(n)=0.0_dp else read(qestdin,*,err=30,end=30,iostat=ios) & els(n), nns(n), lls(n), ocs(n), enls(n), & rcut(n), rcutus(n), jjs(n) isws(n)=1 if ((abs(lls(n)+0.5_dp-jjs(n)) > 1.e-3_dp).and. & (abs(lls(n)-0.5_dp-jjs(n)) > 1.e-3_dp).and. abs(jjs(n)) > 1.e-3_dp) & call errore('read_psconfig', 'jjs wrong',n) if (ocs(n) > (2.0_dp*jjs(n)+1.0_dp).and. abs(jjs(n)) > 1.e-3_dp) & call errore('read_psconfig','occupations (j) wrong',n) endif write(label,'(a2)') els(n) if ( capital(label(2:2)) == 'S'.and.lls(n) /= 0.or. & capital(label(2:2)) == 'P'.and.lls(n) /= 1.or. & capital(label(2:2)) == 'D'.and.lls(n) /= 2.or. & capital(label(2:2)) == 'F'.and.lls(n) /= 3.or. & ocs(n) > 2*(2*lls(n)+1).or. & nns(n) < lls(n)+1 ) & call errore('read_psconfig','ps-label'//' wrong?',n) if (rcut(n) > rcutus(n)) & call errore('read_psconfig','rcut or rcutus is wrong',1) enddo 30 call errore('read_psconfig','reading pseudo wavefunctions configuration',abs(ios)) ! return end subroutine read_psconfig !------------------------------------------------------------------------ atomic/src/seriebes.f900000644000077300007730000000224512341332535015536 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine seriesbes(fun,r,r2,npt,xc) ! ! assume that the input function has the form xc(1) ! +xc(2)*r(n)+xc(3)*r(n)**2 ! and finds the two coefficients. works with KKR3 beta functions ! use kinds, only : DP implicit none integer :: & npt, & ! the number of points npt2 ! intermediate point real(DP) :: & fun(npt), & ! the function r(npt), & ! the mesh r2(npt), & ! the mesh xc(4) ! the coefficients if (npt.lt.3) call errore('seriesbes','at least 3 points',1) npt2=npt/2+1 ! xc(1)=0.5_dp*(fun(1)-xc(3)*r2(1)+fun(npt)-xc(3)*r2(npt)) xc(3)=((fun(1)-fun(npt2))/(r(1)-r(npt2)) & -(fun(npt)-fun(npt2))/(r(npt)-r(npt2)) )/ ( r(1)-r(npt) ) xc(1)=fun(1) xc(2)=( fun(npt)-fun(npt2) ) / (r(npt)-r(npt2)) -xc(3)*(r(npt)+ & r(npt2) ) xc(4)=0.0_dp return end subroutine seriesbes atomic/src/v_of_rho_at.f900000644000077300007730000000667312341332535016233 0ustar giannozzgiannozz! ! Copyright (C) 2004-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine v_of_rho_at (rho,rhoc,vh,vxc,exc,excgga,vnew,nlcc,iflag) !--------------------------------------------------------------- ! set up the selfconsistent atomic potential ! use kinds, only : DP use constants, only: fpi, e2 use radial_grids, only: ndmx, hartree use funct, only : get_iexch, dft_is_gradient, exc_t, vxc_t use ld1inc, only : nwf, grid, vx, vxt, lsd, zed, enne, latt, nspin implicit none integer, intent(in) :: iflag real(DP), intent(in):: rho(ndmx,2), rhoc(ndmx) ! valence and core charges real(DP), intent(out) :: vh(ndmx), vxc(ndmx,2), exc(ndmx), excgga(ndmx), & vnew(ndmx,2) logical, intent(in) :: nlcc REAL(dp) :: & ! compatibility with metaGGA - not yet used tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp ! Hartree potential, exchange and correlation potential and energy ! gga exchange and correlation energy, ! vnew is in output potential vnew = vh+vxc+vxc ! logical :: gga, oep integer :: i,is,nu,ierr real(DP):: vxcp(2),rh(2),rhc real(DP),allocatable:: vgc(:,:), egc(:), rhotot(:) real(DP),allocatable:: dchi0(:,:) gga=dft_is_gradient() oep=get_iexch().eq.4 ! ! compute hartree potential with the total charge ! allocate(rhotot(ndmx),stat=ierr) rhotot=0.0_DP do i=1,grid%mesh rhotot(i)=rho(i,1) if (nspin==2) rhotot(i)=rhotot(i)+rho(i,2) enddo call hartree(0,2,grid%mesh,grid,rhotot,vh) vh(1:grid%mesh) = e2*vh(1:grid%mesh) deallocate(rhotot) ! ! calculate exchange and correlation potential: LDA or LSDA only ! rhc=0.0_DP exc=0.0_DP vxc=0.0_DP do i=1,grid%mesh do is=1,nspin rh(is) = rho(i,is)/grid%r2(i)/fpi end do if (nlcc) rhc = rhoc(i)/grid%r2(i)/fpi call vxc_t(rh,rhc,lsd,vxcp) do is=1,nspin vxc(i,is)=vxcp(is) end do exc(i)=exc_t(rh,rhc,lsd) end do ! ! if gga add gga exchange and correlation potential ! excgga=0.0_DP if (gga) then allocate(vgc(ndmx,2),stat=ierr) call errore('new_potential','allocating vgc',ierr) allocate(egc(ndmx),stat=ierr) call errore('new_potential','allocating egc',ierr) call vxcgc (ndmx, grid%mesh, nspin, grid%r, grid%r2, rho, rhoc, & vgc, egc, tau, vtau, iflag) do is=1,nspin do i=1,grid%mesh vxc(i,is)=vxc(i,is)+vgc(i,is) excgga(i) =egc(i)*fpi*grid%r2(i) enddo enddo deallocate(egc) deallocate(vgc) end if ! ! Calculate the self consistent potential ! do is=1,nspin do i=1,grid%mesh vnew(i,is)=vh(i)+vxc(i,is) enddo enddo ! ! add OEP exchange ! if (oep) then ! write (*,*) ndmx, nwf allocate(dchi0(ndmx,nwf)) do nu=1,nwf call dvex(nu,dchi0(1,nu)) end do call dfx_new(dchi0, vx) do is=1,nspin do i=1,grid%mesh ! ADD OEP VX vnew(i,is)= vnew(i,is) + vx(i,is) end do end do deallocate(dchi0) end if ! ! latter correction ! if (latt.ne.0) then do is=1,nspin do i=1,grid%mesh vnew(i,is)= min(vnew(i,is),-e2*(1.0_DP-enne)/grid%r(i)) enddo enddo end if return end subroutine v_of_rho_at atomic/src/integrate_inward.f900000644000077300007730000000443012341332535017261 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine integrate_inward(e,mesh,ndm,grid,f,y,c,el,ik,nstart) !---------------------------------------------------------------------- ! ! this subroutine integrate inward the schroedinger equation ! only local potential allowed ! use kinds, only : DP use radial_grids, only: radial_grid_type implicit none type(radial_grid_type), intent(in):: grid integer :: & mesh, & ! size of radial mesh ndm, & ! maximum radial mesh ik ! the matching point real(DP) :: & e, & ! output eigenvalue f(mesh), & ! the function defining the equation y(mesh), & ! the output solution c(mesh),el(mesh) ! auxiliary space real(DP) :: & rstart, & ! the starting r of the inward integration di, & ! auxiliary for integration expn ! exponential for tail of wavefunction integer :: & nstart, & ! the starting point of inward integration n ! counter on mesh points ! ! prepare inward integration ! charlotte froese can j phys 41,1895(1963) ! ! start at min( rmax, 10*rmatch ) ! nstart=mesh if (mesh .ne. grid%mesh) call errore('integrate_inward','mesh dimention not as expected',1) rstart=10.0_dp*grid%r(ik) if (rstart.lt.grid%r(mesh)) then do n=ik,mesh nstart=n if(grid%r(n).ge.rstart) go to 100 enddo 100 if (mod(nstart,2) == 0) nstart=nstart+1 endif ! ! set up a, l, and c vectors ! n=ik+1 el(n)=10.0_dp*f(n)-12.0_dp c(n)=-f(ik)*y(ik) do n=ik+2,nstart di=10.0_dp*f(n)-12.0_dp el(n)=di-f(n)*f(n-1)/el(n-1) c(n)=-c(n-1)*f(n-1)/el(n-1) enddo ! ! start inward integration by the froese's tail procedure ! n=nstart-1 expn=exp(-sqrt(12.0_dp*abs(1.0_dp-f(n)))) y(n)=c(n)/(el(n)+f(nstart)*expn) y(nstart)=expn*y(n) ! ! and integrate inward ! do n=nstart-2,ik+1,-1 y(n)=(c(n)-f(n+1)*y(n+1))/el(n) enddo return end subroutine integrate_inward atomic/src/ld1inc.f900000644000077300007730000003570312341332535015114 0ustar giannozzgiannozz! ! Copyright (C) 2004-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! MODULE ld1inc USE kinds, ONLY : dp USE ld1_parameters USE radial_grids, ONLY: radial_grid_type, ndmx USE paw_type, ONLY : paw_t IMPLICIT NONE SAVE PRIVATE :: nwfx, nwfsx, ncmax1 INTEGER, PARAMETER :: lmx=3, lmx2=2*lmx ! ! variables for the all-electron calculation ! INTEGER :: & nn(nwfx), & ! the main quantum number ll(nwfx), & ! the orbital angular momentum nwf, & ! the number of wavefunctions isw(nwfx), & ! spin of the wfc. if(.not.lsd) all 1 (default) nspin ! 1 (default) or 2 (if lsd=true) CHARACTER(len=2) ::& el(nwfx) ! the label of the states real(DP) :: & jj(nwfx), & ! the total angular momentum oc(nwfx), & ! the occupations of the all-electron atom zed, & ! the ionic charge enne, & ! the number of electrons sl3(0:lmx2,0:lmx2,0:lmx2) real(DP):: & enl(nwfx), & ! the energies of the all-electron atom psi(ndmx,2,nwfx), & ! the all-electron (dirac) wavefunctions ! psi(:,1,n) = major component for state n ! psi(:,2,n) = minor component for state n rho(ndmx,2), & ! the all-electron density ! rho(:,1) = spin-up, rho(:,2) = spin-down zeta(ndmx), & ! the all-electron magnetization ! relativistic perturbative terms evel(nwfx), & ! p^4 ("velocity") correction edar(nwfx), & ! Darwin term eso(nwfx) ! spin-orbit splitting LOGICAL :: & core_state(nwfx) ! if true the state is in the core ! ! the parameters of the logarithmic mesh ! TYPE(radial_grid_type) :: grid ! ! the variables for computing logarithmic derivatives ! INTEGER :: & nld, & ! computes the log der of the last nld wavefunctions npte ! number of energy points real(DP) :: & rlderiv, & ! the radius of logarithmic derivatives eminld, & ! the minimum energy emaxld, & ! the maximum energy deld, & ! the deltae of energy rpwe ! the radius of the partial wave expansion ! ! the variables which define the pseudopotential ! INTEGER :: & nns(nwfsx), & ! the main quantum number of pseudopotential lls(nwfsx), & ! the angular momentum of pseudopotential isws(nwfsx),& ! the spin of each pseudo-wavefunctions (not used) ikk(nwfsx), & ! the maximum ik of each beta functions ik(nwfsx), & ! the ik that correspond to rcut ikus(nwfsx), & ! the ik that corresponds to rcutus nwfs, & ! the number of pseudo wavefunctions nbeta, & ! the number of projectors nsloc, & ! the wavefunction which correspond to the loc pot lloc, & ! the l component considered as local pseudotype, & ! the type of pseudopotential nstoae(nwfsx) ! for each pseudo the all-electron CHARACTER(len=2) :: & els(nwfsx) ! the label of the states real(DP) :: & enls(nwfsx), & ! the energies of the pseudo atom jjs(nwfsx), & ! the j of each wavefunction (only rel=2) ocs(nwfsx), & ! the occupations of the pseudo atom rcut(nwfsx), & ! the cut-off radius for pseudowavefunctions rcutus(nwfsx), & ! the cut-off radius for us-pseudowavefunctions rcloc, & ! cut-off for local potential ecutrho, & ! suggested cut-off for the change ecutwfc, & ! suggested cut-off for the wavefunctions zval, & ! the ionic pseudo charge phis(ndmx,nwfsx), & ! the pseudo wavefunctions psipsus(ndmx,nwfx),& ! the all-electron wavefunctions for us pseudo rhos(ndmx,2), & ! the pseudo density zetas(ndmx), & ! the pseudo magnetization vnl(ndmx,0:3,2), & ! the pseudopotential in semilocal form betas(ndmx,nwfsx), & ! the projector functions chis(ndmx,nwfsx), & ! auxiliary functions rho0, & ! value of the charge at the origin bmat(nwfsx,nwfsx), &! the pseudo coefficients (unscreened D) ddd(nwfsx,nwfsx,2),&! the screened D qq(nwfsx,nwfsx), &! the integrals of the qvan qvan(ndmx,nwfsx,nwfsx), & ! the augmentation functions qvanl(ndmx,nwfsx,nwfsx,0:lmx2) ! the augmentation functions, l dependent LOGICAL :: & tm, &! if true use Troullier-Martins for norm-conserving PP new(nwfsx) ! if true the fit is on arbitrary energy ! ! the variable for multiconfigurations ! INTEGER :: & nconf, & ! number of configuration nstoaec(nwfsx,ncmax1),& ! correspondence all-electron test lsdts(ncmax1), & ! for each configuration the lsd nwftsc(ncmax1), & ! number of wavefunctions for each config. nntsc(nwfsx,ncmax1),lltsc(nwfsx,ncmax1),& ! the quantum numbers of ! each configuration iswtsc(nwfsx,ncmax1) ! the spin index CHARACTER(len=2) :: & eltsc(nwfsx,ncmax1) ! the labels for each configuration real(DP) :: & rcuttsc(nwfsx,ncmax1), & ! the cut-off radius of each configuration rcutustsc(nwfsx,ncmax1), & ! cut-off radius for us jjtsc(nwfsx,ncmax1), & ! the j of a configuration octsc(nwfsx,ncmax1), & ! the occupations of each configuration enltsc(nwfsx,ncmax1) ! the energies of each configuration ! ! for tests ! INTEGER :: & nnts(nwfsx), & ! the main quantum number of pseudopotential llts(nwfsx), & ! the angular momentum of pseudopotential iswts(nwfsx), & ! spin of the wfc. if(.not.lsd) all 1 (default) nstoaets(nwfsx), & ! for each test wavefunction the all-electron nwfts ! the number of pseudo wavefunctions real(DP) :: & enlts(nwfsx), & ! the energies for the test configuration phits(ndmx,nwfsx), & ! the pseudo wavefunctions rcutts(nwfsx), & ! cut-off radius for test wavefunction rcutusts(nwfsx), & ! us cut-off radii for test wavefunct. jjts(nwfsx), & ! jj of the test function (rel=2) octs(nwfsx) ! the occupation numbers CHARACTER(len=2) :: & elts(nwfsx) ! the label of the states ! ! for LDA-1/2 ! real(DP) :: rcutv ! CUT for LDA-1/2 ! ! The control of the run ! INTEGER :: & iter, & ! iteration conter lsd, & ! if true lsd calculation isic, & ! if true uses self-interaction correction latt, & ! if true Latter's correction is applied iswitch, & ! control the type of run max_out_wfc, & ! maximum number of wavefunctions written on the ! wavefunctions file. rel ! 0 nonrelativistic calculation ! 1 scalar relativistic calculation ! 2 calculation with the full dirac equation LOGICAL :: & lsmall, & ! if true writes the small component on file relpert, & ! compute relativistic perturbative corrections frozen_core, & ! if true the all-electron calculation is frozen core write_coulomb, & ! if true write a fake UPF pseudopotential file named ! X.coul (X=atomic symbol) - for usage in special cases ! when the bare coulomb potential is required noscf ! if true a hydrogenic atom is solved. The charge ! density is not computed. CHARACTER(len=4) :: & verbosity ! if 'high' writes more information on output real(DP) :: & beta, & ! the mixing parameter tr2, & ! the required precision of the scf eps0 ! the reached precision of the scf ! ! parameters for the old type pseudopotential ! INTEGER :: & lmin, & ! the minimum angular momentum lmax, & ! the maximum angular momentum nlc, & ! number of core functions nnl ! number of angular momentum functions real(DP) :: & cc(2), & ! the coeffients of the core part alpc(2), & ! the alpha parameters of the core alc(6,0:3), & ! the coefficients of the pseudopotential alps(3,0:3) ! the alpha parameters ! ! the energy parameters ! real(DP) :: & etot, & ! total energy etot0, & ! saved value of the total energy ekin, & ! kinetic energy encl, & ! nuclear Coulomb energy ehrt, & ! Hartree energy ecxc, & ! exchange-correlation energy ecc, & ! core-only contribution to the energy evxt, & ! external field energy epseu, & ! pseudopotential energy ekinc, & ! core kinetic energy ekinc0, & ! core kinetic energy ekinv, & ! valence kinetic energy enclv, enclc, & ! nuclear Coulomb energy of valence and core ehrtvv, & ! valence-valence Hartree energy ehrtcv, & ! core-valence Hartree energy ehrtcc, & ! core-core Hartree energy ae_fc_energy, & ! frozen core energy calculated with all-electron char dhrsic, & ! Hartree sic energy dxcsic, & ! exchange sic energy etots, & ! total pseudopotential energy etots0 ! saved value of the total pseudopotential energy ! ! variable for nlcc ! real(DP) :: & rcore, & ! the points where core charge is smooth rhoc(ndmx) ! the core charge LOGICAL :: & new_core_ps, & ! if true pseudize the core charge with bessel functions nlcc ! if true nlcc pseudopotential ! ! the potential for the scf ! real(DP) :: & v0(ndmx), & ! the coulomb potential vpot(ndmx,2), & ! the all-electron scf potential vxt(ndmx), & ! the external potential vh(ndmx), & ! the hartree potential vxc(ndmx,2), & ! the exchange and correlation potential exc(ndmx), & ! the exchange and correlation energy excgga(ndmx), & ! the GGA exchange and correlation energy vxcts(ndmx,2), & ! the pseudo exchange and correlation potential excts(ndmx), & ! the pseudo exchange and correlation energy excggats(ndmx),& ! the GGA exchange and correlation energy vpstot(ndmx,2),& ! the total local pseudopotential vpsloc(ndmx) ,& ! the local pseudopotential vx(ndmx,2) ,& ! the OEP-X potential (when needed) enzero(2) real(DP) :: & tau(ndmx,2), & ! kinetic energy density for metaGGA vtau(ndmx) ! potential for metaGGA real(DP), ALLOCATABLE :: & vsic(:,:), vsicnew(:), vhn1(:), egc(:) ! potentials for SIC ! LOGICAL :: lsave_wfc ! if true, wfcs (AE and PS) are saved to the UFP file ! ! variables needed for PAW dataset generation and test ! LOGICAL :: & lpaw, &! if true generate or test a PAW dataset lnc2paw, & ! if true the PAW dataset is generate from the NC one rmatch_augfun_nc, & ! if .true. the norm conserving radii are ! used to pseudize the q functions use_paw_as_gipaw ! if true, PAW data will be used for GIPAW TYPE(paw_t) :: & pawsetup ! the PAW dataset real(DP) :: & rmatch_augfun, & ! define the matching radius for paw aug.fun. psipaw(ndmx,nwfsx),& ! the all-electron wavefunctions for any beta psipaw_rel(ndmx,nwfsx),& ! the all-electron wfc small component aeccharge(ndmx), & ! true, not smoothened, AE core charge for PAW psccharge(ndmx), & ! smoothened core charge for PAW paw_energy(5,3) CHARACTER(len=20) ::& which_augfun ! choose shape of paw fun. (GAUSS, BESSEL..) ! ! conversion factor ! real(DP) :: & rytoev_fact ! Conversion from Ry and eV. A value ! different from default can be used ! to reproduce results of old papers. real(DP) :: & cau_fact ! speed of light in atomic units. ! ! Auxiliary quantities for verbose output ! real(DP) :: & aevcharge(ndmx,2) ! the all-electron valence charge ! ! file names ! CHARACTER(len=75) :: title ! the title of the run CHARACTER(len=75) :: author ! the author of the pseudopotential CHARACTER(len=240) :: prefix ! prefix for file names CHARACTER(len=256) :: & ! file_pseudo, & ! input file containing the pseudopotential file_pseudopw ! output file where the pseudopot is written CHARACTER(len=256) :: & ! output filenames read from input, containing: file_charge, & ! all-electron total charge only file_chi, & ! chi functions file_beta, & ! beta functions file_qvan, & ! qvan functions file_screen, & ! screening potential file_core, & ! core charge file_recon ! information for paw reconstruction ! the following filenames are determined by "prefix", not read from input CHARACTER(len=256) :: & ! output files, containing: file_wfcaegen, & ! all-electron wavefunctions for generation file_wfcncgen, & ! norm-conserving wavefunctions for generation file_wfcusgen, & ! ultra-soft wavefunctions for generation file_potscf, & ! scf potential at each iteration file_wavefunctions, & ! all-electron results for orbitals file_wavefunctionsps, & ! pseudopotential results for orbitals file_logder, & ! all-electron logarithmic derivatives file_logderps, & ! pseudopotential logarithmic derivatives file_pawexp, & ! quality index of partial wave expansion file_tests ! results of pseudopotential tests ! ! vdw calculation ! LOGICAL :: vdw ! optional variable ! real(DP) :: um, & ! maximum frequency du, & ! step of frequency tr_s ! threshold for scf solution of modified Sternheimer equation ! ! test on ghosts and convergences with spherical Bessel functions ! real(DP) :: ecutmin, & ! min kinetic energy cutoff for j_l(qr) ecutmax, & ! max energy cutoff decut, & ! step: ecut = ecutmin, ecutmin+decut, ... , ecutmax rm ! radius of the box ! ! (GI)PAW reconstruction ! LOGICAL :: lgipaw_reconstruction REAL ( dp ) :: wfc_ae_recon(ndmx,nwfx) REAL ( dp ) :: wfc_ps_recon(ndmx,nwfsx) REAL ( dp ) :: wfc_us_recon(ndmx,nwfsx) ! END MODULE ld1inc atomic/src/paw_type.f900000644000077300007730000001430212341332535015562 0ustar giannozzgiannozz! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! MODULE paw_type USE kinds, ONLY : DP USE radial_grids, ONLY : radial_grid_type, nullify_radial_grid, deallocate_radial_grid ! PUBLIC ! TYPE :: paw_t ! ! Type describing a PAW dataset (temporary). ! Functions are defined on a logarithmic radial mesh. ! CHARACTER(LEN=2) :: symbol REAL (DP) :: zval REAL (DP) :: z CHARACTER(LEN=80):: dft TYPE(radial_grid_type) :: grid REAL (DP) :: rmatch_augfun ! the matching radius for augmentation charges LOGICAL :: nlcc ! nonlinear core correction INTEGER :: nwfc ! number of wavefunctions/projectors INTEGER :: lmax ! maximum angular momentum of projectors INTEGER :: rel ! the relativistic level INTEGER, POINTER :: l(:) !l(nwfsx) ! angular momentum of projectors INTEGER, POINTER :: ikk(:) !ikk(nwfsx) ! cutoff radius for the projectors INTEGER :: irc ! r(irc) = radius of the augmentation sphere CHARACTER(LEN=2),POINTER :: els (:) ! the name of the wavefunction REAL (DP), POINTER :: & oc(:), & !(nwfsx) the occupations enl(:), & !(nwfsx) the energy of the wavefunctions jj (:), & ! the total angular momentum rcutus (:), & ! the cutoff aewfc(:,:), & !(ndmx,nwfsx) all-electron wavefunctions aewfc_rel(:,:), & !(ndmx,nwfsx) all-electron wavefunctions pswfc(:,:), & !(ndmx,nwfsx) pseudo wavefunctions proj(:,:), & !(ndmx,nwfsx) projectors augfun(:,:,:,:), &!(ndmx,nwfsx,nwfsx,0:2*lmaxx+1), augmom(:,:,:), & !(nwfsx,nwfsx,0:2*lmaxx) moments of the augmentation functions aeccharge(:), & !(ndmx) AE core charge * 4PI r^2 psccharge(:), & !(ndmx) PS core charge * 4PI r^2 pscharge(:), & !(ndmx) PS charge * 4PI r^2 aeloc(:), & !(ndmx) descreened AE potential: v_AE-v_H[n1]-v_XC[n1+nc] psloc(:), & !(ndmx) descreened local PS potential: v_PS-v_H[n~+n^]-v_XC[n~+n^+n~c] kdiff(:,:), & !(nwfsx,nwfsx) kinetic energy differences dion(:,:) !(nwfsx,nwfsx) descreened D coeffs !!! Notes about screening: !!! Without nlcc, the local PSpotential is descreened with n~+n^ only. !!! The local AEpotential is descreened ALWAYS with n1+nc. This improves !!! the accuracy, and will not cost in the plane wave code (atomic !!! contribution only). END TYPE paw_t CONTAINS !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ! Nullify, allocate and deallocate for paw_t type. Used only ! in atomic code. !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% SUBROUTINE nullify_pseudo_paw( paw ) TYPE( paw_t ), INTENT(INOUT) :: paw CALL nullify_radial_grid( paw%grid ) ! nullify grid object, here grid is not a POINTER! NULLIFY( paw%l, paw%ikk ) NULLIFY( paw%oc, paw%enl, paw%aewfc, paw%aewfc_rel, paw%pswfc, paw%proj) NULLIFY( paw%augfun, paw%augmom, paw%aeccharge, paw%psccharge, paw%pscharge ) NULLIFY( paw%aeloc, paw%psloc, paw%dion ) NULLIFY( paw%kdiff ) RETURN END SUBROUTINE nullify_pseudo_paw SUBROUTINE allocate_pseudo_paw( paw, size_mesh, size_nwfc, size_lmax ) TYPE( paw_t ), INTENT(INOUT) :: paw INTEGER, INTENT(IN) :: size_mesh, size_nwfc, size_lmax !WRITE(0,"(a,3i5)") "Allocating PAW setup: ",size_mesh, size_nwfc, size_lmax ALLOCATE ( paw%l(size_nwfc) ) ALLOCATE ( paw%jj(size_nwfc) ) ALLOCATE ( paw%ikk(size_nwfc) ) ALLOCATE ( paw%oc(size_nwfc) ) ALLOCATE ( paw%rcutus(size_nwfc) ) ALLOCATE ( paw%els(size_nwfc) ) ALLOCATE ( paw%enl(size_nwfc) ) ALLOCATE ( paw%aewfc(size_mesh,size_nwfc) ) ALLOCATE ( paw%aewfc_rel(size_mesh,size_nwfc) ) ALLOCATE ( paw%pswfc(size_mesh,size_nwfc) ) ALLOCATE ( paw%proj (size_mesh,size_nwfc) ) ALLOCATE ( paw%augfun(size_mesh,size_nwfc,size_nwfc,0:2*size_lmax) ) ALLOCATE ( paw%augmom(size_nwfc,size_nwfc,0:2*size_lmax) ) ALLOCATE ( paw%aeccharge(size_mesh) ) ALLOCATE ( paw%psccharge(size_mesh) ) ALLOCATE ( paw%pscharge(size_mesh) ) ALLOCATE ( paw%aeloc(size_mesh) ) ALLOCATE ( paw%psloc(size_mesh) ) ALLOCATE ( paw%kdiff(size_nwfc,size_nwfc) ) ALLOCATE ( paw%dion (size_nwfc,size_nwfc) ) END SUBROUTINE allocate_pseudo_paw SUBROUTINE deallocate_pseudo_paw( paw ) TYPE( paw_t ), INTENT(INOUT) :: paw CALL deallocate_radial_grid( paw%grid ) ! here grid is not a POINTER! IF( ASSOCIATED( paw%l ) ) DEALLOCATE( paw%l ) IF( ASSOCIATED( paw%jj ) ) DEALLOCATE( paw%jj ) IF( ASSOCIATED( paw%ikk ) ) DEALLOCATE( paw%ikk ) IF( ASSOCIATED( paw%oc ) ) DEALLOCATE( paw%oc ) IF( ASSOCIATED( paw%els ) ) DEALLOCATE( paw%els ) IF( ASSOCIATED( paw%rcutus ) ) DEALLOCATE( paw%rcutus ) IF( ASSOCIATED( paw%enl ) ) DEALLOCATE( paw%enl ) IF( ASSOCIATED( paw%aewfc_rel ) ) DEALLOCATE( paw%aewfc_rel ) IF( ASSOCIATED( paw%aewfc ) ) DEALLOCATE( paw%aewfc ) IF( ASSOCIATED( paw%pswfc ) ) DEALLOCATE( paw%pswfc ) IF( ASSOCIATED( paw%proj ) ) DEALLOCATE( paw%proj ) IF( ASSOCIATED( paw%augfun ) ) DEALLOCATE( paw%augfun ) IF( ASSOCIATED( paw%augmom ) ) DEALLOCATE( paw%augmom ) IF( ASSOCIATED( paw%aeccharge ) ) DEALLOCATE( paw%aeccharge ) IF( ASSOCIATED( paw%psccharge ) ) DEALLOCATE( paw%psccharge ) IF( ASSOCIATED( paw%pscharge ) ) DEALLOCATE( paw%pscharge ) IF( ASSOCIATED( paw%aeloc ) ) DEALLOCATE( paw%aeloc ) IF( ASSOCIATED( paw%psloc ) ) DEALLOCATE( paw%psloc ) IF( ASSOCIATED( paw%kdiff ) ) DEALLOCATE( paw%kdiff ) IF( ASSOCIATED( paw%dion ) ) DEALLOCATE( paw%dion ) RETURN END SUBROUTINE deallocate_pseudo_paw END MODULE paw_type atomic/src/write_paw_recon.f900000644000077300007730000000573012341332535017126 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- subroutine write_paw_recon !-------------------------------------------------------------- use kinds, only : dp use io_global, only : stdout, ionode, ionode_id use mp, only : mp_bcast use mp_world, only : world_comm use ld1inc, only : file_recon, nwf, nwfts, grid, llts, psi, phits, & lgipaw_reconstruction, wfc_ae_recon, wfc_ps_recon, nstoaets, & use_paw_as_gipaw implicit none integer :: i, j, n, m, l, ios, iae, isign real(DP) :: wmax if (ionode) & open(unit=51,file=file_recon,status='unknown', err=1111, & iostat=ios,form='formatted') 1111 call mp_bcast(ios, ionode_id, world_comm) call errore('write_result','opening 51',abs(ios)) iae=nwf if (ionode) then write (51,*) '' write (51,*) nwfts write (51,*) '' do i=nwfts,1,-1 write (51,*) '' write (51,*) '' write (51,*) grid%mesh write (51,*) '' write (51,*) '' write (51,*) llts(i) write (51,*) '' write (51,*) '' IF ( lgipaw_reconstruction.and.(.not.use_paw_as_gipaw) ) THEN ! The data was changed in 'calculate_gipaw_orbitals()' psi(:grid%mesh,1,iae) = wfc_ae_recon(:grid%mesh,nstoaets(i)) END IF ! Check sign of ae-wfct (max should be >0) isign=+1 wmax=0.0_dp do n=1,grid%mesh if(abs(psi(n,1,iae)).gt.wmax.and.grid%r(n).lt.4.0_dp)then wmax=abs(psi(n,1,iae)) if(psi(n,1,iae).lt.0.0_dp)then isign=-1 else isign=+1 endif endif enddo write (51,'(1p4e19.11)') (isign*psi(n,1,iae) , n=1,grid%mesh ) write (51,*) '' write (51,*) '' IF ( lgipaw_reconstruction.and.(.not.use_paw_as_gipaw) ) THEN ! The data was changed in 'calculate_gipaw_orbitals()' phits(:grid%mesh,i) = wfc_ps_recon(:grid%mesh,i) END IF ! check sign of pseudo wfct (max should be >0) wmax=0.0_dp do n=1,grid%mesh if(abs(phits(n,i)).gt.wmax.and.grid%r(n).lt.4.0_dp)then wmax=abs(phits(n,i)) if(phits(n,i).lt.0.0_dp)then isign=-1 else isign=+1 endif endif enddo write (51,'(1p4e19.11)') (isign*phits(n,i) , n=1,grid%mesh ) write (51,*) '' write (51,*) '' iae=iae-1 enddo close(51) endif end subroutine write_paw_recon atomic/src/ld1_readin.f900000644000077300007730000007267312341332535015753 0ustar giannozzgiannozz! ! Copyright (C) 2004-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------- subroutine ld1_readin(input_file) !--------------------------------------------------------------- ! ! This routine reads the input parameters of the calculation ! use kinds, ONLY : dp use radial_grids, only: ndmx, nullify_radial_grid use ld1_parameters, only: ncmax1, nwfx, nwfsx use parameters, only: lmaxx use constants, ONLY : rytoev, c_au USE io_global, ONLY : ionode, ionode_id, qestdin, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE open_close_input_file, ONLY : open_input_file, close_input_file use ld1inc, only : els, lls, betas, qq, qvan, ikk, nbeta, pseudotype, & el, nn, ll, jj, oc, isw, nwf,rcut, rcutus, & enls, nns, jjs, ocs, isws, nwfs, & eltsc, nntsc, lltsc, jjtsc, octsc, iswtsc, nwftsc, & enltsc, rcuttsc, rcutustsc, & vpsloc, vnl, iswitch, tr2, & nspin, lsd, rel, isic, latt, vdw, lpaw, tm, & grid, zed, lmax, beta, rhoc, nconf, prefix, & nnl, jjts, zval, title, write_coulomb, & nlc, rm, rho0, lloc, rcore, rcloc, nlcc, & file_pseudo, file_pseudopw, & file_potscf, file_screen, file_qvan, file_recon, & file_wfcaegen, file_wfcncgen, file_wfcusgen, & file_core, file_beta, file_chi, file_charge, author, & nld, rpwe, rlderiv, eminld, emaxld, deld, & ecutmin, ecutmax, decut, rytoev_fact, verbosity, & frozen_core, lsdts, new_core_ps, cau_fact, & lnc2paw, use_paw_as_gipaw, pawsetup, & !paw EMINE rmatch_augfun, which_augfun, & !paw rmatch_augfun_nc, & rhos, bmat, lsmall, & ! extra for paw2us lgipaw_reconstruction, lsave_wfc, & relpert, noscf, max_out_wfc, & rcutv ! LDA-1/2 use funct, only : set_dft_from_name use radial_grids, only: do_mesh, check_mesh use atomic_paw, only : paw2us implicit none character(len=*), intent(in) :: input_file integer :: & n, & ! counters on wavefunctions nc, & ! counter on configuration ns,ns1,& ! counters on pseudo wavefunctions c1, & ! counter ios ! I/O control real(DP) :: xmin, dx, rmax, zdum ! auxiliary variables character(len=6) :: zval_,zdum_ character(len=80) :: config, configts(ncmax1) character(len=2) :: atom character(len=25) :: dft, rel_dist character(len=2), external :: atom_name integer, external :: atomic_number logical, external :: matches namelist /input/ xmin, & ! the minimum x of the linear mesh dx, & ! parameters of the mesh rmax, & ! the maximum r of the mesh zed, & ! the atomic charge atom, & ! atomic symbol - can be specified instead of zed beta, & ! the mixing coefficient tr2, & ! the scf threshold iswitch, & ! the type of calculation nld, rlderiv, eminld, emaxld, deld,& ! log derivatives rpwe, & ! the radius of the pwe config, & ! a string with electron configuration lsd, & ! if 1 lsda is computed rel, & ! 0 non-relativistic calculation ! 1 scalar-relativistic calculation ! 2 dirac-relativistic calculation rel_dist, & ! 'energy' or 'average'. Distribution of electrons in ! relativistic case dft, & ! LDA, GGA, exchange only or Hartree ? isic, & ! if 1 self-interaction correction latt, & ! if <> 0 Latter correction is applied title, & ! the title of the run verbosity,& ! if 'high' writes more information on output prefix, & ! the prefix for file names lsmall, & ! if true the small component is written on file rytoev_fact, & ! conversion between Ry and eV cau_fact, & ! speed of light in a.u. vdw, & ! if .true. vdW coefficient in TF+vW will be calculated noscf, & ! if .true. the charge density is not computed file_charge, & ! file with the all-electron charge write_coulomb, & ! if .true. write a fake pseudopotential file with the ! Coulomb potential for usage in all-electron calculations max_out_wfc, & ! maximum number of wavefunctions written in the ! output file relpert ! compute relativistic perturbative corrections namelist /test/ & nconf, & ! the number of configurations configts, & ! the configurations of the tests file_pseudo, & ! input file containing the pseudopotential file_pseudopw, & ! output file containing the pseudopotential file_potscf, & ! output file with the scf potential at each iteration frozen_core, & ! if true make a frozen-core all-electron calculation lsdts, & ! the lsd of each configuration ecutmin, & ! for test with spherical Bessel functions: ecutmax, & ! min and max energy cutoff for j_l(qr), decut, & ! step: ecut = ecutmin, ecutmin+decut, ... , ecutmax rm, & ! radius of the box rcutv ! CUT for LDA-1/2 namelist /inputp/ & pseudotype,&! the pseudopotential type tm, & ! use Troullier-Martins instead of RRKJ rho0, & ! value of the charge at the origin zval, & ! the pseudo valence lloc, & ! l component considered as local nlcc, & ! if true nlcc is set new_core_ps, & ! if true the core charge is pseudized with bessel funct. rcore, & ! the core radius for nlcc rcloc, & ! the local cut-off for pseudo author, & ! the author of the PP ! paw variables: which_augfun, & ! choose shape of aug.fun. (GAUSS, BESSEL..) lpaw, & ! if true generate or test a PAW dataset lnc2paw, & ! if true the PAW dataset is generate from the NC one rmatch_augfun, & ! define the matching radius for aug.fun. ! output files: rmatch_augfun_nc, & ! if true the norm conserving core radii are ! used to smooth the Q functions file_pseudopw, & ! output file where the pseudopotential is written file_screen, & ! output file for the screening potential file_core, & ! output file for total and core charge file_beta, & ! output file for the beta functions file_chi, & ! outpu file for the chi functions file_qvan, & ! output file for the qvan functions file_potscf, & ! output file with the scf potential at each iteration file_wfcaegen, & ! output file where the all-electron wfc used for ! pseudo generation are written file_wfcncgen, & ! output file where the norm-conserving wfc used for ! pseudo generation are written file_wfcusgen, & ! output file where the ultra-soft wfc used for ! pseudo generation are written file_recon, & ! output file needed for the paw reconstruction lsave_wfc,& ! set to true to save all-electron and ps wfc to file lgipaw_reconstruction, & ! write data for (GI)PAW reconstruction use_paw_as_gipaw ! EMINE: if true gipaw data will be read from paw ! prefix = 'ld1' file_pseudo = ' ' file_pseudopw= ' ' file_recon = ' ' file_screen = ' ' file_core = ' ' file_charge = ' ' file_chi = ' ' file_beta = ' ' file_qvan = ' ' file_potscf = ' ' file_wfcaegen = ' ' file_wfcncgen = ' ' file_wfcusgen = ' ' ! ! nullify grid object before it is used ! CALL nullify_radial_grid( grid ) ! ! set default values ! atom = ' ' zed = 0.0_dp xmin = 0.0_dp dx = 0.0_dp rmax =100.0_dp beta = 0.2_dp tr2 = 1.0e-14_dp iswitch=1 rpwe=0.0_dp rlderiv=4.0_dp eminld=-3.0_dp emaxld=3.0_dp nld=0 deld=0.03_dp rytoev_fact=rytoev cau_fact=c_au rel = 5 lsd = 0 lsmall=.false. dft = 'LDA' rel_dist='energy' isic= 0 latt= 0 title = ' ' config= ' ' max_out_wfc=7 verbosity='low' lpaw = .false. author='anonymous' vdw = .false. noscf = .false. write_coulomb = .false. lsave_wfc = .false. lgipaw_reconstruction = .false. use_paw_as_gipaw = .false. !EMINE relpert = .false. ! check if reading from file, dump stdin to file otherwise ! (when generating a pseudopotential, input data file is needed) ios = 0 if (ionode) ios = open_input_file(input_file) call mp_bcast(ios, ionode_id, world_comm) If ( ios > 0 ) call errore('ld1_readin','opening input file ',abs(ios)) ! read the namelist input if (ionode) read(qestdin,input,err=100,iostat=ios) 100 call mp_bcast(ios, ionode_id, world_comm) call errore('ld1_readin','reading input namelist ',abs(ios)) call bcast_input() call mp_bcast( xmin, ionode_id, world_comm ) call mp_bcast( dx, ionode_id, world_comm ) call mp_bcast( rmax, ionode_id, world_comm ) call mp_bcast(atom, ionode_id, world_comm ) call mp_bcast(config, ionode_id, world_comm ) call mp_bcast(dft, ionode_id, world_comm ) call mp_bcast(rel_dist, ionode_id, world_comm ) ! IF (iswitch /= 2 ) call set_dft_from_name(dft) if (zed == 0.0_dp .and. atom /= ' ') then zed = DBLE(atomic_number(atom)) else if (zed /= 0.0_dp .and. atom == ' ') then if (zed <=0.0_dp .or. zed > 103._dp) then write(zdum_,'(f6.2)') zed call errore('ld1_readin','wrong nuclear charge zed: '//zdum_,1) end if atom = atom_name(nint(zed)) else zdum = DBLE(atomic_number(atom)) if (nint(zdum) /= nint(zed)) call errore & ('ld1_readin','inconsistent Z/atom specification',nint(zdum)) end if ! with LDA-1/2 now iswitch <=4 if (iswitch < 1 .or. iswitch > 4) & call errore('ld1_readin','wrong iswitch',1) if (eminld > emaxld) & call errore('ld1_readin','eminld or emaxld wrong',1) if (deld < 0.0_dp) & call errore('ld1_readin','negative deld',1) if (nld > nwfsx) & call errore('ld1_readin','too many nld',1) if (nld>0 .and. rpwe==0.0_DP) rpwe=rlderiv if ( noscf .and. iswitch /= 1) call errore('ld1_readin',& 'hydrogenic levels available only with iswitch=1',1) if ( noscf .and. lsd == 1 ) call errore('ld1_readin',& 'hydrogenic levels available only with lsd=0',1) if (isic == 1 .and. latt == 1) call errore('ld1_readin', & & 'isic and latter correction not allowed',1) if (isic == 1 .and. iswitch .ne. 1 ) call errore('ld1_readin', & & 'SIC available with all-electron only', 1) if ( relpert ) then if (iswitch.gt.1 .or. rel.gt.0) call errore('ld1_readin',& 'perturbative SO-splitting for AE calculations with rel=0 only',1) if (lsd.ne.0) call errore('ld1_readin',& 'spin-polarized perturbative corrections not available',1) endif if (rel == 5 ) then if (zed < 19.0_dp) then rel=0 else rel=1 endif endif if (rel < 0 .or. rel > 2) call errore('ld1_readin','wrong rel',1) ! ! No lsda with pseudopotential generation ! if (iswitch > 2) lsd = 0 if (iswitch==2) tm=.true. if (lsd == 0) then nspin = 1 else if(lsd == 1) then nspin = 2 if (rel == 2) call errore('ld1_readin', & & 'local spin density and spin-orbit not allowed',1) else call errore('ld1_readin','lsd not correct',1) endif if (config == 'default') CALL default_conf(zed,config) if (config == ' ') then if (ionode) call read_config (rel, lsd, nwf, el, nn, ll, oc, isw, jj) call bcast_config() else call el_config (config, rel, lsd, .true., nwf, el, nn, ll, oc, isw, jj) end if ! ! In the spin polarized or relativistic case adjust the occupations ! if (lsd == 1.and.iswitch==1) then call occ_spin(nwf,nwfx,el,nn,ll,oc,isw) else if (rel == 2) then call occ_spinorb(nwf,nwfx,el,nn,ll,jj,oc,isw,rel_dist) endif if (xmin==0.0_DP) then if (iswitch==1.and..not.vdw.and.rel>0) then xmin=-8.0_DP else xmin=-7.0_DP endif endif if (dx==0.0_DP) then if (iswitch==1.and..not.vdw) then dx=0.008_DP else dx=0.0125_DP endif endif if (xmin > -2.0_dp) call errore('ld1_readin','wrong xmin',1) if (dx <=0.0_dp) call errore('ld1_readin','wrong dx',1) ! ! generate the radial grid - note that if iswitch = 2 or 4 ! the radial grid is not generated but read from the pseudopotential file ! IF (iswitch == 1 .OR. iswitch == 3 ) THEN CALL do_mesh(rmax,zed,xmin,dx,0,grid) rhoc=0.0_dp ENDIF ! which_augfun = 'DEFAULT' if (iswitch == 1) then ! ! no more data needed for AE calculations ! (input unit can be safely closed) ! ios = close_input_file ( ) frozen_core=.false. return ! else if (iswitch == 3) then ! ! reading input for PP generation ! (do not yet close the input unit: will be needed later) ! zval=0.0_dp lloc=-1 rcloc=-1_dp nlcc=.false. new_core_ps=.false. rcore=0.0_dp rho0=0.0_dp tm = .false. pseudotype=0 jjs=0.0_dp ! paw defaults: lnc2paw = .false. rmatch_augfun=-1.0_dp ! force a crash rmatch_augfun_nc =.false. lgipaw_reconstruction = .true. use_paw_as_gipaw = .true. if (ionode) read(qestdin,inputp,err=500,iostat=ios) 500 call mp_bcast(ios, ionode_id, world_comm) call errore('ld1_readin','reading inputp',abs(ios)) call bcast_inputp() if(which_augfun=='DEFAULT') then if( (lpaw .and. lnc2paw) .or. (.not. lpaw) ) then which_augfun='AE' else which_augfun='BESSEL' endif endif if (lloc < 0 .and. rcloc <=0.0_dp) & call errore('ld1_readin','rcloc must be positive',1) if (pseudotype < 1.or.pseudotype > 3) & call errore('ld1_readin','specify correct pseudotype',1) if (rel==2 .and. pseudotype==1 ) & call errore('ld1_readin','Generation of a FR PP with'// & & ' pseudotype=1 not allowed',1) ! ! gipaw reconstruction is not implemented in the fully relativistic case ! if (rel==2.OR..NOT.lpaw) then lgipaw_reconstruction = .false. use_paw_as_gipaw = .false. endif if (which_augfun=='PSQ'.and.pseudotype.ne.3) & call errore('ld1_readin','PSQ requires pseudotype=3',1) ! if (ionode) & call read_psconfig (rel, lsd, nwfs, els, nns, lls, ocs, & isws, jjs, enls, rcut, rcutus ) call bcast_psconfig() ! if (rel==2) call occ_spinorbps & (nwfs,nwfsx,els,nns,lls,jjs,ocs,rcut,rcutus,enls,isws,rel_dist) ! lmax = maxval(lls(1:nwfs)) ! do ns=1,nwfs if (pseudotype < 3) rcutus(ns) = rcut(ns) do ns1=1,ns-1 if (lls(ns) == lls(ns1).and.pseudotype == 1) & call errore('ld1_readin','Two wavefunctions for the same l',1) enddo ! if (enls(ns) /= 0.0_dp .and. ocs(ns) > 0.0_dp) & call errore('ld1_readin','unbound states must be empty',1) if (rcut(ns) /= rcutus(ns)) then ! ! this channel is US. Check that there is at least another energy ! c1=0 do ns1=1,nwfs if (lls(ns) == lls(ns1) .and. jjs(ns) == jjs(ns1)) c1=c1+1 enddo if (c1 < 2) then write (stdout,'(/,5x,A)') & '!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!' call infomsg ('ld1_readin', & 'US requires at least two energies per channel '//els(ns)) write (stdout,'(5x,A)') & '!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' endif endif enddo if (nwfs > 1) then if (els(nwfs)==els(nwfs-1) .and. jjs(nwfs)==jjs(nwfs-1) .and. & lloc > -1) call errore('ld1_readin','only one local channel',1) endif nlc=0 nnl=0 end if ! ! reading input for PP testing ! jjts=0.0_dp jjtsc=0.0_dp nconf=1 configts=' ' frozen_core=.false. lsdts=lsd ecutmin = 0.0_dp ecutmax = 0.0_dp decut = 5.0_dp rm =30.0_dp ! ! default value for LDA-1/2 ! rcutv = -1.0 ! read test namelist, if present if (ionode) read(qestdin,test,end=300,err=300,iostat=ios) 300 call mp_bcast(ios, ionode_id, world_comm) if(iswitch==4.and.rcutv<0.0) call errore('ld1_readin','inconsistent rcutv',1) if (iswitch==2.or.iswitch==4) call errore('ld1_readin','reading test',abs(ios)) ! for LDA-1/2 if(iswitch==4) nconf = 2 ! call bcast_test() call mp_bcast(configts, ionode_id, world_comm) ! ! PP generation: if namelist test is not found, use defaults ! if (iswitch == 3 .and. ios /= 0 ) then ! ! use for testing the same configuration as for PP generation ! (unless a different one is explicitely specified in namelist &test) ! ns1 = 0 do ns=1,nwfs ! if ( ocs(ns) > 0.0_dp .or. & (ocs(ns) == 0.0_dp .and. enls(ns) == 0.0_dp) ) then ! ! copy states used in the PP generation to testing configuration ! Only bound states must be copied. Note that this WILL NOT WORK ! if bound states are not used in the generation of the PP ! ns1 = ns1 + 1 eltsc (ns1,1)= els (ns) nntsc (ns1,1)= nns (ns) lltsc (ns1,1)= lls (ns) octsc (ns1,1)= ocs (ns) iswtsc(ns1,1)= isws(ns) jjtsc (ns1,1)= jjs (ns) end if end do ! nwftsc(1) = ns1 else ! if (nconf > ncmax1.or.nconf < 1) & call errore('ld1_readin','nconf is wrong',1) if (iswitch == 3 .and. nconf > 1) & call errore('ld1_readin','too many test configurations',1) if (frozen_core.and.lsdts(1)==1) call errore('ld1_readin',& 'With frozen-core the first configuration must be spin-unpolarized',1) if (iswitch==3.and.lsdts(1)==1) call errore('ld1_readin',& 'No spin-polarization with iswitch==3',1) if (frozen_core) verbosity='high' ! do nc=1,nconf if (lsdts(nc)<0.or.lsdts(nc)>1) call errore('ld1_readin', & 'lsdts must be 0 or 1',1) if (rel==2.and.lsdts(nc)==1) call errore('ld1_readin',& 'Fully relativistic spin-polarized calculations not allowed',1) if (configts(nc) == ' ') then if (ionode) & call read_psconfig (rel, lsdts(nc), nwftsc(nc), eltsc(1,nc), & nntsc(1,nc), lltsc(1,nc), octsc(1,nc), iswtsc(1,nc), & jjtsc(1,nc), enltsc(1,nc), rcuttsc(1,nc), rcutustsc(1,nc) ) call mp_bcast(eltsc(:,nc),ionode_id, world_comm) call mp_bcast(enltsc(:,nc),ionode_id, world_comm) do ns=1,nwftsc(nc) do ns1=1,ns-1 if (eltsc(ns,nc) == eltsc(ns1,nc) & .and.ABS(jjtsc(ns,nc)-jjtsc(ns1,nc))<1.e-5_DP.and. & iswtsc(ns,nc)==iswtsc(ns1,nc)) & call errore('ld1_readin', & & 'Two test wavefunctions for the same n l',1) enddo enddo else call el_config( configts(nc), rel, lsdts(nc), .false., nwftsc(nc), & eltsc(1,nc), nntsc(1,nc), lltsc(1,nc), octsc(1,nc), & iswtsc(1,nc), jjtsc(1,nc)) endif enddo call bcast_pstsconfig() do nc=1,nconf ! ! adjust the occupations of the test cases if this is a lsd run ! if (lsdts(nc) == 1) then call occ_spin(nwftsc(nc),nwfsx,eltsc(1,nc),nntsc(1,nc),lltsc(1,nc),& octsc(1,nc), iswtsc(1,nc)) else if (rel == 2) then call occ_spinorb(nwftsc(nc),nwfsx,eltsc(1,nc), & nntsc(1,nc),lltsc(1,nc),jjtsc(1,nc),octsc(1,nc),iswtsc(1,nc),& rel_dist) endif end do endif zdum = zed do n=1,nwf if ( oc(n) > 0.0_dp) zdum = zdum - oc(n) end do ! do ns=1,nwftsc(1) if ( octsc(ns,1) > 0.0_dp) zdum = zdum + octsc(ns,1) end do ! if (zval == 0.0_DP) then zval = zdum if ( abs(nint(zdum)-zdum) > 1.d-8 .and. iswitch==3 ) then write(zdum_,'(f6.2)') zdum call errore ('ld1_readin', 'found noninteger valence ' & &//zdum_//', if you want this specify zval in inputp',1) end if else if ( abs(zval-zdum) > 1.d-8 ) then write(zdum_,'(f6.2)') zdum write(zval_,'(f6.2)') zval call errore ('ld1_readin','supplied ('//zval_//') and calculated (' & //zdum_//') valence charge do not match',1) end if ! ! PP testing: reading the pseudopotential ! if (iswitch ==2.or.iswitch==4) then ! ! input unit can be safely closed (and temporary file deleted) ! ios = close_input_file ( ) lpaw=.false. ! if (file_pseudo == ' ') & call errore('ld1_readin','file_pseudo is needed',1) if (matches('.upf',file_pseudo) .or. matches('.UPF', file_pseudo)) then ! ! UPF format ! call import_upf ( ) call check_mesh(grid) ! else if ( matches('.rrkj3', file_pseudo) .or. & matches('.RRKJ3', file_pseudo)) then ! ! Old RRKJ format ! call read_pseudo_rrkj3 (ios) ! if (ios /= 0) then ! ! try old Norm-Conserving format ! pseudotype = 1 ! else call check_mesh(grid) lmax=0 do ns=1,nwfs lmax=max(lmax,lls(ns)) enddo end if else ! ! Old Norm-Conserving format ! pseudotype = 1 ! endif ! if (pseudotype == 1) then ! call read_pseudo_ncpp (file_pseudo,zed,grid,ndmx, & dft,lmax,lloc,zval,nlcc,rhoc,vnl,vpsloc,rel) call check_mesh(grid) call set_dft_from_name(dft) ! do ns=1,lmax+1 ikk(ns)=grid%mesh enddo endif endif ! if (lpaw) then lsave_wfc = .true. if (pseudotype /= 3) call errore('ld1_readin', & 'please start from a US for generating a PAW dataset' ,pseudotype) if (latt /= 0) call errore('ld1_readin', & 'Latter correction not implemented in PAW' ,latt) call errore('ld1_readin', & 'PAW dataset generation and test is experimental' ,-1) if(use_paw_as_gipaw) then write(stdout,'(5x,a)') "PAW data will be used for GIPAW calculation" lgipaw_reconstruction = .true. ! this must always be true in this case endif endif return end subroutine ld1_readin subroutine bcast_input() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ld1inc, ONLY : zed, beta, tr2, iswitch, nlc, rlderiv, eminld, emaxld, & deld, lsd, rel, lsmall, isic, latt, title, prefix, vdw, & nld, noscf, relpert, file_charge, max_out_wfc implicit none #ifdef __MPI call mp_bcast( zed, ionode_id, world_comm ) call mp_bcast( beta, ionode_id, world_comm ) call mp_bcast( tr2, ionode_id, world_comm ) call mp_bcast( iswitch, ionode_id, world_comm ) call mp_bcast( nld, ionode_id, world_comm ) call mp_bcast( rlderiv, ionode_id, world_comm ) call mp_bcast( eminld, ionode_id, world_comm ) call mp_bcast( emaxld, ionode_id, world_comm ) call mp_bcast( deld, ionode_id, world_comm ) call mp_bcast( lsd, ionode_id, world_comm ) call mp_bcast( rel, ionode_id, world_comm ) call mp_bcast( lsmall, ionode_id, world_comm ) call mp_bcast( isic, ionode_id, world_comm ) call mp_bcast( latt, ionode_id, world_comm ) call mp_bcast( title, ionode_id, world_comm ) call mp_bcast( prefix, ionode_id, world_comm ) call mp_bcast( noscf, ionode_id, world_comm ) call mp_bcast( relpert, ionode_id, world_comm ) call mp_bcast( vdw, ionode_id, world_comm ) call mp_bcast( file_charge, ionode_id, world_comm ) call mp_bcast( max_out_wfc, ionode_id, world_comm ) #endif return end subroutine bcast_input subroutine bcast_inputp() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm use ld1inc, ONLY : pseudotype, tm, rho0, zval, lloc, nlcc, & rcore, rcloc, new_core_ps, lpaw, verbosity, & file_pseudopw, file_screen, file_core, file_beta, & file_chi, file_qvan, file_wfcaegen, file_wfcncgen, & file_wfcusgen, file_recon, which_augfun, & rmatch_augfun, lgipaw_reconstruction, lsave_wfc, & rmatch_augfun_nc, & use_paw_as_gipaw !EMINE implicit none #ifdef __MPI call mp_bcast( pseudotype, ionode_id, world_comm ) call mp_bcast( tm, ionode_id, world_comm ) call mp_bcast( rho0, ionode_id, world_comm ) call mp_bcast( zval, ionode_id, world_comm ) call mp_bcast( lloc, ionode_id, world_comm ) call mp_bcast( nlcc, ionode_id, world_comm ) call mp_bcast( rcore, ionode_id, world_comm ) call mp_bcast( rcloc, ionode_id, world_comm ) call mp_bcast( new_core_ps, ionode_id, world_comm ) call mp_bcast( lpaw, ionode_id, world_comm ) call mp_bcast( verbosity, ionode_id, world_comm ) call mp_bcast( file_pseudopw, ionode_id, world_comm ) call mp_bcast( file_screen, ionode_id, world_comm ) call mp_bcast( file_core, ionode_id, world_comm ) call mp_bcast( file_beta, ionode_id, world_comm ) call mp_bcast( file_chi, ionode_id, world_comm ) call mp_bcast( file_qvan, ionode_id, world_comm ) call mp_bcast( file_wfcaegen, ionode_id, world_comm ) call mp_bcast( file_wfcncgen, ionode_id, world_comm ) call mp_bcast( file_wfcusgen, ionode_id, world_comm ) call mp_bcast( file_recon, ionode_id, world_comm ) call mp_bcast( which_augfun, ionode_id, world_comm ) call mp_bcast( rmatch_augfun, ionode_id, world_comm ) call mp_bcast( rmatch_augfun_nc, ionode_id, world_comm ) call mp_bcast( lsave_wfc, ionode_id, world_comm ) call mp_bcast( lgipaw_reconstruction, ionode_id, world_comm ) #endif return end subroutine bcast_inputp subroutine bcast_test() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ld1inc, ONLY : nconf, file_pseudo, ecutmin, ecutmax, decut, rm, & frozen_core, lsdts implicit none #ifdef __MPI call mp_bcast( nconf, ionode_id, world_comm ) call mp_bcast( file_pseudo, ionode_id, world_comm ) call mp_bcast( ecutmin, ionode_id, world_comm ) call mp_bcast( ecutmax, ionode_id, world_comm ) call mp_bcast( decut, ionode_id, world_comm ) call mp_bcast( rm, ionode_id, world_comm ) call mp_bcast( frozen_core, ionode_id, world_comm ) call mp_bcast( lsdts, ionode_id, world_comm ) #endif return end subroutine bcast_test subroutine bcast_config() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ld1inc, ONLY : nwf, el, nn, ll, oc, isw, jj implicit none #ifdef __MPI call mp_bcast( nwf, ionode_id, world_comm ) call mp_bcast( el, ionode_id, world_comm ) call mp_bcast( nn, ionode_id, world_comm ) call mp_bcast( ll, ionode_id, world_comm ) call mp_bcast( oc, ionode_id, world_comm ) call mp_bcast( isw, ionode_id, world_comm ) call mp_bcast( jj, ionode_id, world_comm ) #endif return end subroutine bcast_config subroutine bcast_psconfig() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ld1inc, ONLY : nwfs, els, nns, lls, ocs, jjs, isws, enls, rcut, & rcutus implicit none #ifdef __MPI call mp_bcast( nwfs, ionode_id, world_comm ) call mp_bcast( els, ionode_id, world_comm ) call mp_bcast( nns, ionode_id, world_comm ) call mp_bcast( lls, ionode_id, world_comm ) call mp_bcast( ocs, ionode_id, world_comm ) call mp_bcast( jjs, ionode_id, world_comm ) call mp_bcast( isws, ionode_id, world_comm ) call mp_bcast( enls, ionode_id, world_comm ) call mp_bcast( rcut, ionode_id, world_comm ) call mp_bcast( rcutus, ionode_id, world_comm ) #endif return end subroutine bcast_psconfig subroutine bcast_pstsconfig() USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ld1inc, ONLY : nwftsc, nntsc, lltsc, octsc, jjtsc, iswtsc, rcuttsc,& rcutustsc implicit none #ifdef __MPI call mp_bcast( nwftsc, ionode_id, world_comm ) call mp_bcast( nntsc, ionode_id, world_comm ) call mp_bcast( lltsc, ionode_id, world_comm ) call mp_bcast( octsc, ionode_id, world_comm ) call mp_bcast( jjtsc, ionode_id, world_comm ) call mp_bcast( iswtsc, ionode_id, world_comm ) call mp_bcast( rcuttsc, ionode_id, world_comm ) call mp_bcast( rcutustsc, ionode_id, world_comm ) #endif return end subroutine bcast_pstsconfig atomic/src/c6_tfvw.f900000644000077300007730000004505612341332535015322 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! #undef DEBUG !--------------------------------------------------------------- subroutine c6_tfvw (mesh, zed, grid, rho_input) !-------------------------------------------------------------------- ! use kinds, only : DP use constants, only : e2, pi, fpi, BOHR_RADIUS_ANGS use ld1inc, only : lsd, nwf, oc, ll use radial_grids, only: radial_grid_type ! implicit none ! ! I/O variables ! type(radial_grid_type), intent(in):: grid integer mesh real (kind=8) :: rho_input(mesh) real (kind=8) :: zed, rho(mesh) ! !real (kind=8) :: vw_lambda=9.0_dp ! describes exactly the low-q limit !real (kind=8) :: vw_lambda=3.0_dp ! interpolate between high and low q's real (kind=8) :: vw_lambda=1.0_dp ! describes exactly the high-q limit ! ! local variables ! logical :: csi, l_add_tf_term real (kind=8) :: error, error2, e, charge, beta, u, alpha, dalpha, c6, du1, & du2, factor, ze2, thresh real (kind=8), allocatable :: veff(:), y(:), yy(:) real (kind=8), allocatable :: dvpot(:), dvscf(:), drho(:), dvhx(:), dvxc(:), pp(:) complex (kind=8), allocatable :: dy(:), drho_old(:) integer i, iter, n, l, ly, iu, Nu, Nc, counter, nstop, mesh_save allocate ( veff(mesh),y(mesh),yy(mesh)) allocate ( dvpot(mesh),dvscf(mesh),drho(mesh),dvhx(mesh),dvxc(mesh),pp(mesh) ) allocate ( dy(mesh), drho_old(mesh) ) ! write(6,'(/,/,/,5x,10(''-''),'' Compute C6 from polarizability with TFvW approx.'',10(''-''),/)') if (vw_lambda.ne.1.d0) write(6,*) " value of vw_lambda ", vw_lambda ! if (mesh.ne.grid%mesh) call errore('c6_tfwv',' mesh dimension is not as expected',1) do i = 1, mesh rho(i) = rho_input(i) / (fpi*grid%r(i)**2) end do ! counter = 1 do i = 1, mesh if (rho(i) .gt. 1.0d-30) counter = counter + 1 enddo mesh_save = mesh mesh = counter #ifdef DEBUG write (*,*) "mesh ", mesh #endif ! if (lsd .ne. 0) call errore ('c6_tfvw', 'implemented only for non-magnetic ions', lsd) csi = .true. do i = 1, nwf csi = csi .and. ( ((ll(i).eq.0) .and. (oc(i).eq.2 )) .or. & ((ll(i).eq.1) .and. (oc(i).eq.6 )) .or. & ((ll(i).eq.2) .and. (oc(i).eq.10)) .or. & ((ll(i).eq.3) .and. (oc(i).eq.14)) ) enddo if (.not. csi) call errore ('c6_tfvw', 'implemented only for closed-shell ions', 1) ! rho = 0.d0 ! open (7,file='rho.out',status='unknown',form='formatted') ! do i=1,mesh ! read (7,'(P5E20.12)') r(i), rho(i), y(i), y(i), y(i) ! write (6,'(P5E15.6)') r(i), rho(i) ! end do ! close (7) ! ! compute unperturbed effective potential ! call veff_of_rho(mesh,grid%dx,grid%r,grid%r2,rho,y,veff) #ifdef DEBUG write (*,*) "veff(1:3)" write (*,*) veff(1:3) write (*,*) "veff(mesh-5:mesh)" write (*,*) veff(mesh-5:mesh) #endif ! ! check that veff and y are what we think ! n = 1 l = 0 e = -1.d-7 charge=0.d0 ze2 = - zed * e2 thresh = 1.d-14 do i=1,mesh charge = charge + rho(i) * fpi * grid%r2(i) * grid%r(i) * grid%dx end do ! call solve_scheq(n,l,e,mesh,dx,r,sqr,r2,veff,zed,yy) call ascheq (n, l, e, mesh, grid, veff, ze2, thresh, yy, nstop) error = 0.d0 do i=1,mesh error = error + (y(i)-yy(i)/grid%sqr(i)*sqrt(charge))**2 * grid%r2(i) * grid%dx end do #ifdef DEBUG write (*,*) "ascheq called with mesh" write (*,*) "nstop", nstop, e write (*,*) "error ",error write (*,*) "y(1:3)" write (*,*) y(1:3) write (*,*) "y(mesh-2:mesh)" write (*,*) y(mesh-2:mesh) write (*,*) "yy(1:3)" write (*,*) yy(1:3) write (*,*) "yy(mesh-2:mesh)" write (*,*) yy(mesh-2:mesh) write (*,*) grid%sqr(1:3) write (*,*) "sqrt(charge)", sqrt(charge) #endif if (error > 1.d-8) then call errore('c6_tfvw','auxiliary funtions veff(r) and y(r) are inaccurate',1) end if ! ! initialize external perturbation (electric field) ! call init_dpot(grid%r,mesh,dvpot) ! ! derivative of xc-potential ! call dvxc_dn(mesh, rho, dvxc) ! !write(*,'(1PE20.12)')sum(abs(dvxc)) !stop write(6,'(5x,''Frequency dependent polarizability is written into freq-pol.dat'',/)') c6 = 0.0d0 alpha = 0.0d0 open(1, file = 'freq-pol.dat') write (1,'(15x," u alpha(angstrong) alpha(a.u.) ",/)') ! Nu = 230 Nc = 50 du1 = 0.1d0 du2 = 0.25d0 u = -du1 ! do iu=0,Nu ! if (iu .le. 50) then u = u + du1 else u = u + du2 endif ! if (iu.eq.0) then do i=1,mesh dvscf(i) = dvpot(i) drho_old(i) = 0.d0 end do end if beta = 0.05 dalpha = 1.0d+99 alpha = 0.d0 counter = 0 do while (dalpha > 1.d-9) counter = counter + 1 ! ! solve Sternheimer equation for the auxiliary wavefunction ! l = 1 ly = 0 call sternheimer(u*vw_lambda,l,ly,mesh,grid%dx,grid%r,grid%sqr,grid%r2,veff,zed,y,dvscf,dy) dy = dy*vw_lambda ! compute drho of r ! call drho_of_r(mesh, grid%dx, grid%r, grid%r2, y, dy, drho) #ifdef DEGUG write (*,*) "========================" write (*,*) "drho(1:3)" write (*,*) drho(1:3) write (*,*) "drho(20:22)" write (*,*) drho(20:22) write (*,*) "drho(40:42)" write (*,*) drho(40:42) write (*,*) "drho(mesh-2:mesh)" write (*,*) drho(mesh-2:mesh) #endif ! ! compute dv of drho (including the TF term) ! l_add_tf_term = .true. call dv_of_drho(mesh, grid%dx, grid%r,grid%r2,rho,drho,dvhx,dvxc,pp, l_add_tf_term) #ifdef DEGUG write (*,*) "========================" write (*,*) "dvhx(1:3)" write (*,*) dvhx(1:3) write (*,*) "dvhx(20:22)" write (*,*) dvhx(20:22) write (*,*) "dvhx(40:42)" write (*,*) dvhx(40:42) write (*,*) "dvhx(mesh-2:mesh)" write (*,*) dvhx(mesh-2:mesh) write (*,*) "========================" write (*,*) "pp(1:3)" write (*,*) pp(1:3) write (*,*) "pp(20:22)" write (*,*) pp(20:22) write (*,*) "pp(40:42)" write (*,*) pp(40:42) write (*,*) "pp(mesh-2:mesh)" write (*,*) pp(mesh-2:mesh) #endif ! ! mix ! error = 0.d0 error2 = 0.d0 do i=1,mesh dvscf(i) = dvscf(i) + beta * (dvpot(i)+dvhx(i) -dvscf(i)) error = error + abs (drho(i) -drho_old(i)) error2 = error2 + abs (drho(i) -drho_old(i))* grid%r(i) * grid%dx drho_old(i) = drho(i) end do dalpha = abs(alpha + pp(mesh)) alpha = -pp(mesh) ! write (*,'(4e16.6)') alpha, dalpha, error, error2 end do write (1,'(17x, f8.4, 3x, 1PE14.6, 9x, 1PE14.6)') u, pp(mesh)*BOHR_RADIUS_ANGS**3, pp(mesh) if (iu .eq. 0) & write (6,'(5x, "Static polarizability: ", f10.5, " (in A^3) --->", f10.5,& & " (in e^2a0^3)")') pp(mesh)*BOHR_RADIUS_ANGS**3, pp(mesh) if (iu .eq. 0) factor = 0.5d0 * du1 if (iu .gt. 0 .and. iu .lt. Nc) factor = du1 if (iu .eq. Nc) factor = 0.5d0 * ( du1 + du2) if (iu .gt. Nc .and. iu .lt. Nu) factor = du2 if (iu .eq. Nu) factor = 0.5d0 * du2 c6 = c6 + factor*alpha*alpha end do c6 = c6 * 3.d0 / pi write (*,'(/, 5x, a, f12.6)') "C6 coefficient in units [e2*a0**5]", c6/e2 ! write(6,'(/,5x,20(''-''),'' End of C6 calculation '',20(''-''),/)') deallocate ( dy ) deallocate ( veff, y, yy ) deallocate ( dvpot, dvscf, drho, dvhx, pp ) mesh = mesh_save return end subroutine !-------------------------------------------------------------------- subroutine veff_of_rho(mesh,dx,r,r2,rho,y,veff) !-------------------------------------------------------------------- ! compute unperturbed auxiliary wavefunction y and ! the corresponding effective potential veff ! use constants, only : e2, pi, fpi implicit none ! ! I/O variables ! integer mesh real (kind=8) :: dx, r(mesh), r2(mesh), rho(mesh), veff(mesh), y(mesh) ! ! local variables ! real (kind=8), allocatable :: vold(:) real (kind=8) :: dx2, error integer i, iter, k ! ! compute auxiliary wavefunction y ! do i=1,mesh y(i) = sqrt(rho(i)*r(i)*fpi) end do ! ! compute effective potential veff ! allocate (vold(mesh)) do i=1,mesh vold(i) = 0.d0 end do dx2= dx*dx error = 1.d0 k = 0 do while (error > 1.d-9) ! k=k+1 ! do i=2,mesh-1 veff(i) = ( y(i+1)/y(i) + y(i-1)/y(i) -2.d0 )/dx2 & - ( vold(i+1)*y(i+1)/y(i) + vold(i-1)*y(i-1)/y(i) -2.d0*vold(i) )/12.d0 end do veff(1) = veff(2) + (veff(3)-veff(2))*(r(1)-r(2))/(r(3)-r(2)) veff(mesh) = (y(mesh-1)/y(mesh) -2.d0 )/dx2 & - (vold(mesh-1)*y(mesh-1)/y(mesh) -2.d0*vold(mesh) )/12.d0 ! ! the routine that integrates the Sh.Eq. requires that v(mesh) is an upper bound ! veff(mesh) = max(veff(mesh),veff(mesh-1)) ! error = 0.d0 do i=1,mesh error = error + abs( veff(i) - vold(i) ) vold(i) = veff(i) end do error = error / mesh ! write (*,*) 'iteration # ', k, error end do deallocate (vold) ! do i=1,mesh veff(i) = (veff(i) -0.25d0)/r2(i) end do ! ! open (7,file='veff.out',status='unknown',form='formatted') ! write (7,*) "# r(i), rho(i), y(i), veff(i), veff(i)*r(i) " ! do i=0,mesh ! write (7,'(P6E15.6)') r(i), rho(i), y(i), veff(i), veff(i)*r(i) ! end do ! close (7) ! return end subroutine ! !-------------------------------------------------------------------- subroutine dv_of_drho(mesh,dx,r,r2,rho,drho,dvhx,dvxc,pp, l_add_tf_term) !-------------------------------------------------------------------- use constants, only : e2, pi, fpi ! use flags, only : HartreeFock, rpa implicit none ! ! I/O variables ! logical l_add_tf_term integer mesh real (kind=8) :: dx, r(mesh), r2(mesh) real (kind=8) :: rho(mesh), drho(mesh), dvhx(mesh), pp(mesh), dvxc(mesh) ! ! local variables ! real (kind=8) :: dr3, kf2, charge real (kind=8), allocatable :: qq(:) integer i allocate (qq(mesh)) do i=1,mesh dr3 = fpi * r2(i) * r(i) * dx pp(i) = drho(i) * r(i) * dr3 /3.d0 qq(i) = drho(i) / r2(i) * dr3 /3.d0 end do do i=2,mesh pp(i) = pp(i) + pp(i-1) end do ! write (*,*) "pp in dv_of_drho" ! write (*,*) pp(1:6) ! write (*,*) pp(mesh-5:mesh) ! write (*,*) "qq -prima in dv_of_drho" ! write (*,*) qq(1:6) ! write (*,*) qq(mesh-5:mesh) do i=mesh-1,1,-1 qq(i) = qq(i) + qq(i+1) end do ! write (*,*) "qq -dopo in dv_of_drho" ! write (*,*) qq(1:6) ! write (*,*) "r2 in dv_of_drho" ! write (*,*) r2(1:6) ! write (*,*) "r in dv_of_drho" ! write (*,*) r(1:6) do i=1,mesh dvhx(i) = e2 * ( pp(i) / r2(i) + qq(i) * r(i) ) ! Hartree term end do ! write (*,*) "Hartree in dv_of_drho" ! write (*,*) dvhx(1:6) ! write (*,*) dvhx(mesh-5:mesh) ! add TF term if (l_add_tf_term) then do i=1,mesh kf2 = ( 3.d0*pi*pi*rho(i) )**(2.d0/3.d0) dvhx(i) = dvhx(i) + e2/3.d0* kf2 / rho(i) * drho(i) end do end if ! !add xc term ! ! write (*,*) "dvxc in dv_of_drho" ! write (*,*) dvxc(1:6) do i=1,mesh dvhx(i) = dvhx(i) + dvxc(i) * drho(i) end do ! write (*,*) "Hartree + dvxc in dv_of_drho" ! write (*,*) dvhx(1:3) ! write (*,*) dvhx(mesh-2:mesh) ! deallocate (qq) return end subroutine !---------------------------------------------------------------------- subroutine dvxc_dn(mesh, rho, dvxc) !------------------------------------------------------------------- ! compute the derivative of xc-potential w.r.t local density. ! some routine in PH and flibs will be called ! use funct, only : dft_is_gradient, dmxc ! implicit none ! ! I/O variables ! integer :: mesh real(kind=8) :: rho(mesh), dvxc(mesh) ! ! local variables ! integer :: i ! ! ! if ( dft_is_gradient() ) & call errore ('dvxc_dn', 'gradient correction to dvxc not yet implemented', 1) do i = 1, mesh ! LDA only dvxc(i) = dmxc (rho(i)) ! end do ! return ! end subroutine dvxc_dn !-------------------------------------------------------------------- subroutine drho_of_r(mesh, dx, r, r2, y, dy, drho) !-------------------------------------------------------------------- ! compute the first order variation of the density from ! the zeroth and first order auxiliary wavefunctions y and dy ! use constants, only : e2, pi, fpi implicit none ! ! I/O vaiables ! integer mesh real (kind=8) :: dx, r(mesh), r2(mesh), y(mesh), drho(mesh) complex (kind=8) :: dy(mesh) ! local variables integer i do i=1,mesh drho(i) = 2.d0 * y(i) * real(dy(i)) * r(i) / (fpi*r2(i)) end do return end subroutine !-------------------------------------------------------------------- subroutine init_dpot(r,mesh,dvpot) !-------------------------------------------------------------------- ! ! initialize external potential ! use constants, only : e2 implicit none ! ! I/O variables ! integer mesh real (kind=8) :: r(mesh), dvpot(mesh) ! ! local variables ! integer i do i =1,mesh dvpot (i) = - e2*r(i) end do return end subroutine !-------------------------------------------------------------------- subroutine sternheimer(u, l, ll, mesh, dx, r, sqr, r2, vpot, zed, y, dvpot, dy) !-------------------------------------------------------------------- ! ! solve the sternheimer equation for imaginary frequency ! in radial coordinates by Numerov method ! implicit none ! ! I/O variables ! integer mesh, l, ll real (kind=8) :: u, dx, zed real (kind=8) :: r(mesh), sqr(mesh), r2(mesh) real (kind=8) :: vpot(mesh), y(mesh), dvpot(mesh) complex (kind=8) :: dy(mesh) ! ! local variables ! integer i, icl, j real (kind=8) :: ddx12, sqlhf, x2l2 complex (kind=8) :: gg, aa, bb, fac, e complex (kind=8), allocatable :: f(:), g(:), yy(:) allocate ( f(mesh), g(mesh), yy(mesh) ) ddx12=dx*dx/12.d0 sqlhf = (l+0.5d0)**2 x2l2 = 2*l+2 e = cmplx (0.d0, u, kind=8) ! ! set up the f-function and determine the position of its last ! change of sign ! f < 0 (approximatively) means classically allowed region ! f > 0 " " " forbidden " ! icl = 2 ! f(0) = ddx12 *( sqlhf + r2(0) * (vpot(0)-e) ) f(1) = ddx12 *( r2(1) * (vpot(1)-e) ) do i=2,mesh ! f(i) = ddx12 * ( sqlhf + r2(i) *(vpot(i)-e) ) f(i) = ddx12 * ( r2(i) *(vpot(i)-e) ) if( real(f(i)) .ne. sign(real(f(i)),real(f(i-1))) & .and. real(f(i)).gt.0d0 ) icl=i end do ! write (*,*) icl do i=1,mesh f(i) = ddx12 * ( sqlhf + r2(i) *(vpot(i)-e) ) end do do i=1,mesh f(i)=1.0d0-f(i) g(i)= ddx12 * r2(i) * dvpot(i) * y(i) end do ! step 1) determine a solution to the homogeneous equation that ! satisfies proper boundary conditions at 0 and infty ! NB it will NOT satisfy the homogeneous equation at icl ! ! determination of the wave-function in the first two points ! yy(1) = r(1)**(l+1) *(1.d0 - 2.d0*zed*r(1)/x2l2) / sqr(1) yy(2) = r(2)**(l+1) *(1.d0 - 2.d0*zed*r(2)/x2l2) / sqr(2) ! ! outward integration ! do i =2, icl-1 yy(i+1)=( (12.d0-10.d0*f(i))*yy(i)-f(i-1)*yy(i-1) )/f(i+1) end do ! ! rescale to 1 at icl ! fac = 1.d0/yy(icl) do i =1, icl yy(i)= yy(i) * fac end do ! ! determination of the wave-function in the last two points ! assuming y(mesh+1) = 0 and y(mesh) = dx ! yy(mesh) = dx yy(mesh-1) = (12.d0-10.d0*f(mesh))*yy(mesh)/f(mesh-1) ! ! inward integration ! do i = mesh-1,icl+1,-1 yy(i-1)=( (12.d0-10.d0*f(i))*yy(i)-f(i+1)*yy(i+1) )/f(i-1) if (abs(yy(i-1)).gt.1.d6) then fac = 1.d0/yy(i-1) do j=i-1,mesh yy(j) = yy(j) * fac end do end if end do ! ! rescale to 1 at icl ! fac = 1.d0 / yy(icl) do i = icl, mesh yy(i)= yy(i) * fac end do ! ! step 2) determine a solution to the inhomogeneous equation that ! satisfies proper boundary conditions at 0 and infty ! and matches in value at icl ! NB it will NOT satisfy the inhomogeneous equation at icl ! ! determination of the wave-function in the first two points ! dy(1) = r(1)**(l+1) *(1.d0 - 2.d0*zed*r(1)/x2l2) / sqr(1) dy(2) = r(2)**(l+1) *(1.d0 - 2.d0*zed*r(2)/x2l2) / sqr(2) ! ! outward integration ! do i =2, icl-1 gg = g(i+1) + 10.d0*g(i) + g(i-1) dy(i+1)=( (12.d0-10.d0*f(i))*dy(i)-f(i-1)*dy(i-1) + gg )/f(i+1) end do ! ! choose the solution that goes to 1 in icl ! fac = dy(icl) - 1.d0 do i = 1,icl dy(i) = dy(i) - fac * yy(i) end do ! ! determination of the wave-function in the last two points ! assuming y(mesh+1) = 0 and y(mesh) = dx ! dy(mesh) = dx dy(mesh-1) = (12.d0-10.d0*f(mesh))*yy(mesh)/f(mesh-1) ! ! inward integration ! do i = mesh-1,icl+1,-1 gg = g(i+1) + 10.d0*g(i) + g(i-1) dy(i-1)=( (12.d0-10.d0*f(i))*dy(i)-f(i+1)*dy(i+1) + gg )/f(i-1) if (abs(dy(i-1)).gt.1.d6) then if (abs(yy(i-1)).gt. 1.d-12) then fac = ( dy(i-1) - 1.d0 ) / yy(i-1) do j = i-1, mesh dy(j) = dy(j) - fac * yy(j) end do else do j = i-1, mesh dy(j) = 0.d0 end do end if end if end do ! ! choose the solution that goes to 1 in icl ! fac = dy(icl) - 1.d0 do i = icl, mesh dy(i) = dy(i) - fac * yy(i) end do ! ! step 3) chose the proper combination of dy and yy so that the ! inhomogeneous equation is satisfied also in icl i = icl gg = g(i+1) + 10.d0*g(i) + g(i-1) aa= (12.d0-10.d0*f(i))*dy(i)-f(i+1)*dy(i+1)-f(i-1)*dy(i-1) + gg bb= (12.d0-10.d0*f(i))*yy(i)-f(i+1)*yy(i+1)-f(i-1)*yy(i-1) ! write (*,*) aa, bb fac = aa/bb do i=1,mesh dy(i) = dy(i) - fac * yy(i) end do deallocate ( f, g, yy ) return end subroutine atomic/src/inward.f900000644000077300007730000000220612341332535015216 0ustar giannozzgiannozz! !--------------------------------------------------------------- subroutine inward(y,f,g,mesh,imatch) !--------------------------------------------------------------- ! inward integration, charlotte froese can j phys 41,1895(1963) ! use kinds, only:DP use radial_grids, only:ndmx implicit none ! ! I/O variables ! integer :: mesh, imatch real(DP) :: y(ndmx), f(ndmx), g(ndmx) ! ! local variables ! integer :: imp1, imp2, nm1, n real(DP) :: di, ff, expn real(DP) :: el(ndmx),c(ndmx) if (ndmx.lt.mesh) stop ' inward : ndmx .lt. mesh !!!!' ! set up el, and c vectors imp1=imatch+1 el(imp1)=10.d0*f(imp1)-12.d0 c(imp1)=g(imp1)-f(imatch)*y(imatch) imp2=imatch+2 nm1=mesh-1 do n=imp2,nm1 di=10.d0*f(n)-12.d0 el(n)=di-f(n)*f(n-1)/el(n-1) c(n)=g(n)-c(n-1)*f(n-1)/el(n-1) end do ! start with y=aexp(-ax)-b, with b="g"/f ff=12.d0*abs(1.d0-f(nm1)) expn=exp(-sqrt(ff)) y(mesh)=(c(nm1)*expn+g(nm1)*el(nm1)*(expn-1.d0)/ff)/(el(nm1)+f(mesh)*expn) ! inward integration do n=nm1,imp1,-1 y(n)=(c(n)-f(n+1)*y(n+1))/el(n) end do ! return end subroutine inward atomic/src/starting_potential.f900000644000077300007730000000356612341332535017656 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine starting_potential & (ndm,mesh,zval,zed,nwf,oc,nn,ll,r,enl, & v0,vxt,vpot,enne,nspin) !--------------------------------------------------------------- ! ! starting potential: generalized thomas-fermi atomic potential ! it is assumed that the effective charge seen by the reference ! electron cannot be smaller than 1 (far from the core) ! use kinds, only : DP use ld1inc, only : frozen_core, noscf implicit none integer :: nwf, nn(nwf), ll(nwf), ndm, mesh, n, i, nspin real(DP) :: r(ndm), vpot(ndm,2), v0(ndm), vxt(ndm), enl(nwf), oc(nwf), & zed, zval, zz, zen, enne, t,x, vext, oce real(DP), parameter :: e2 = 2.0_dp external vext ! enne = 0.0_dp zz = max(zed,zval) do n=1,nwf oce=max(0.0_dp, oc(n)) enne = enne + oce zen= 0.0_dp do i=1,nwf oce=max(0.0_dp, oc(i)) if(nn(i).lt.nn(n)) zen=zen+oce if(nn(i).eq.nn(n).and.ll(i).le.ll(n)) zen=zen+oce end do zen = max(zz-zen+1.0_dp,1.0_dp) if (ABS(enl(n))<1.d-7.or..not.frozen_core) enl(n) =-(zen/nn(n))**2 end do ! do i=1,mesh vxt(i)=vext(r(i)) x =r(i)*enne**(1.0_dp/3.0_dp)/0.885_dp t= zz/(1.0_DP+sqrt(x)*(0.02747_dp-x*(0.1486_dp-0.007298_dp*x)) & + x*(1.243_dp+x*(0.2302_dp+0.006944_dp*x))) t = max(1.0_dp,t) v0(i)= -e2 * zed / r(i) if (noscf) then vpot(i,1) = v0(i)+vxt(i) else vpot(i,1) = -e2*t/r(i) + vxt(i) endif enddo ! if (nspin.eq.2) then do i=1,mesh vpot(i,2)=vpot(i,1) enddo endif ! return end subroutine starting_potential atomic/src/run_lda_half.f900000644000077300007730000000543712341332535016361 0ustar giannozzgiannozz! ! Copyright (C) 2010 Quantm-Espresso group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine run_lda_half ! ! This routine is a driver to correct pseudopotentials with LDA-1/2 ! Courtesy of Leonardo Matheus Marion jorge, University of Sao Paolo (Brazil) ! L. G. Ferreira, M. Marques and L. K. Teles, Phys. Rev. B 78 125116 (2008) !--------------------------------------------------------------- ! use kinds, only : dp use io_global, only : ionode, ionode_id, stdout use mp, only : mp_bcast use radial_grids use ld1_parameters, only : nwfx use ld1inc, only : file_tests, prefix, nconf, rel, etot0, & nbeta, grid, psi, pseudotype, els, zed, bmat, & rcut, rcutus, rcutts, rcutusts, etot, etots0, etots, & nwf, lls, ikk, betas, ll, file_potscf, oc, el, & nwfts, nnts, llts, jjts, iswts, octs, elts, nstoaets, & nwftsc, nntsc, lltsc, jjtsc, iswtsc, octsc, eltsc,nstoaec, & file_wavefunctions, file_logder, file_pseudopw, & file_wavefunctionsps, file_logderps, vpot, vpsloc, rcutv implicit none integer & n, & ! counter on wavefunctions n1,& ! counter on mesh points ir,& ! counter on mesh points im,& ! position of the maximum nc,& ! counter on configurations nb ! counter on betas integer :: & nn_old(nwfx), ll_old(nwfx), nwf_old, isw_old(nwfx), lsd_old real(DP) :: & jj_old(nwfx), oc_old(nwfx), enl_old(nwfx), psi_old(ndmx,2,nwfx), beta2, f logical :: & core_state_old(nwfx) integer :: ios, ncut character(len=1) :: nch real(DP) :: dum, wrcutv real(DP) :: dvpot(ndmx,2) ! file_tests = trim(prefix)//'.test' ! if (ionode) & ! open(unit=13, file=file_tests, iostat=ios, err=1111, status='unknown') !1111 call mp_bcast(ios, ionode_id) ! call errore('ld1_setup','opening file_tests',abs(ios)) do nc=1,nconf write (nch, '(i1)') nc nwfts=nwftsc(nc) call set_conf(nc) call all_electron(.true.,nc) ! if (nc.eq.1) then dvpot = vpot elseif (nc .eq. 2) then dvpot = dvpot - vpot endif enddo ncut = 8 do ir=1, grid%mesh if (grid%r(ir).le.rcutv) then wrcutv = (1.0_dp - (grid%r(ir)/rcutv)**ncut)**3 dvpot(ir,1) = dvpot(ir,1)*wrcutv vpsloc(ir) = vpsloc(ir) - dvpot(ir,1) endif enddo ! ! re-call set conf to write in the pseudo file the Valence ! config without LDA-1/2 ! call set_conf(1) return end subroutine run_lda_half atomic/src/make.depend0000644000077300007730000003252012341332535015512 0ustar giannozzgiannozzadd_exchange.o : ../../Modules/constants.o add_exchange.o : ../../Modules/io_global.o add_exchange.o : ../../Modules/kind.o add_exchange.o : ../../Modules/radial_grids.o add_exchange.o : ld1inc.o add_exchange.o : parameters.o all_electron.o : ../../Modules/kind.o all_electron.o : ../../Modules/radial_grids.o all_electron.o : ld1inc.o ascheq.o : ../../Modules/kind.o ascheq.o : ../../Modules/radial_grids.o ascheqps.o : ../../Modules/io_global.o ascheqps.o : ../../Modules/kind.o ascheqps.o : ../../Modules/radial_grids.o ascheqps_drv.o : ../../Modules/kind.o ascheqps_drv.o : ../../Modules/radial_grids.o ascheqps_drv.o : ld1inc.o ascheqps_drv.o : parameters.o atomic_paw.o : ../../Modules/constants.o atomic_paw.o : ../../Modules/funct.o atomic_paw.o : ../../Modules/io_global.o atomic_paw.o : ../../Modules/kind.o atomic_paw.o : ../../Modules/mp.o atomic_paw.o : ../../Modules/mp_world.o atomic_paw.o : ../../Modules/parameters.o atomic_paw.o : ../../Modules/radial_grids.o atomic_paw.o : ld1inc.o atomic_paw.o : parameters.o atomic_paw.o : paw_type.o c6_dft.o : ../../Modules/constants.o c6_dft.o : ../../Modules/kind.o c6_dft.o : ../../Modules/radial_grids.o c6_dft.o : ld1inc.o c6_tfvw.o : ../../Modules/constants.o c6_tfvw.o : ../../Modules/funct.o c6_tfvw.o : ../../Modules/kind.o c6_tfvw.o : ../../Modules/radial_grids.o c6_tfvw.o : ld1inc.o calculate_gipaw_orbitals.o : ../../Modules/io_global.o calculate_gipaw_orbitals.o : ../../Modules/kind.o calculate_gipaw_orbitals.o : ../../Modules/radial_grids.o calculate_gipaw_orbitals.o : ld1inc.o calculate_gipaw_orbitals.o : parameters.o cfdsol.o : ../../Modules/kind.o chargeps.o : ../../Modules/kind.o chargeps.o : ../../Modules/radial_grids.o chargeps.o : ld1inc.o chargeps.o : parameters.o compute_chi.o : ../../Modules/io_global.o compute_chi.o : ../../Modules/kind.o compute_chi.o : ../../Modules/radial_grids.o compute_chi.o : ld1inc.o compute_chi_tm.o : ../../Modules/kind.o compute_chi_tm.o : ../../Modules/radial_grids.o compute_chi_tm.o : ld1inc.o compute_phi.o : ../../Modules/constants.o compute_phi.o : ../../Modules/io_global.o compute_phi.o : ../../Modules/kind.o compute_phi.o : ../../Modules/radial_grids.o compute_phi.o : ld1inc.o compute_phi_tm.o : ../../Modules/constants.o compute_phi_tm.o : ../../Modules/io_global.o compute_phi_tm.o : ../../Modules/kind.o compute_phi_tm.o : ../../Modules/radial_grids.o compute_phi_tm.o : ld1inc.o compute_phius.o : ../../Modules/io_global.o compute_phius.o : ../../Modules/kind.o compute_phius.o : ../../Modules/radial_grids.o compute_phius.o : ld1inc.o compute_potps.o : ../../Modules/kind.o compute_potps.o : ../../Modules/radial_grids.o compute_potps.o : ld1inc.o compute_potps_new.o : ../../Modules/kind.o compute_potps_new.o : ../../Modules/radial_grids.o compute_potps_new.o : ld1inc.o compute_q_3bess.o : ../../Modules/kind.o compute_q_3bess.o : ../../Modules/radial_grids.o compute_q_3bess.o : ld1inc.o compute_relpert.o : ../../Modules/kind.o compute_relpert.o : ../../Modules/radial_grids.o compute_relpert.o : ld1inc.o compute_solution.o : ../../Modules/io_global.o compute_solution.o : ../../Modules/kind.o compute_solution.o : ../../Modules/radial_grids.o default_conf.o : ../../Modules/kind.o descreening.o : ../../Modules/io_global.o descreening.o : ../../Modules/kind.o descreening.o : ../../Modules/mp.o descreening.o : ../../Modules/mp_world.o descreening.o : ../../Modules/radial_grids.o descreening.o : ld1inc.o descreening.o : parameters.o dfx_new.o : ../../Modules/constants.o dfx_new.o : ../../Modules/kind.o dfx_new.o : ../../Modules/radial_grids.o dfx_new.o : ld1inc.o dfx_new.o : parameters.o dir_outward.o : ../../Modules/kind.o dir_outward.o : ld1inc.o dirsol.o : ../../Modules/io_global.o dirsol.o : ../../Modules/kind.o dirsol.o : ../../Modules/radial_grids.o dirsol.o : ld1inc.o dmixp.o : ../../Modules/io_global.o dmixp.o : ../../Modules/kind.o drho0ofvx.o : ../../Modules/constants.o drho0ofvx.o : ../../Modules/kind.o drho0ofvx.o : ../../Modules/radial_grids.o drho0ofvx.o : ld1inc.o drho0ofvx.o : parameters.o drhoofv.o : ../../Modules/constants.o drhoofv.o : ../../Modules/kind.o drhoofv.o : ../../Modules/radial_grids.o drhoofv.o : ld1inc.o dvex.o : ../../Modules/constants.o dvex.o : ../../Modules/kind.o dvex.o : ../../Modules/radial_grids.o dvex.o : ld1inc.o el_config.o : ../../Modules/io_global.o el_config.o : ../../Modules/kind.o el_config.o : parameters.o elsd.o : ../../Modules/constants.o elsd.o : ../../Modules/funct.o elsd.o : ../../Modules/kind.o elsd.o : ../../Modules/radial_grids.o elsd.o : ld1inc.o elsd_highv.o : ../../Modules/constants.o elsd_highv.o : ../../Modules/kind.o elsd_highv.o : ../../Modules/radial_grids.o elsd_highv.o : ld1inc.o elsdps.o : ../../Modules/constants.o elsdps.o : ../../Modules/funct.o elsdps.o : ../../Modules/kind.o elsdps.o : ../../Modules/radial_grids.o elsdps.o : ld1inc.o elsdps.o : parameters.o elsdps_paw.o : ../../Modules/constants.o elsdps_paw.o : ../../Modules/funct.o elsdps_paw.o : ../../Modules/kind.o elsdps_paw.o : ../../Modules/radial_grids.o elsdps_paw.o : ld1inc.o elsdps_paw.o : parameters.o esic.o : ../../Modules/kind.o esic.o : ../../Modules/radial_grids.o esic.o : ld1inc.o export_upf.o : ../../Modules/constants.o export_upf.o : ../../Modules/funct.o export_upf.o : ../../Modules/kind.o export_upf.o : ../../Modules/pseudo_types.o export_upf.o : ../../Modules/radial_grids.o export_upf.o : ../../Modules/version.o export_upf.o : ../../Modules/write_upf_v2.o export_upf.o : ld1inc.o find_qi.o : ../../Modules/kind.o find_qi.o : ld1inc.o gener_pseudo.o : ../../Modules/io_global.o gener_pseudo.o : ../../Modules/kind.o gener_pseudo.o : ../../Modules/mp.o gener_pseudo.o : ../../Modules/radial_grids.o gener_pseudo.o : atomic_paw.o gener_pseudo.o : ld1inc.o gener_pseudo.o : parameters.o grad_log.o : ../../Modules/kind.o green.o : ../../Modules/kind.o green.o : ../../Modules/radial_grids.o green.o : ld1inc.o import_upf.o : ../../Modules/constants.o import_upf.o : ../../Modules/funct.o import_upf.o : ../../Modules/kind.o import_upf.o : ../../Modules/pseudo_types.o import_upf.o : ../../Modules/radial_grids.o import_upf.o : ../../Modules/upf.o import_upf.o : atomic_paw.o import_upf.o : ld1inc.o import_upf.o : parameters.o import_upf.o : paw_type.o int_0_inf_dr.o : ../../Modules/kind.o int_0_inf_dr.o : ../../Modules/radial_grids.o integrate_inward.o : ../../Modules/kind.o integrate_inward.o : ../../Modules/radial_grids.o integrate_outward.o : ../../Modules/kind.o integrate_outward.o : ../../Modules/radial_grids.o intref.o : ../../Modules/kind.o intref.o : ../../Modules/radial_grids.o inward.o : ../../Modules/kind.o inward.o : ../../Modules/radial_grids.o ld1.o : ../../Modules/command_line_options.o ld1.o : ../../Modules/environment.o ld1.o : ../../Modules/mp_global.o ld1.o : ../../Modules/radial_grids.o ld1.o : ld1inc.o ld1_readin.o : ../../Modules/constants.o ld1_readin.o : ../../Modules/funct.o ld1_readin.o : ../../Modules/io_global.o ld1_readin.o : ../../Modules/kind.o ld1_readin.o : ../../Modules/mp.o ld1_readin.o : ../../Modules/mp_world.o ld1_readin.o : ../../Modules/open_close_input_file.o ld1_readin.o : ../../Modules/parameters.o ld1_readin.o : ../../Modules/radial_grids.o ld1_readin.o : atomic_paw.o ld1_readin.o : ld1inc.o ld1_readin.o : parameters.o ld1_setup.o : ../../Modules/funct.o ld1_setup.o : ../../Modules/kind.o ld1_setup.o : ld1inc.o ld1_writeout.o : ../../Modules/funct.o ld1_writeout.o : ../../Modules/io_global.o ld1_writeout.o : ../../Modules/mp.o ld1_writeout.o : ../../Modules/mp_world.o ld1_writeout.o : ../../Modules/open_close_input_file.o ld1_writeout.o : ../../Modules/radial_grids.o ld1_writeout.o : ld1inc.o ld1_writeout.o : paw_type.o ld1inc.o : ../../Modules/kind.o ld1inc.o : ../../Modules/radial_grids.o ld1inc.o : parameters.o ld1inc.o : paw_type.o lderiv.o : ../../Modules/io_global.o lderiv.o : ../../Modules/kind.o lderiv.o : ../../Modules/mp.o lderiv.o : ../../Modules/radial_grids.o lderiv.o : ld1inc.o lderiv.o : parameters.o lderivps.o : ../../Modules/io_global.o lderivps.o : ../../Modules/kind.o lderivps.o : ../../Modules/mp.o lderivps.o : ../../Modules/radial_grids.o lderivps.o : ld1inc.o lderivps.o : parameters.o lschps.o : ../../Modules/kind.o lschps.o : ../../Modules/radial_grids.o lschps.o : ld1inc.o new_potential.o : ../../Modules/constants.o new_potential.o : ../../Modules/funct.o new_potential.o : ../../Modules/kind.o new_potential.o : ../../Modules/radial_grids.o new_potential.o : ld1inc.o newd_at.o : ../../Modules/kind.o newd_at.o : ../../Modules/radial_grids.o newd_at.o : ld1inc.o nodenum.o : ../../Modules/kind.o normalize.o : ../../Modules/io_global.o normalize.o : ../../Modules/kind.o normalize.o : ../../Modules/radial_grids.o normalize.o : ld1inc.o normalize.o : parameters.o occ_spin.o : ../../Modules/kind.o occ_spin.o : ../../Modules/radial_grids.o outward.o : ../../Modules/kind.o outward.o : ../../Modules/radial_grids.o partial_wave_expansion.o : ../../Modules/io_global.o partial_wave_expansion.o : ../../Modules/kind.o partial_wave_expansion.o : ../../Modules/mp.o partial_wave_expansion.o : ../../Modules/radial_grids.o partial_wave_expansion.o : ld1inc.o partial_wave_expansion.o : parameters.o paw_type.o : ../../Modules/kind.o paw_type.o : ../../Modules/radial_grids.o pseudo_q.o : ../../Modules/io_global.o pseudo_q.o : ../../Modules/kind.o pseudo_q.o : ld1inc.o pseudo_q.o : parameters.o pseudovloc.o : ../../Modules/io_global.o pseudovloc.o : ../../Modules/kind.o pseudovloc.o : ../../Modules/radial_grids.o pseudovloc.o : ld1inc.o read_pseudo_ncpp.o : ../../Modules/constants.o read_pseudo_ncpp.o : ../../Modules/kind.o read_pseudo_ncpp.o : ../../Modules/radial_grids.o read_pseudo_rrkj3.o : ../../Modules/funct.o read_pseudo_rrkj3.o : ../../Modules/kind.o read_pseudo_rrkj3.o : ../../Modules/radial_grids.o read_pseudo_rrkj3.o : ld1inc.o run_lda_half.o : ../../Modules/io_global.o run_lda_half.o : ../../Modules/kind.o run_lda_half.o : ../../Modules/mp.o run_lda_half.o : ../../Modules/radial_grids.o run_lda_half.o : ld1inc.o run_lda_half.o : parameters.o run_pseudo.o : ../../Modules/kind.o run_pseudo.o : ../../Modules/radial_grids.o run_pseudo.o : atomic_paw.o run_pseudo.o : ld1inc.o run_pseudo.o : parameters.o run_test.o : ../../Modules/io_global.o run_test.o : ../../Modules/kind.o run_test.o : ../../Modules/mp.o run_test.o : ../../Modules/mp_world.o run_test.o : ../../Modules/radial_grids.o run_test.o : ld1inc.o run_test.o : parameters.o scf.o : ../../Modules/constants.o scf.o : ../../Modules/funct.o scf.o : ../../Modules/kind.o scf.o : ../../Modules/radial_grids.o scf.o : ld1inc.o seriebes.o : ../../Modules/kind.o set_psi_in.o : ../../Modules/kind.o set_psi_in.o : ../../Modules/radial_grids.o set_psi_in.o : ld1inc.o set_rc_rv.o : ../../Modules/kind.o set_rc_rv.o : ld1inc.o set_rc_rv.o : parameters.o set_rho_core.o : ../../Modules/constants.o set_rho_core.o : ../../Modules/io_global.o set_rho_core.o : ../../Modules/kind.o set_rho_core.o : ../../Modules/mp.o set_rho_core.o : ../../Modules/mp_world.o set_rho_core.o : ld1inc.o set_sl3.o : ../../Modules/kind.o sic_correction.o : ../../Modules/constants.o sic_correction.o : ../../Modules/funct.o sic_correction.o : ../../Modules/kind.o sic_correction.o : ../../Modules/radial_grids.o sic_correction.o : ld1inc.o start_potps.o : ../../Modules/io_global.o start_potps.o : ../../Modules/kind.o start_potps.o : ../../Modules/radial_grids.o start_potps.o : ld1inc.o start_scheq.o : ../../Modules/kind.o start_scheq.o : ../../Modules/radial_grids.o starting_potential.o : ../../Modules/kind.o starting_potential.o : ld1inc.o test_bessel.o : ../../Modules/constants.o test_bessel.o : ../../Modules/io_global.o test_bessel.o : ../../Modules/kind.o test_bessel.o : ld1inc.o trou.o : ../../Modules/kind.o trou.o : ../../Modules/random_numbers.o v_of_rho_at.o : ../../Modules/constants.o v_of_rho_at.o : ../../Modules/funct.o v_of_rho_at.o : ../../Modules/kind.o v_of_rho_at.o : ../../Modules/radial_grids.o v_of_rho_at.o : ld1inc.o vdpack.o : ../../Modules/kind.o vext.o : ../../Modules/kind.o vpack.o : ../../Modules/kind.o vxcgc.o : ../../Modules/constants.o vxcgc.o : ../../Modules/funct.o vxcgc.o : ../../Modules/kind.o write_ae_pseudo.o : ../../Modules/io_global.o write_ae_pseudo.o : ../../Modules/kind.o write_ae_pseudo.o : ../../Modules/mp.o write_ae_pseudo.o : ld1inc.o write_cpmd.o : ../../Modules/constants.o write_cpmd.o : ../../Modules/funct.o write_cpmd.o : ../../Modules/kind.o write_files.o : ../../Modules/io_global.o write_files.o : ../../Modules/kind.o write_files.o : ../../Modules/mp.o write_files.o : ../../Modules/mp_world.o write_files.o : ../../Modules/radial_grids.o write_files.o : ld1inc.o write_paw_recon.o : ../../Modules/io_global.o write_paw_recon.o : ../../Modules/kind.o write_paw_recon.o : ../../Modules/mp.o write_paw_recon.o : ../../Modules/mp_world.o write_paw_recon.o : ld1inc.o write_pseudo.o : ../../Modules/constants.o write_pseudo.o : ../../Modules/funct.o write_pseudo.o : ../../Modules/kind.o write_results.o : ../../Modules/constants.o write_results.o : ../../Modules/funct.o write_results.o : ../../Modules/io_global.o write_results.o : ../../Modules/kind.o write_results.o : ../../Modules/mp.o write_results.o : ../../Modules/mp_world.o write_results.o : ../../Modules/radial_grids.o write_results.o : ld1inc.o write_resultsps.o : ../../Modules/constants.o write_resultsps.o : ../../Modules/funct.o write_resultsps.o : ../../Modules/io_global.o write_resultsps.o : ../../Modules/kind.o write_resultsps.o : ../../Modules/mp.o write_resultsps.o : ../../Modules/radial_grids.o write_resultsps.o : ld1inc.o atomic/src/compute_phi.f900000644000077300007730000001762212341332535016256 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine compute_phi(lam,ik,chir,phi_out,xc,iflag,occ,e,els_in) !-------------------------------------------------------------------------- ! ! This routine computes the phi functions by pseudizing the ! all_electron chi functions. In input it receives, the point ! ik where the cut is done, the angular momentum lam, ! and the all electron wavefunction ! ! ! use io_global, only : stdout use kinds, only : DP use constants, only: pi use radial_grids, only: ndmx use ld1inc, only: grid, tm, rho0 implicit none integer :: & lam, & ! input: the angular momentum ik, & ! input: the point corresponding to rc iflag ! input: if 1 print the message real(DP) :: & xc(8), & ! output: the coefficients of the Bessel functions occ, & ! input: the occupation of the level e ! input: the energy of the level real(DP) :: & chir(ndmx), & ! input: the all-electron function phi_out(ndmx) ! output: the phi function character(len=2) :: els_in ! input: the label of the state ! real(DP) :: & fae, & ! the value of the all-electron function f1ae, & ! its first derivative f2ae, & ! the second derivative wmax, & ! den, & ! denominator faenor ! the norm of the function integer :: & isign, &! sign of the max of the ae-wfc n, nst, nnode, nc, nc1, ij real(DP) :: & gi(ndmx), j1(ndmx,4), & jnor, psnor, fact(4), & cm(10), bm(4), & delta, a, b, c, deter, gamma, & lamda0, lamda3, lamda4, mu0, mu4, s0, s4, t0, t4 real(DP), external :: deriv_7pts, deriv2_7pts, int_0_inf_dr integer :: & iok, & ! number of nodes nbes ! number of Bessel functions to be used ! ! decide whether to use 4 Bessel functions or 3 (default) ! if ( (rho0 /= 0.0_dp) .and. (lam == 0) ) then nbes = 4 else nbes = 3 end if ! nst=(lam+1)*2 ! ! compute the first and second derivative of all-electron function ! fae=chir(ik) f1ae=deriv_7pts(chir,ik,grid%r(ik),grid%dx) f2ae=deriv2_7pts(chir,ik,grid%r(ik),grid%dx) ! ! compute the norm of the all-electron function ! do n=1,ik+1 gi(n)=chir(n)**2 enddo faenor=int_0_inf_dr(gi,grid,ik,nst) ! ! ! RRKJ: the pseudo-wavefunction is written as an expansion into (3 or 4) ! spherical bessel functions for r < r_c ! find q_i with the correct log derivatives call find_qi(f1ae/fae,xc(nbes+1),ik,lam,nbes,1,iok) if (iok.ne.0) & call errore('compute phi','problem with the q_i coefficients',1) ! ! compute the bessel functions ! do nc=1,nbes call sph_bes(ik+5,grid%r,xc(nbes+nc),lam,j1(1,nc)) jnor=j1(ik,nc)*grid%r(ik) fact(nc)=chir(ik)/jnor do n=1,ik+5 j1(n,nc)=j1(n,nc)*grid%r(n)*chir(ik)/jnor enddo enddo ! ! compute the bm functions (second derivative of the j1) ! and the integrals for cm ! ij=0 do nc=1, nbes bm(nc)=deriv2_7pts(j1(1,nc),ik,grid%r(ik),grid%dx) do nc1=1,nc ij=ij+1 do n=1,ik gi(n)=j1(n,nc)*j1(n,nc1) enddo cm(ij)=int_0_inf_dr(gi,grid,ik,nst) enddo enddo ! ! solve the second order equation ! if (nbes == 4) then wmax=0.0_dp do n=1,grid%mesh if (abs(chir(n)) > wmax .and. grid%r(n) < 4.0_dp) then wmax=abs(chir(n)) if(chir(n).lt.0.0_dp)then isign=-1 else isign=+1 endif endif enddo lamda0=(f2ae-bm(1))/(bm(2)-bm(1)) lamda3=(bm(3)-bm(1))/(bm(2)-bm(1)) lamda4=(bm(4)-bm(1))/(bm(2)-bm(1)) den=abs(occ) mu0=(isign*sqrt(rho0*4.0_dp*pi/den) & -fact(1)+fact(1)*lamda0-fact(2)*lamda0) & /(fact(1)*lamda3-fact(1)-fact(2)*lamda3+fact(3)) mu4=(fact(1)*lamda4-fact(1)-fact(2)*lamda4+fact(4)) & /(fact(1)*lamda3-fact(1)-fact(2)*lamda3+fact(3)) s0=lamda0-mu0*lamda3 s4=lamda4-mu4*lamda3 t0=1.0_dp-lamda0+mu0*lamda3-mu0 t4=1.0_dp+mu4*lamda3-mu4-lamda4 a=cm(1)*t4**2+cm(3)*s4**2+cm(6)*mu4**2+cm(10) & +2.0_dp*cm(4)*t4*mu4+2.0_dp*cm(2)*t4*s4+2.0_dp*cm(5)*s4*mu4 & -2.0_dp*cm(7)*t4-2.0_dp*cm(8)*s4-2.0_dp*cm(9)*mu4 b=-2.0_dp*cm(1)*t0*t4-2.0_dp*cm(3)*s0*s4-2.0_dp*cm(6)*mu0*mu4 & -2.0_dp*cm(4)*t0*mu4-2.0_dp*cm(4)*t4*mu0-2.0_dp*cm(2)*t0*s4 & -2.0_dp*cm(2)*t4*s0-2.0_dp*cm(5)*s0*mu4-2.0_dp*cm(5)*s4*mu0 & +2.0_dp*cm(7)*t0+2.0_dp*cm(8)*s0+2.0_dp*cm(9)*mu0 c=cm(1)*t0**2+cm(3)*s0**2+cm(6)*mu0**2+2.0_dp*cm(4)*t0*mu0 & +2.0_dp*cm(2)*t0*s0+2.0_dp*cm(5)*s0*mu0-faenor deter=b**2-4.0_dp*a*c if (deter < 0.0_dp) then call infomsg ('compute phi','negative determinant') write(stdout,100) f1ae/fae, f2ae, faenor 100 format(/5x,' ld= ',f10.6,' f2ae',f10.6,' faenor',f10.6) iok=1 return endif xc(4)=(-b+sqrt(deter))/(2.0_dp*a) xc(3)=mu0-mu4*xc(4) xc(2)=s0-s4*xc(4) xc(1)=t0-t4*xc(4) ! do n=1,ik phi_out(n)= xc(1)*j1(n,1) + xc(2)*j1(n,2) & + xc(3)*j1(n,3) + xc(4)*j1(n,4) enddo else gamma=(bm(3)-bm(1))/(bm(2)-bm(1)) delta=(f2ae-bm(1))/(bm(2)-bm(1)) a=(gamma-1.0_dp)**2*cm(1)+gamma**2*cm(3) & -2.0_dp*gamma*(gamma-1.0_dp)*cm(2) & +2.0_dp*(gamma-1.0_dp)*cm(4)-2.0_dp*gamma*cm(5)+cm(6) b=2.0_DP*(1.0_dp-delta)*(gamma-1.0_dp)*cm(1) & -2.0_dp*gamma*delta*cm(3) & -2.0_dp*gamma*(1.0_dp-delta)*cm(2) & +2.0_dp*delta*(gamma-1.0_dp)*cm(2) & +2.0_dp*(1.0_dp-delta)*cm(4)+2.0_dp*delta*cm(5) c=-faenor+(1.0_dp-delta)**2*cm(1)+delta**2*cm(3) & +2.0_dp*delta*(1.0_dp-delta)*cm(2) deter=b**2-4.0_dp*a*c if (deter < 0.0_dp) then call infomsg ('compute phi','negative determinant') write(stdout,110) f1ae/fae, f2ae, faenor 110 format (/5x,' ld= ',f10.6,' f2ae',f10.6, ' faenor',f10.6) iok=1 return endif xc(3)=(-b+sqrt(deter))/(2.0_dp*a) xc(2)=-xc(3)*gamma+delta xc(1)=1.0_dp-xc(2)-xc(3) do n=1,ik phi_out(n)= xc(1)*j1(n,1) + xc(2)*j1(n,2) & + xc(3)*j1(n,3) enddo endif do nc=1,nbes xc(nc)=xc(nc)*fact(nc) enddo ! ! for r > r(ik) the pseudo and all-electron psi(r) coincide ! do n=ik+1,grid%mesh phi_out(n)= chir(n) enddo ! ! check for the norm of the pseudo wavefunction ! do n=1,ik gi(n)=phi_out(n)**2 enddo psnor=int_0_inf_dr(gi,grid,ik,nst) if (iflag == 1) then write(stdout,130) els_in,grid%r(ik),2.0_dp*xc(6)**2 130 format (/ /5x, ' Wfc ',a3,' rcut=',f6.3, & ' Estimated cut-off energy= ', f11.2,' Ry') if (nbes == 4) write(stdout,140) rho0 140 format (5x,' Using 4 Bessel functions for this wfc,', & ' rho(0) =',f6.3) ! write(stdout,'(5x," AE norm = ",f6.3," PS norm = ",f6.3)') faenor, psnor end if ! ! check for absence of nodes in the pseudo wavefunction ! nnode=0 do n=1,ik+1 if ( phi_out(n) .ne. sign(phi_out(n),phi_out(n+1)) ) then if (iflag==1) write(stdout,150) lam,grid%r(n) 150 format (5x,'l=',i4,' Node at ',f10.8) nnode=nnode+1 endif enddo iok=nnode if (iflag == 1) then write(stdout,160) nnode,grid%r(ik) 160 format (5x,' This function has ',i4,' nodes', ' for 0 < r < ',f8.3) if (nnode>0) call errore('compute_phi','phi has nodes before r_c',1) endif return end subroutine compute_phi atomic/src/ld1_writeout.f900000644000077300007730000001461412341332535016362 0ustar giannozzgiannozz! ! Copyright (C) 2004-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine ld1_writeout !--------------------------------------------------------------------- ! ! This routine writes on output the quantities which defines ! a multiprojector pseudopotential. It can be in the ! Vanderbilt form or in the norm-conserving form ! use radial_grids, only: ndmx use io_global, only : qestdin, stdout, ionode, ionode_id use mp, only : mp_bcast use mp_world, only : world_comm use ld1inc, only : file_pseudopw, zed, grid, & nconf , lpaw, rel, pawsetup, pseudotype, & rhoc, vnl, phits, vpsloc, & elts, llts, octs, rcut, etots, nwfts, & lmax, lloc, zval, nlc, nnl, alps, alpc, alc, cc, nlcc, & iswitch use funct, only : get_dft_name use paw_type, only : deallocate_pseudo_paw use open_close_input_file, only: close_input_file implicit none integer :: & ios, & ! I/O control iunps ! the unit with the pseudopotential logical, external :: matches logical :: oldformat character (len=20) :: dft_name if (file_pseudopw == ' ') return if (iswitch/=4.and.nconf > 1) & call errore('ld1_writeout','more than one test configuration',1) if ( (( rel == 2) .or. lpaw) & .and. .not. matches('.UPF',file_pseudopw) & .and. .not. matches('.upf',file_pseudopw) ) then file_pseudopw=trim(file_pseudopw)//'.UPF' end if oldformat = .not. matches('.UPF',file_pseudopw) .and. & .not. matches('.upf',file_pseudopw) iunps=28 if (ionode) & open(unit=iunps, file=trim(file_pseudopw), status='unknown', & form='formatted', err=50, iostat=ios) 50 call mp_bcast(ios, ionode_id, world_comm) call errore('ld1_writeout','opening file_pseudopw',abs(ios)) if (ionode) then if (oldformat) then ! if (pseudotype == 1) then dft_name = get_dft_name() ! ! write in CPMD format if ( matches('.psp',file_pseudopw) ) then call write_cpmd & (iunps,zed,grid%xmin,grid%dx,grid%mesh,ndmx,grid%r,grid%r2, & dft_name,lmax,lloc,zval,nlc,nnl,cc,alpc,alc,alps,nlcc, & rhoc,vnl,phits,vpsloc,elts,llts,octs,rcut,etots,nwfts) else ! ! write old "NC" format (semilocal) ! call write_pseudo & (iunps,zed,grid%xmin,grid%dx,grid%mesh,ndmx,grid%r,grid%r2, & dft_name,lmax,lloc,zval,nlc,nnl,cc,alpc,alc,alps,nlcc, & rhoc,vnl,phits,vpsloc,elts,llts,octs,etots,nwfts) end if else ! ! write old "RRKJ" format (nonlocal) ! call write_rrkj ( iunps ) end if ! else ! call export_upf(iunps, qestdin) ! if(lpaw) call deallocate_pseudo_paw( pawsetup ) ! endif ! close(iunps) ! close input data unit if not done previously ios = close_input_file ( ) endif ! return end subroutine ld1_writeout !--------------------------------------------------------------------- subroutine write_rrkj (iunps) !--------------------------------------------------------------------- ! use ld1inc, only : title, pseudotype, rel, nlcc, zval, etots, lmax, & els, nns, lls, rcut, rcutus, betas, phis, grid, & nwfs, nbeta, bmat, qq, qvan, ikk, rhoc, rhos, & vpsloc, ocs, rcloc use funct, only: get_iexch, get_icorr, get_igcx, get_igcc, dft_is_nonlocc implicit none ! integer, intent(in):: iunps ! I/O unit ! integer :: nb, mb, & ! counters on beta functions ios, & ! I/O control ir ! counter on mesh points integer :: iexch, icorr, igcx, igcc, inlc logical :: nonlocc ! ! nonlocc = dft_is_nonlocc() if (nonlocc) & CALL errore('write_rrkj','non-local functional not implemented yet', 1) write( iunps, '(a75)', err=100, iostat=ios ) title ! write( iunps, '(i5)',err=100, iostat=ios ) pseudotype if (rel > 0) then write( iunps, '(2l5)',err=100, iostat=ios ) .true., nlcc else write( iunps, '(2l5)',err=100, iostat=ios ) .false., nlcc endif iexch = get_iexch() icorr = get_icorr() igcx = get_igcx() igcc = get_igcc() inlc = 0 write( iunps, '(4i5)',err=100, iostat=ios ) iexch, icorr, igcx, igcc write( iunps, '(2e17.11,i5)') zval, etots, lmax write( iunps, '(4e17.11,i5)',err=100, iostat=ios ) & grid%xmin,grid%rmax,grid%zmesh,grid%dx,grid%mesh write( iunps, '(2i5)', err=100, iostat=ios ) nwfs, nbeta write( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rcut(nb), nb=1,nwfs ) write( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rcutus(nb), nb=1,nwfs ) do nb=1,nwfs write(iunps,'(a2,2i3,f6.2)',err=100,iostat=ios) & els(nb), nns(nb), lls(nb), ocs(nb) enddo do nb=1,nbeta write ( iunps, '(i6)',err=100, iostat=ios ) ikk(nb) write ( iunps, '(1p4e19.11)',err=100, iostat=ios ) & ( betas(ir,nb), ir=1,ikk(nb)) do mb=1,nb write( iunps, '(1p4e19.11)', err=100, iostat=ios ) & bmat(nb,mb) if (pseudotype == 3) then write(iunps,'(1p4e19.11)',err=100,iostat=ios) & qq(nb,mb) write(iunps,'(1p4e19.11)',err=100,iostat=ios) & (qvan(ir,nb,mb),ir=1,grid%mesh) endif enddo enddo ! ! writes the local potential ! write( iunps, '(1p4e19.11)',err=100, iostat=ios ) rcloc, & ( vpsloc(ir), ir=1,grid%mesh ) ! ! writes the atomic charge ! write( iunps, '(1p4e19.11)',err=100, iostat=ios ) & ( rhos(ir,1), ir=1,grid%mesh ) ! ! If present writes the core charge ! if ( nlcc ) then write( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ( rhoc(ir), ir=1,grid%mesh ) endif ! ! Writes the wavefunctions of the atom ! write( iunps, '(1p4e19.11)', err=100, iostat=ios ) & ((phis(ir,nb),ir=1,grid%mesh),nb=1,nwfs) 100 call errore('write_rrkj','Writing pseudopw file',abs(ios)) ! end subroutine write_rrkj atomic/src/dirsol.f900000644000077300007730000002713212341332535015233 0ustar giannozzgiannozz! ! Copyright (C) 2002 Vanderbilt group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! This routine has been modified in order to be compatible with the ! ld1 code. The numerical algorithm is unchanged. ! ADC Nov 2003 ! !------------------------------------------------------------------------- ! subroutine dirsol(idim1,mesh,ncur,lcur,jcur,it,e0,thresh,grid,snl,ruae,nstop) ! ! subroutine to compute solutions to the full dirac equation ! ! the dirac equation in rydberg units reads: ! ! df(r) k alpha ! ----- = + - f(r) - ( e - v(r) ) ----- g(r) ! dr r 2 ! ! dg(r) k 4 alpha ! ----- = - - g(r) + ( e - v(r) + -------- ) ----- f(r) ! dr r alpha**2 2 ! ! where ! alpha is the fine structure constant ! f(r) is r*minor component ! g(r) is r*major component ! k is quantum number ! k = - (l+1) if j = l+0.5 ! k = + l if j = l-0.5 ! IMPORTANT: on output, snl(:,1) contains the MAJOR component ! snl(:,2) contains the MINOR component ! !---------------------------------------------------------------------------- ! use io_global, only : stdout use kinds, only : DP use radial_grids, only: radial_grid_type use ld1inc, only : cau_fact, zed implicit none integer :: idim1 type(radial_grid_type),intent(in)::grid real(DP) :: ruae(idim1), & ! the all electron potential snl(idim1,2) ! the wavefunction real(DP) :: e0, & ! the starting energy eigenvalue jcur, & ! the j of the state thresh integer :: mesh, & ! the dimension of the mesh it, & ! the iteration ncur, & ! the n of the state lcur ! the l of the state real(DP) :: tbya, abyt, & emin, emax, & zz(idim1,2,2), & tolinf,alpha2,alpha, & yy(idim1,2), & vzero, & f0,f1,f2,g0,g1,g2, & gout, gpout, & gin, gpin, & factor,gamma0, & ecur, & decur, decurp real(DP) :: f(idim1), int_0_inf_dr integer :: itmax, & ! maximum number of iterations iter, & ! current iteration ir, & ! counter ig, & ! auxiliary kcur, & ! current k nctp, & ! index of the classical turning point nodes, & ! the number of nodes ninf, & ! practical infinite nstop ! 0 if all ok, 1 otherwise ! ! r o u t i n e i n i t i a l i s a t i o n if (mesh.ne.grid%mesh) call errore('dirsol','mesh dimension is not as expected',1) nstop=0 ! ! set the maximum number of iterations for improving wavefunctions ! itmax = 100 ! ! set ( 2 / fine structure constant ) !tbya = 2.0_DP * 137.04_DP tbya = 2.0_DP * cau_fact ! set ( fine structure constant / 2 ) abyt = 1.0_DP / tbya if (jcur.eq.lcur+0.5_DP) then kcur = - ( lcur + 1 ) else kcur = lcur endif ! ! set initial upper and lower bounds for the eigen value emin = - 1.0e10_DP emax = 1.0_DP ecur=e0 ! do iter = 1,itmax yy = 0.0_DP ! ! define the zz array ! =================== ! if ( iter .eq. 1 ) then do ir = 1,mesh zz(ir,1,1) = grid%rab(ir) * DBLE(kcur) / grid%r(ir) zz(ir,2,2) = - zz(ir,1,1) enddo endif do ir = 1,mesh zz(ir,1,2) = - grid%rab(ir) * ( ecur - ruae(ir) ) * abyt zz(ir,2,1) = - zz(ir,1,2) + grid%rab(ir) * tbya enddo ! ! ============================================== ! classical turning point and practical infinity ! ============================================== ! do nctp = mesh,10,-1 if ( zz(nctp,1,2) .lt. 0.0_DP ) goto 240 enddo call errore('dirsol', 'no classical turning point found', 1) ! ! jump point out of classical turning point loop 240 continue if ( nctp .gt. mesh - 10 ) then ! write(stdout,*) 'State nlk=', ncur, lcur, kcur, nctp, mesh ! write(stdout,*) 'ecur, ecurmax=', ecur, ruae(mesh-10) write(stdout,*) 'classical turning point too close to mesh',ncur,lcur,kcur snl=0.0_DP e0=e0-0.2_DP nstop=1 goto 700 endif ! tolinf = log(thresh) ** 2 do ninf = nctp+10,mesh alpha2 = (ruae(ninf)-ecur) * (grid%r(ninf) - grid%r(nctp))**2 if ( alpha2 .gt. tolinf ) goto 260 enddo ! ! jump point out of practical infinity loop 260 continue ! if (ninf.gt.mesh) ninf=mesh ! ! =========================================================== ! analytic start up of minor and major components from origin ! =========================================================== ! ! with finite nucleus so potential constant at origin we have ! ! f(r) = sum_n f_n r ** ( ig + n ) ! g(r) = sum_n g_n r ** ( ig + n ) ! ! with ! ! f_n+1 = - (ecur-v(0)) * abyt * g_n / ( ig - kcur + n + 1 ) ! g_n+1 = (ecur-v(0)+tbya**2 ) * abyt * f_n / ( ig + kcur + n + 1) ! ! if kcur > 0 ig = + kcur , f_0 = 1 , g_0 = 0 ! if kcur < 0 ig = - kcur , f_0 = 0 , g_1 = 1 ! ! Uncomment the following instruction if you need this boundary conditions ! ! vzero = ruae(1) ! ! set f0 and g0 ! if ( kcur .lt. 0 ) then ! ig = - kcur ! f0 = 0 ! g0 = 1 ! else ! ig = kcur ! f0 = 1 ! g0 = 0 ! endif ! ! f1 = - (ecur-vzero) * abyt * g0 / DBLE( ig - kcur + 1 ) ! g1 = (ecur-vzero+tbya**2) * abyt * f0 / DBLE( ig + kcur + 1 ) ! f2 = - (ecur-vzero) * abyt * g1 / DBLE( ig - kcur + 2 ) ! g2 = (ecur-vzero+tbya**2) * abyt * f1 / DBLE( ig + kcur + 2 ) ! ! ! do ir = 1,5 ! yy(ir,1) = grid%r(ir)**ig * ( f0 + grid%r(ir) * ( f1 + grid%r(ir) * f2 ) ) ! yy(ir,2) = grid%r(ir)**ig * ( g0 + grid%r(ir) * ( g1 + grid%r(ir) * g2 ) ) ! enddo ! ! The following boundary conditions are for the Coulomb nuclear potential ! ADC 05/10/2007 ! vzero = ruae(1)+zed*2.0_DP/grid%r(1) ! gamma0=sqrt(kcur**2-4.0_DP*(abyt*zed)**2) if ( kcur .lt. 0 ) then ig = - kcur f0 = (kcur+gamma0)/(2.0_DP*abyt*zed) g0 = 1.0_DP else ig = kcur f0 = 1.0_DP g0 = (kcur-gamma0)/(2.0_DP*abyt*zed) endif ! f1 = - (ecur-vzero) * abyt * g0 / ( gamma0 - kcur + 1.0_DP ) g1 = (ecur-vzero+tbya**2) * abyt * f0 / ( gamma0 + kcur + 1.0_DP ) f2 = - (ecur-vzero) * abyt * g1 / ( gamma0 - kcur + 2.0_DP ) g2 = (ecur-vzero+tbya**2) * abyt * f1 / ( gamma0 + kcur + 2.0_DP ) ! ! do ir = 1,5 yy(ir,1) = grid%r(ir)**gamma0*(f0+grid%r(ir)*(f1+grid%r(ir)*f2)) yy(ir,2) = grid%r(ir)**gamma0*(g0+grid%r(ir)*(g1+grid%r(ir)*g2)) enddo ! =========================== ! outward integration to nctp ! =========================== ! ! fifth order predictor corrector integration routine call cfdsol(zz,yy,6,nctp,idim1) ! ! save major component and its gradient at nctp gout = yy(nctp,2) gpout = zz(nctp,2,1)*yy(nctp,1) + zz(nctp,2,2)*yy(nctp,2) gpout = gpout / grid%rab(nctp) ! ! ============================================== ! start up of wavefunction at practical infinity ! ============================================== ! do ir = ninf,ninf-4,-1 alpha = sqrt( ruae(ir) - ecur ) yy(ir,2) = exp ( - alpha * ( grid%r(ir) - grid%r(nctp) ) ) yy(ir,1) = ( DBLE(kcur)/grid%r(ir) - alpha ) * yy(ir,2)*tbya / & & ( ecur - ruae(ir) + tbya ** 2 ) enddo ! ! ========================== ! inward integration to nctp ! ========================== ! ! fifth order predictor corrector integration routine call cfdsol(zz,yy,ninf-5,nctp,idim1) ! ! save major component and its gradient at nctp gin = yy(nctp,2) gpin = zz(nctp,2,1)*yy(nctp,1) + zz(nctp,2,2)*yy(nctp,2) gpin = gpin / grid%rab(nctp) ! ! ! =============================================== ! rescale tail to make major component continuous ! =============================================== ! factor = gout / gin do ir = nctp,ninf yy(ir,1) = factor * yy(ir,1) yy(ir,2) = factor * yy(ir,2) enddo ! gpin = gpin * factor ! ! ================================= ! check that the number of nodes ok ! ================================= ! ! count the number of nodes in major component call nodeno(yy(1,2),1,ninf,nodes,idim1) if ( nodes .lt. ncur - lcur - 1 ) then ! energy is too low emin = ecur ! write(stdout,*) 'energy too low' ! write(stdout,'(i5,3f12.5,2i5)') & ! & iter,emin,ecur,emax,nodes,ncur-lcur-1 if ( ecur * 0.9_DP .gt. emax ) then ecur = 0.5_DP * ecur + 0.5_DP * emax else ecur = 0.9_DP * ecur endif goto 370 endif ! if ( nodes .gt. ncur - lcur - 1 ) then ! energy is too high emax = ecur ! ! write(stdout,*) 'energy too high' ! write(stdout,'(i5,3f12.5,2i5)') & ! & iter,emin,ecur,emax,nodes,ncur-lcur-1 if ( ecur * 1.1_DP .lt. emin ) then ecur = 0.5_DP * ecur + 0.5_DP * emin else ecur = 1.1_DP * ecur endif goto 370 endif ! ! ! ======================================================= ! find normalisation of wavefunction ! ======================================================= ! do ir = 1,ninf f(ir) = (yy(ir,1)**2 + yy(ir,2)**2) enddo factor=int_0_inf_dr(f,grid,ninf,2*ig) ! ! ! ========================================= ! variational improvement of the eigenvalue ! ========================================= ! decur = gout * ( gpout - gpin ) / factor ! ! to prevent convergence problems: ! do not allow decur to exceed 20% of | ecur | ! do not allow decur to exceed 70% of distance to emin or emax if (decur.gt.0.0_DP) then emin=ecur decurp=min(decur,-0.2_DP*ecur,0.7_DP*(emax-ecur)) else emax=ecur decurp=-min(-decur,-0.2_DP*ecur,0.7_DP*(ecur-emin)) endif ! ! write(stdout,'(i5,3f12.5,1p2e12.4)') & ! & iter,emin,ecur,emax,decur,decurp ! ! test to see whether eigenvalue converged if ( abs(decur) .lt. thresh ) goto 400 ecur = ecur + decurp ! ! jump point from node check 370 continue ! ! ======================================================= ! check that the iterative loop is not about to terminate ! ======================================================= ! if ( iter .eq. itmax ) then ! eigenfunction has not converged in allowed number of iterations ! write(stdout,999) it,ncur,lcur,jcur,e0,ecur !999 format('iter',i4,' state',i4,i4,f4.1,' could not be converged.',/, & ! & ' starting energy for calculation was',f10.5, & ! & ' and end value =',f10.5) write(stdout,*) 'state nlj',ncur,lcur,jcur, ' not converged' snl=0.0_DP nstop=1 goto 700 endif ! ! close iterative loop enddo ! ! jump point on successful convergence of eigenvalue 400 continue ! ! normalize the wavefunction and exit. Note also that in this routine ! yy(.,1) is the small component ! yy(.,2) is the large component ! ! snl=0.0_DP do ir=1,mesh snl(ir,1)=yy(ir,2)/sqrt(factor) snl(ir,2)=yy(ir,1)/sqrt(factor) enddo e0=ecur 700 continue return end subroutine dirsol atomic/src/ascheq.f900000644000077300007730000001447712341332535015213 0ustar giannozzgiannozz! ! Copyright (C) 2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- subroutine ascheq(nn,lam,e,mesh,grid,vpot,ze2,thresh0,y,nstop) !--------------------------------------------------------------- ! ! numerical integration of the radial schroedinger equation for ! bound states in a local potential. ! thresh determines the absolute accuracy for the eigenvalue ! use kinds, only : DP use radial_grids, only: radial_grid_type, series implicit none type(radial_grid_type), intent(in) :: grid integer :: mesh,lam, ierr integer:: nn,nstop,maxter,iter,l1,i,ik,ncross,n, & nstart,ns,n2,nst2,ndcr real(DP) :: ze2,ddx12,eup,elw,b0e,ymx,rap,rstart,di,expn, & c1,c2,fe,a0,a1,a2,sum0,f2,sum,sqlhf,f0,f1,dfe,de,eps, & yln,xp,sum1,xl1,x4l6 real(DP):: vpot(mesh), y(mesh) real(DP),allocatable:: c(:), el(:), f(:) real(DP):: b(0:3),e,thresh0, thresh data maxter/50/ ! ! set up constants and initialize ! allocate(c(mesh),stat=ierr) allocate(f(mesh),stat=ierr) allocate(el(mesh),stat=ierr) thresh=thresh0 if (e<-5.e+2) thresh=thresh0*10.0_DP iter=0 ddx12=grid%dx*grid%dx/12.0_dp l1=lam+1 sqlhf=(DBLE(lam)+0.5_dp)**2 ndcr=nn-lam-1 ! ! set initial lower and upper bounds to the eigenvalue ! eup=vpot(mesh)+sqlhf/grid%r2(mesh) elw=eup do i=1,mesh elw=min(elw,vpot(i)+sqlhf/grid%r2(i)) enddo nstop=200 if(eup.eq.elw) go to 900 if(e.gt.eup) e=0.9_DP*eup+0.1_DP*elw if(e.lt.elw) e=0.9_DP*elw+0.1_DP*eup ! ! series developement of the potential near the origin ! do i=1,4 y(i)=vpot(i)-ze2/grid%r(i) enddo call series(y,grid%r,grid%r2,b) ! 300 continue iter=iter+1 nstop=300 if(iter.gt.maxter) go to 900 ! ! set up the f-function and determine the position of its last ! change of sign ! f < 0 (approximatively) means classically allowed region ! f > 0 " " " forbidden " ! f(1)=ddx12*(grid%r2(1)*(vpot(1)-e)+sqlhf) do i=2,mesh f(i)=ddx12*(grid%r2(i)*(vpot(i)-e)+sqlhf) if( f(i) .ne. sign(f(i),f(i-1)) ) ik=i enddo nstop=302 if(ik.ge.mesh-2) go to 900 do i=1,mesh f(i)=1.0_dp-f(i) enddo ! y(:) = 0.0_dp ! ! determination of the wave-function in the first two points by ! series developement ! xl1=lam+1.0_DP x4l6=4.0_dp*lam+6.0_dp b0e=b(0)-e c1=0.5_dp*ze2/xl1 c2=(c1*ze2+b0e)/x4l6 call start_scheq( lam, e, b, grid, ze2, y ) ! ! start outward integration and count number of crossings ! ncross=0 ymx=0.0_dp do n=2,ik-1 y(n+1)=((12.0_dp-10.0_dp*f(n))*y(n)-f(n-1)*y(n-1))/f(n+1) if ( y(n) .ne. sign(y(n),y(n+1)) ) ncross=ncross+1 ymx=max(ymx,abs(y(n+1))) end do ! ! matching radius has been reached going out. if ncross is not ! equal to ndcr, modify the trial eigenvalue. ! if(ndcr < ncross) then ! ! too many crossings. e is an upper bound to the true eigen- ! value. increase abs(e) ! eup=e rap=(DBLE(ncross+l1)/DBLE(nn))**2 e=(e-vpot(mesh))*rap+vpot(mesh) if(e.lt.elw) e=0.9_dp*elw+0.1_dp*eup go to 300 else if (ndcr > ncross) then ! ! too few crossings. e is a lower bound to the true eigen- ! value. decrease abs(e) ! elw=e rap=(DBLE(ncross+l1)/DBLE(nn))**2 e=(e-vpot(mesh))*rap+vpot(mesh) if(e.gt.eup) e=0.9_dp*eup+0.1_dp*elw go to 300 end if ! ! prepare inward integration ! charlotte froese can j phys 41,1895(1963) ! ! start at min( rmax, 10*rmatch ) ! nstart=mesh ns=10 rstart=ns*grid%r(ik) if(rstart.lt.grid%r(mesh)) then do i=ik,mesh nstart=i if(grid%r(i).ge.rstart) go to 403 enddo 403 nstart=nstart/2 nstart=2*nstart+1 end if ! ! set up a, l, and c vectors ! n=ik+1 el(n)=10.0_dp*f(n)-12.0_dp c(n)=-f(ik)*y(ik) n2=ik+2 do n=n2,nstart di=10.0_dp*f(n)-12.0_dp el(n)=di-f(n)*f(n-1)/el(n-1) c(n)=-c(n-1)*f(n-1)/el(n-1) enddo ! ! start inward integration by the froese's tail procedure ! expn=exp(-sqrt(12.0_dp*abs(1.0_dp-f(nstart-1)))) y(nstart-1)=c(nstart-1)/(el(nstart-1)+f(nstart)*expn) y(nstart)=expn*y(nstart-1) do n=nstart-2,ik+1,-1 y(n)=(c(n)-f(n+1)*y(n+1))/el(n) end do ! ! if necessary, improve the trial eigenvalue by the cooley's ! procedure. jw cooley math of comp 15,363(1961) ! fe=(12.0_dp-10.0_dp*f(ik))*y(ik)-f(ik-1)*y(ik-1)-f(ik+1)*y(ik+1) ! ! calculate the normalization ! if(ymx.ge.1.0e10_dp) then do i=1,mesh y(i)=y(i)/ymx enddo end if a0=1.0_dp/DBLE(2*lam+3) a1=c1/DBLE(lam+2) a2=(c1*c1+c2+c2)/DBLE(2*lam+5) sum0=(a0+grid%r(1)*(a1+grid%r(1)*a2))*grid%r(1)**(2*lam+3) nst2=nstart-2 f2=grid%r2(1 )*y(1 )*y(1 ) sum=grid%r(1)*f2/DBLE(2*l1+1) do n=1,nst2,2 f0=f2 f1=grid%r2(n+1)*y(n+1)*y(n+1) f2=grid%r2(n+2)*y(n+2)*y(n+2) sum=sum+f0+f2+4.0_DP*f1 enddo sum=sum0+grid%dx*sum/3.0_dp dfe=-y(ik)*f(ik)/grid%dx/sum de=-fe*dfe eps=abs(de/e) if(abs(de).lt.thresh) go to 600 if(eps.gt.0.25_dp) de=0.25_dp*de/eps if(de.gt.0.0_dp) elw=e if(de.lt.0.0_dp) eup=e e=e+de if(e.gt.eup) e=0.9_dp*eup+0.1_dp*elw if(e.lt.elw) e=0.9_dp*elw+0.1_dp*eup if(iter.lt.maxter) go to 300 nstop=50 600 continue ! ! normalize the eigenfunction and exit ! do n=nstart,mesh-1 y(n+1)=0.0_dp if(y(n).eq.0.0_dp) go to 601 yln=log(abs(y(n))) xp=-sqrt(12.0_dp*abs(1.0_dp-f(n))) expn=yln+xp if(expn.lt.-80.0_dp) go to 601 y(n+1)=sign(exp(expn),y(n)) 601 continue enddo sum1=0.0_dp do n=nstart,mesh-2,2 f0=f2 f1=grid%r2(n+1)*y(n+1)*y(n+1) f2=grid%r2(n+2)*y(n+2)*y(n+2) sum1=sum1+f0+f2+4.0_dp*f1 enddo sum=sum+grid%dx*sum1/3.0_dp sum=sqrt(sum) do n=1,mesh y(n)=grid%sqr(n)*y(n)/sum enddo if(nstop.lt.100) go to 900 nstop=0 deallocate(el) deallocate(f ) deallocate(c ) return ! ! error exit ! ! 900 write(6,9000) nstop,nn,lam,elw,eup ! 9000 format(5x,'error in ascheq: nstop =',i4,'. n l =',2i3,/ & ! & 5x,'elw =',f15.10,' eup =',f15.10) 900 continue deallocate(el) deallocate(f ) deallocate(c ) return end subroutine ascheq atomic/Makefile0000644000077300007730000000053712341332535014270 0ustar giannozzgiannozz# Makefile for atomic sinclude ../make.sys default: all all: ( cd src ; $(MAKE) all || exit 1 ) clean : examples_clean ( cd src ; $(MAKE) clean ) examples_clean: ( cd examples ; ./make_clean ) ( cd pseudo_library ; ./make_clean ) doc: ( cd Doc ; $(MAKE) all || exit 1 ) doc_clean: ( cd Doc ; $(MAKE) clean ) distclean: clean doc_clean atomic/README0000644000077300007730000000434712341332535013513 0ustar giannozzgiannozzThis is the distribution of the "atomic" code for electronic structure atomic calculations and pseudo-potentials generation. The "atomic" code, maintained by Andrea Dal Corso (SISSA, Trieste) is the result of several additions to the original ld1 code by P. Giannozzi (http://www.fisica.uniud.it/~giannozz/software.html) for pseudopotential generation. The major additions are: a) Generation and test of norm-conserving and ultrasoft pseudo-potentials with the Rappe-Rabe-Kaxiras-Joannopoulos (RRKJ) recipe ( Phys. Rev. B41, 1227 (1990); Phys. Rev. B 44, 13175 (1991) ) b) Generation of fully relativistic pseudo-potentials including spin-orbit coupling. c) Generation of PAW dataset. Based on the original implementation by G. Fratesi with several additions by R. Mazzarello and L. Paulatto. A general introduction on (norm-conserving) pseudopotential generation can be found in file pseudo-gen.pdf (LaTex source in pseudo-gen.tex). Input variables are described in files INPUT_LD1.txt, INPUT_LD1.html in the directory Doc/ of the Quantum ESPRESSO distribution. Directories all-electron/, pseudo-gen/, pseudo-test/, contain tests for the three modes of operation, respectively: all-electron run, pseudo-potential generation, pseudo-potential testing. Directories pseudo_library/ and paw_library/ contain input data used for pseudopotential generation of many elements. A more extended set of input data is now available from the pslibrary project. Please see the web page http://qe-forge.org/gf/project/pslibrary and click on Files to download the library. All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. 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--------------------------------------------------------------------------- 08/02/2005 Added the generation of PAW datasets. Experimental. (GF) 01/11/2004 p wavefunctions added to the Pt pseudopotential. (ACC) 29/10/2004 clean-up. Some routines are in flib. (ADC) 26/10/2004 Bug fix: the length of dft in readpseudo was 50. Problem introduced by merging ld1 with PWscf. (ADC) 25/10/2004 Added few additional checks for pseudopotential generation. (ADC) 13/07/2004 Various cleanup, documentation (PG) 09/07/2004 Troullier-Martins sort of working, more cleaning (PG) Pt pseudopotential updated (ADC) 06/07/2004 indentation, spelling,Troullier-Martins implementation added (incomplete and untested), examples updated (PG) 19/06/2004 Update of the output files. Added the possibility to write on file the beta functions (file_beta), the qvan functions (file_qvan), the chi functions (file_chi). (ADC) 20/05/2004 Tests, examples, documentation added in directory atomic_doc 19/05/2004 Atomic number can be replaced by atom name in input, as in the other version of the code (PG) 14/05/2004 Atomic code added to the main CVS tree in directory atomic/ Installation follows the same logic of all other codes. Routines: sph_bes erf random bachel funct which_dft capital matches functionals lsda_functionals, merged with or replaced by corresponding routines in flib/, Modules/, PW/ (PG) ---------------------------------------------------------------------- 13/04/2004 Write_upf now write the correct core charge. Small bug fix and other small improvements. Added an example for the generation of a spin-orbit US pseudopotential. (ADC) 05/04/2004 Bug fix. s local potential was not calculated correctly in relativistic case. (ADC) 01/04/2004 A US spin-orbit splitted pseudopotential reproduces the all-electron eigenvalues (ADC) 26/03/2004 Relativistic exchange introduced among the functionals (AMC) 07/03/2004 Initial work for rationalize the output files (ADC) 27/02/2004 Extra flag file_recon in test namelist to produce the appropriate file for paw reconstruction (MP) 25/02/2004 Small changes to makefile. Now the code compiles on sp4, pc_pgi and pc_ifc. (ADC) 24/02/2004 Initial release. (ADC) Simplified installation. 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0000031909 00000 n 0000032208 00000 n 0000032179 00000 n trailer << /Size 9 /Root 1 0 R /Info 2 0 R /ID [(Ø'ùPüù‰ÑÿKœ³%|šC)(Ø'ùPüù‰ÑÿKœ³%|šC)] >> startxref 32493 %%EOF atomic/Doc/INPUT_LD1.txt0000644000077300007730000014361212341333044015433 0ustar giannozzgiannozz*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: ld1.x / / Quantum Espresso ------------------------------------------------------------------------ Input data cards for ld1.x program: Always present: 1 namelist &input 1.1 optional cards for all-electron calculations Needed for PP generation: 2 namelist &inputp 2.1 additional cards for PP generation Needed for pseudo-potential (PP) test. optional for PP generation: 3 namelist &test 3.1 optional cards for PP test ======================================================================== NAMELIST: &INPUT THIS NAMELIST IS ALWAYS NEEDED ! +-------------------------------------------------------------------- Variable: title Type: CHARACTER Description: A string describing the job. Status: OPTIONAL +-------------------------------------------------------------------- ///--- EITHER: +-------------------------------------------------------------------- Variable: zed Type: REAL See: atom Description: The nuclear charge (1 < zed < 100). IMPORTANT: Specify either zed OR atom, not both! +-------------------------------------------------------------------- OR: +-------------------------------------------------------------------- Variable: atom Type: CHARACTER See: zed Description: Atomic symbol: atom='H', 'He', 'Be', etc. IMPORTANT: Specify either atom OR zed, not both! +-------------------------------------------------------------------- \\\--- ///--- RADIAL GRID PARAMETERS: +-------------------------------------------------------------------- Variable: xmin Type: REAL See: dx Default: -7.0 if iswitch>1 or rel=0, -8.0 otherwise Description: Radial grid parameter. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dx Type: REAL Description: Radial grid parameter. The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u. Default: 0.0125 if iswitch>1, 0.008 otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmax Type: REAL Description: Outermost grid point. Default: 100.0 a.u. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: beta Type: REAL Description: parameter for potential mixing Default: 0.2 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tr2 Type: REAL Description: convergence threshold for scf Default: 1e-14 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iswitch Type: INTEGER Description: 1 all-electron calculation 2 PP test calculation 3 PP generation 4 LDA-1/2 correction, needs a previously generated PP file Default: 1 +-------------------------------------------------------------------- ///--- PARAMETERS FOR LOGARITHMIC DERIVATIVES: +-------------------------------------------------------------------- Variable: nld Type: INTEGER Description: the number of logarithmic derivatives to be calculated +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rlderiv Type: REAL Description: radius (a.u.) at which logarithmic derivatives are calculated +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: eminld, emaxld Type: REAL Description: Energy range (min, max energy, in Ry) at which logarithmic derivatives are calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: deld Type: REAL Description: Delta e (Ry) of energy for logarithmic derivatives. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rpwe Type: REAL Description: radius (a.u.) at which partial wave expansions are calculated Default: rlderiv +-------------------------------------------------------------------- If the above parameters are not specified, logarithmic derivatives and partial wave expansions are not calculated. \\\--- +-------------------------------------------------------------------- Variable: rel Type: INTEGER Description: 0 ... non relativistic calculation 1 ... scalar relativistic calculation 2 ... full relativistic calculation with spin-orbit Default: 0 for Z <= 18; 1 for Z > 18 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsmall Type: LOGICAL Default: .false. Description: if .true. writes on files the small component +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_out_wfc Type: INTEGER Default: 7 Description: Maximum number of atomic wavefunctions written in the output file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: noscf Type: LOGICAL Default: .false. Description: if .true. the charge is not computed. The occupations are not used and the eigenvalues and eigenfunctions are those of a hydrogen-like atom. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsd Type: INTEGER Description: 0 ... non spin polarized calculation 1 ... spin-polarized calculation BEWARE: not allowed if iswitch=3 (PP generation) or with full relativistic calculation Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dft Type: CHARACTER Description: Exchange-correlation functional. Examples: 'PZ' Perdew and Zunger formula for LDA 'PW91' Perdew and Wang GGA 'BP' Becke and Perdew GGA 'PBE' Perdew, Becke and Ernzerhof GGA 'BLYP' ... For the complete list, see module "functionals" in ../flib/ The default is 'PZ' for all-electron calculations, it is read from the PP file in a PP calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: latt Type: INTEGER Description: 0 ... no Latter correction 1 ... apply Latter correction Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: isic Type: INTEGER Description: 0 ... no Self-interaction correction 1 ... apply Self-interaction correction Default: 0 Status: only for all-electron calculation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rytoev_fact Type: REAL Default: as specified in file Modules/constants.f90 Description: Factor used to convert Ry into eV. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: cau_fact Type: REAL Default: as specified in file Modules/constants.f90 Description: Speed of light in a.u.. (Be careful the default value is always used in the relativistic exchange.) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vdw Type: LOGICAL Default: .false. Description: If .true., the frequency dependent polarizability and van der Waals coefficient C6 will be computed in Thomas-Fermi and von Weizsaecker approximation(only for closed-shell ions). Status: Gradient-corrected DFT not yet implemented. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'ld1' Description: Prefix for file names - only for output file names containing the orbitals, logarithmic derivatives, tests See below for file names and the content of the file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: verbosity Type: CHARACTER Default: 'low' Description: 'low' or 'high' if 'high' with iswitch=2,3 prints separately core and valence contributions to the energies. Print the frozen-core energy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_charge Type: CHARACTER Default: ' ' Description: Name of the file where the code writes the all-electron total charge. No charge is written if file_charge=' '. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: config Type: CHARACTER Default: ' ' Description: A string with the electronic configuration. Example: '[Ar] 3d10 4s2 4p2.5' * If lsd=1, spin-up and spin-down state may appear twice with the respective occupancy: 3p4 3p2 = 4 up, 2 down. Otherwise, the Hund's rule is assumed. * If rel=2, states with jj=l-1/2 are filled first. If a state appears twice, the first one has jj=l-1/2, the second one jj=l+1/2 (except S states) (Use rel_dist if you want to average the electrons over all available states.) * If config='default' the code uses zed to set the ground state electronic configuration for the atom. Negative occupancies are used to flag unbound states; they are not actually used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: relpert Type: LOGICAL Default: .false. Description: If .true. the relativistic corrections to the non-relativistic Kohn-Sham energy levels (rel=0 .and. lsd=0) are computed using first-order perturbation theory in all-electron calculations. The corrections consist of the following terms: E_vel: velocity (p^4) correction E_Dar: Darwin term E_S-O: spin-orbit coupling The spin-orbit term vanishes for s-electron states and gives rise to a splitting of (2*l+1)*E_S-O for the other states. The separate contributions are printed only if verbosity='high'. Formulas and notation are based on the Herman-Skillman book: F. Herman and S. Skillman, "Atomic Structure Calculations", Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rel_dist Type: CHARACTER Default: 'energy' Description: 'energy' or 'average' * if 'energy' the relativistic l-1/2 states are filled first. * if 'average' the electrons are uniformly distributed among all the states with the given l. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_coulomb Type: LOGICAL Default: .false. Description: If .true., a fake pseudo-potential file with name X.UPF, where X is the atomic symbol, is written. It contains the radial grid and the wavefunctions as specified in input, plus the info needed to build the Coulomb potential for an all-electron calculation - for testing only. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: IF CONFIG IS EMPTY THE ELECTRONIC CONFIGURATION IS READ FROM THE FOLLOWING CARDS: ________________________________________________________________________ * IF rel < 2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwf nl(1) n(1) l(1) oc(1) isw(1) nl(2) n(2) l(2) oc(2) isw(2) . . . nl(nwf) n(nwf) l(nwf) oc(nwf) isw(nwf) ///////////////////////////////////////// * ELSE IF rel = 2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwf nl(1) n(1) l(1) oc(1) jj(1) nl(2) n(2) l(2) oc(2) jj(2) . . . nl(nwf) n(nwf) l(nwf) oc(nwf) jj(nwf) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwf Type: INTEGER Description: number of wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nl Type: CHARACTER Description: wavefunction label (e.g. 1s, 2s, etc.) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: n Type: INTEGER Description: principal quantum number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: l Type: INTEGER Description: angular quantum number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: oc Type: REAL Description: occupation number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: isw Type: INTEGER Description: the spin index (1-2) used only in the lsda case +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jj Type: REAL Description: The total angular momentum (0.0 is allowed for complete shells: the codes fills 2l states with jj=l-1/2, 2l+2 with jj=l+1/2). +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== NAMELIST: &INPUTP +-------------------------------------------------------------------- Variable: zval Type: REAL Default: (calculated) Description: Valence charge. zval is automatically calculated from available data. If the value of zval is provided in input, it will be checked versus the calculated value. The only case in which you need to explicitly provide the value of zval for noninteger zval (i.e. half core-hole pseudo-potentials). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pseudotype Type: INTEGER Description: 1 ... norm-conserving, single-projector PP IMPORTANT: if pseudotype=1 all calculations are done using the SEMILOCAL form, not the separable nonlocal form 2 ... norm-conserving PP in separable form (obsolescent) All calculations are done using SEPARABLE non-local form IMPORTANT: multiple projectors allowed but not properly implemented, use only if you know what you are doing 3 ... ultrasoft PP or PAW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_pseudopw Type: CHARACTER Status: REQUIRED Description: File where the generated PP is written. * if the file name ends with "upf" or "UPF", or in any case for spin-orbit PP (rel=2), the file is written in UPF format; * if the file name ends with 'psp' it is written in native CPMD format (this is currently an experimental feature); otherwise it is written in the old "NC" format if pseudotype=1, or in the old RRKJ format if pseudotype=2 or 3 (no default, must be specified). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_recon Type: CHARACTER Description: File containing data needed for GIPAW reconstruction of all-electron wavefunctions from PP results. If you want to use additional states to perform the reconstruction, add them at the end of the list of all-electron states. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lloc Type: INTEGER Default: -1 Description: Angular momentum of the local channel. * lloc=-1 or lloc=-2 pseudizes the all-electron potential if lloc=-2 the original recipe of Troullier-Martins is used (zero first and second derivatives at r=0) * lloc>-1 uses the corresponding channel as local PP NB: if lloc>-1, the corresponding channel must be the last in the list of wavefunctions appearing after the namelist &inputp In the relativistic case, if lloc > 0 both the j=lloc-1/2 and the j=lloc+1/2 wavefunctions must be at the end of the list. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcloc Type: REAL Status: Must be specified only if lloc=-1, otherwise the corresponding value of rcut is used. Description: Matching radius (a.u.) for local pseudo-potential (no default). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nlcc Type: LOGICAL Default: .false. Description: If .true. produce a PP with the nonlinear core correction of Louie, Froyen, and Cohen [PRB 26, 1738 (1982)]. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: new_core_ps Type: LOGICAL Default: .false. Status: requires nlcc=.true. Description: If .true. pseudizes the core charge with bessel functions. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcore Type: REAL Description: Matching radius (a.u.) for the smoothing of the core charge. If not specified, the matching radius is determined by the condition: rho_core(rcore) = 2*rho_valence(rcore) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tm Type: LOGICAL Default: .false. Description: * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)] * .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rho0 Type: REAL Description: Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos method with 3 Bessel functions fails, specifying rho0 > 0 may allow to override the problem (using 4 Bessel functions). Typical values are in the order of 0.01-0.02 Default: 0.0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lpaw Type: LOGICAL Description: If .true. produce a PAW dataset, experimental feature only for pseudotype=3 Default: .false. +-------------------------------------------------------------------- ///--- +-------------------------------------------------------------------- Variable: which_augfun Type: CHARACTER Default: 'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets. Description: If different from 'AE' the augmentation functions are pseudized before rmatch_augfun. The pseudization options are: * 'PSQ' Use Bessel functions to pseudize Q from the origin to rmatch_augfun. These features are available only for PAW: * 'BESSEL' Use Bessel functions to pseudize the Q. * 'GAUSS' Use 2 Gaussian functions to pseudize the Q. * 'BG' Use original Bloechl's recipe with a single gaussian. Note: if lpaw is true and which_augfun is set to AE real all- electron charge will be used, which will produce extremely hard augmentation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmatch_augfun Type: REAL Default: 0.5 a.u. Status: Used only if which_augfun is different from 'AE'. Description: Pseudization radius for the augmentation functions. Presently it has the same value for all L. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmatch_augfun_nc Type: REAL Default: .false. Status: Used only if which_augfun is 'PSQ'. Description: If .true. the augmentation functions are pseudized from the origin to min(rcut(ns),rcut(ns1)) where ns and ns1 are the two channels for that Q. In this case rmatch_augfun is not used. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: lsave_wfc Type: LOGICAL Default: .false. if .not. lpaw, otherwise .true. Description: Set it to .true. to save all-electron and pseudo wavefunctions used in the pseudo-potential generation in the UPF file. Only works for UPFv2 format. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lgipaw_reconstruction Type: LOGICAL Default: .false. Description: Set it to .true. to generate pseudo-potentials containing the additional info required for reconstruction of all-electron orbitals, used by GIPAW. You will typically need to specify additional projectors beyond those used in the generation of pseudo-potentials. You should also specify 'file_recon'. All projectors used in the reconstruction must be listed BOTH in the test configuration after namelist &test AND in the all-electron configuration (variable 'config', namelist &inputp, Use negative occupancies for projectors on unbound states). The core radii in the test configuration should be the same as in the pseudo-potential generation section and will be used as the radius of reconstruction. Projectors not used to generate the pseudo-potential should have zero occupation number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: use_paw_as_gipaw Type: LOGICAL Default: .false. Description: When generating a PAW dataset, setting this option to .true. will save the core all-electron wavefunctions to the UPF file. The GIPAW reconstruction to be performed using the PAW data and projectors for the valence wavefunctions. In the default case, the GIPAW valence wavefunction and projectors are independent from the PAW ones and must be then specified as explained above in lgipaw_reconstruction. Setting this to .true. always implies lgipaw_reconstruction = .true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: author Type: CHARACTER Description: Name of the author. Default: 'anonymous' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_chi Type: CHARACTER Description: file containing output PP chi functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_beta Type: CHARACTER Description: file containing output PP beta functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_qvan Type: CHARACTER Description: file containing output PP qvan functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_screen Type: CHARACTER Description: file containing output screening potential Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_core Type: CHARACTER Description: file containing output total and core charge Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcaegen Type: CHARACTER Description: file with the all-electron wfc for generation Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcncgen Type: CHARACTER Description: file with the norm-conserving wfc for generation Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcusgen Type: CHARACTER Description: file with the ultra-soft wfc for generation Default: ' ' +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: ________________________________________________________________________ * IF rel=0 OR rel=2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfs nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) jjs(1) nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) jjs(2) . . . nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) jjs(nwfs) ///////////////////////////////////////// * if lloc>-1 the state with lls=lloc must be the last * if lloc>0 in the relativistic case, both states with jjs=lloc-1/2 and jjs=lloc+1/2 must be the last two * ELSE : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfs nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) . . . nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwfs Type: INTEGER Description: number of wavefunctions to be pseudized +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nls Type: CHARACTER Description: Wavefunction label (same as in the all-electron configuration). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nns Type: INTEGER Description: Principal quantum number (referred to the PSEUDOPOTENTIAL case; nns=1 for lowest s, nns=2 for lowest p, and so on). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lls Type: INTEGER Description: Angular momentum quantum number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ocs Type: REAL Description: Occupation number (same as in the all-electron configuration). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ener Type: REAL Description: Energy (Ry) used to pseudize the corresponding state. If 0.d0, use the one-electron energy of the all-electron state. Do not use 0.d0 for unbound states! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcut Type: REAL Description: Matching radius (a.u.) for norm conserving PP. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutus Type: REAL Description: Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jjs Type: REAL Description: The total angular momentum (0.0 is allowed for complete shells). +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== NAMELIST: &TEST NEEDED ONLY IF ISWITCH=2 OR ISWITCH=4, OPTIONAL IF ISWITCH=3 +-------------------------------------------------------------------- Variable: nconf Type: INTEGER Description: the number of configurations to be tested. For iswitch = 4 nconf=2 Default: 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_pseudo Type: CHARACTER Status: ignored if iswitch=3 Description: File containing the PP. * If the file name contains ".upf" or ".UPF", the file is assumed to be in UPF format; * else if the file name contains ".rrkj3" or ".RRKJ3", the old RRKJ format is first tried; * otherwise, the old NC format is read. IMPORTANT: in the latter case, all calculations are done using the SEMILOCAL form, not the separable nonlocal form. Use the UPF format if you want to test the separable form! Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: ecutmin, ecutmax, decut Type: REAL Default: decut=5.0 Ry; ecutmin=ecutmax=0Ry Status: specify ecutmin and ecutmax if you want to perform this test Description: Parameters (Ry) used for test with a basis set of spherical Bessel functions j_l(qr) . The hamiltonian at fixed scf potential is diagonalized for various values of ecut: ecutmin, ecutmin+decut, ecutmin+2*decut ... up to ecutmax. This yields an indication of convergence with the corresponding plane-wave cutoff in solids, and shows in an unambiguous way if there are "ghost" states +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rm Type: REAL Description: Radius of the box used with spherical Bessel functions. Default: 30 a.u. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: configts(i), i=1,nconf Type: CHARACTER Description: A string containing the test valence electronic configuration nc, nc=1,nconf. Same syntax as for "config". If configts(i) is not set, the electron configuration is read from the cards following the namelist. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsdts(i), i=1,nconf Type: INTEGER Default: 1 See: lsd Description: 0 or 1. It is the value of lsd used in the i-th test. Allows to make simultaneously spin-polarized and spin-unpolarized tests. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: frozen_core Type: LOGICAL Default: .false. Description: If .true. only the core wavefunctions of the first configuration are calculated. The eigenvalues, orbitals and energies of the other configurations are calculated with the core of the first configuration. The first configuration must be spin-unpolarized. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutv Type: REAL Description: Cutoff distance (CUT) for the inclusion of LDA-1/2 potential. Needed (mandatory) only if iswitch = 4 Default: -1.0 +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: IMPORTANT: THIS CARD HAS TO BE SPECIFIED FOR EACH MISSING CONFIGTS(I) ________________________________________________________________________ * IF lsd=1 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) iswts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) iswts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) iswts(nwfts) ///////////////////////////////////////// * ELSE IF rel=2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) jjts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) jjts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) jjts(nwfts) ///////////////////////////////////////// * ELSE : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwfts Type: INTEGER Description: number of wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: elts Type: CHARACTER See: nls +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nnts Type: INTEGER See: nns +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: llts Type: INTEGER See: lls +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: octs Type: REAL See: ocs +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: enerts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutusts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iswts Type: INTEGER Description: spin index (1 or 2, used in lsda case) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jjts Type: REAL Description: total angular momentum of the state +-------------------------------------------------------------------- ===END OF CARD========================================================== :::: Notes For PP generation you do not need to specify namelist &test, UNLESS: 1. you want to use a different configuration for unscreening wrt the one used to generate the PP. This is useful for PP with semicore states: use semicore states ONLY to produce the PP, use semicore AND valence states (if occupied) to make the unscreening 2. you want to specify some more states for PAW style reconstruction of all-electron orbitals from pseudo-orbitals ::: Output files written * file_tests "prefix".test results of transferability test for each testing configuration N: * file_wavefunctions "prefix"N.wfc all-electron KS orbitals * file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals if lsd=1: * file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals * file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals if rel=2 and lsmall=.true.: * file_wavefunctions "prefix".wfc.small all-electron KS small component if parameters for logarithmic derivatives are specified: * file_logder "prefix"Nps.dlog all-electron logarithmic derivatives * file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives "N" is not present if there is just one testing configuration. ::: Recipes to reproduce old all-electron atomic results with the ld1 program * The Hartree results in Phys. Rev. 59, 299 (1940) or in Phys. Rev. 59, 306 (1940) can be reproduced with: rel=0, isic=1, dft='NOX-NOC' * The Herman-Skillman tables can be reproduced with: rel=0, isic=0, latt=1, dft='SL1-NOC' * Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be reproduced with: rel=2, isic=0, latt=1, dft='SL1-NOC' * Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with: rel=2, isic=1, latt=0, dft='NOX-NOC' * The revised PBE described in PRL 80, 890 (1998) can be obtained with: isic=0 latt=0 dft='SLA-PW-RPB-PBC' or 'dft='revPBE' * The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001) can be reproduced with: isic=0 latt=0 cau_fact=137.0359895 dft='sla-vwn' for the LDA case dft='PBE' for the PBE case * The NIST results in PRA 55, 191 (1997): LDA: rel=0 dft='sla-vwn' LSD: rel=0 lsd=1 dft='sla-vwn' RLDA rel=2 rel_dist='average' dft='rxc-vwn' ScRLDA: rel=1 dft='rxc-vwn' atomic/Doc/pseudo-gen.tex0000644000077300007730000020651012341332535016124 0ustar giannozzgiannozz\documentclass[12pt,a4paper]{article} \usepackage{amssymb} \usepackage{graphicx} \pagestyle{empty} \textwidth = 15.5 cm \textheight = 23.5 cm \topmargin =-1.0 cm \oddsidemargin = 0.5 cm \listparindent=0pt \itemsep=5pt \def\r{{\bf r}} \begin{document} \title{Notes on pseudopotential generation} \author{\em Paolo Giannozzi\\ Universit\`a di Udine and IOM-Democritos, Trieste\\ URL: {\tt http://www.fisica.uniud.it/$\thicksim$giannozz}} \maketitle \date \tableofcontents \section{Introduction} When I started to do my first first-principle calculation (that is, my first$^2$-principle calculation) with Stefano Baroni on CsI under pressure (1985), it became quickly evident that available pseudopotentials (PP's) couldn't do the job. So we generated our own PP's. Since that first experience I have generated a large number of PP's and people keep asking me new PP's from time to time. I am happy that "my" PP's are appreciated and used by other people. I don't think however that the generation of PP's is such a hard task that it requires an official (or unofficial) PP wizard to do this. For this reason I want to share here my (little) experience. These notes are written in general but having in mind the capabilities of the {\tt atomic} package, included in the {\sc Quantum ESPRESSO} distribution (\texttt{http://www.quantum-espresso.org}). {\tt atomic}, mostly written and maintained by Andrea Dal Corso and others, is the evolution of an older code I maintained for several years. {\tt atomic} can generate both Norm-Conserving (NC) \cite{NC} and Ultrasoft (US) \cite{van} PP's, plus Projector Augmented Waves (PAW) \cite{PAW} sets. It allows multiple projectors, full relativistic calculations, spin-split PP's for spin-orbit calculations. For the complete description of the input of \texttt{atomic}, please refer to files \texttt{INPUT\_LD1.txt} and \texttt{INPUT\_LD1.html}. \subsection{Who needs to generate a pseudopotential?} There are at least three well-known published sets of NC-PP's: those of Bachelet, Hamann, and Schl\"uter \cite{BHS}, those of Gonze, Stumpf, and Scheffler \cite{Gonze}, and those of Goedecker, Teter, and Hutter \cite{Goedecker}. Moreover, all major packages for electronic-structure calculations include a downloadable table of PP's. One could then wonder what a PP generation code is useful for. The problem is that sometimes available PP's will not suit your needs. For instance, you may want: \begin{enumerate} \item[--] a better accuracy; \item[--] PP's generated with some exotic or new exchange-correlation functional; \item[--] a different partition of electrons into valence and core; \item[--] ``softer'' PP's (i.e. PP that require a smaller cutoff in plane-wave calculations); \item[--] PP's with a core-hole for calculations of X-ray Adsorption Spectra; \item[--] all-electron wavefunctions reconstruction (requires the knowledge of atomic all-electron and pseudo-orbitals used in the generation of PP's); \end{enumerate} or you may simply want to know what is a PP, how to produce PP's, how reliable they are. \subsection{About similar work} There are other PP generation packages available on-line. Those I am aware of include: \begin{itemize} \item the code by Jos\'e-Lu{\'\i}s Martins {\em et al.}\cite{TM}:\\ {\tt http://bohr.inesc-mn.pt/\~{}jlm/pseudo.html} \item the {\tt fhi98PP} package\cite{fhi98PP}:\\ {\tt http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP} \item the OPIUM code by Andrew Rappe {\em et al.}\cite{RRKJ}:\\ {\tt http://opium.sourceforge.net/} \item David Vanderbilt's US-PP package \cite{van}:\\ {\tt http://www.physics.rutgers.edu/\~{}dhv/uspp/index.html}. \end{itemize} Other codes may be available upon request from the authors. Years ago, it occurred to me that a web-based PP generation tool would have been nice. Being too lazy and too ignorant in web-based applications, I did nothing. I recently discovered that Miguel Marques {\em et al.} have implemented something like this: see {\tt http://www.tddft.org/programs/octopus/pseudo.php}. \subsection{Pseudopotential generation, in general} In the following I am assuming that the basic PP theory is known to the reader. Otherwise, see Refs.\cite{NC,BHS,TM,fhi98PP,RRKJ} and references quoted therein for NC-PP's; Refs.\cite{van,PAW} for US-PP's and PAWsets. I am also assuming that the generated PP's are to be used in separable form \cite{KB} with a plane-wave (PW) basis set. The PP generation is a three-step process. First, one generates atomic levels and orbitals with Density-functional theory (DFT). Second, from atomic results one generates the PP. Third, one checks whether the reesulting PP is actually working. If not, one tries again in a different way. The first step is invariably done assuming a spherically symmetric self-consistent Hamiltonian, so that all elementary quantum mechanics results for the atom apply. The atomic state is defined by the "electronic configuration", one-electron states are defined by a principal quantum number and by the angular momentum and are obtained by solving a self-consistent radial Schr\"odinger-like (Kohn-Sham) equation. The second step exists in many variants. One can generate ``traditional'' single-projector NC-PP's; multiple-projector US-PP's, or PAW sets. The crucial step is in all cases the generation of smooth ``pseudo-orbitals'' from atomic all-electron (AE) orbitals. Two popular pseudization methods are presently implemented: Troullier-Martins \cite{TM} and Rappe-Rabe-Kaxiras-Joannopoulos \cite{RRKJ} (RRKJ). The second and third steps are closer to cooking than to science. There is a large arbitrariness in the preceding step that one would like to exploit in order to get the "best" PP, but there is no well-defined way to do this. Moreover one is often forced to strike a compromise between transferability (thus accuracy) and hardness (i.e. computer time). These two steps are the main focus of these notes. \section{Step-by-step Pseudopotential generation} If you want to generate a PP for a given atom, the checklist is the following: \begin{itemize} \item choose the generation parameters: \begin{enumerate} \item exchange-correlation functional \item valence-core partition \item electronic reference configuration \item nonlinear core correction \item type of pseudization \item pseudization energies \item pseudization radii \item local potential \end{enumerate} \item generate the pseudopotential \item check for transferability \end{itemize} In case of trouble or of unsatisfactory results, one has to go back to the first step and change the generation parameters, usually in the last four items. \subsection{Choosing the generation parameters} \subsubsection{Exchange-correlation functional} \label{XC} PP's must be generated with the {\em same} exchange-correlation (XC) functional that will be later used in calculations. The use of, for instance, a GGA (Generalized Gradient Approximation) functional tegether with PP's generated with Local-Density Approximation (LDA) is inconsistent. This is why the PP file contains information on the DFT level used in their generation: if you or your code ignore it, you do it at your own risk. The \texttt{atomic} package allows PP generation for a large number of functionals, both LDA and GGA. Most of them have been extensively tested, but beware: some exotic or seldom-used functionals might contain bugs. Currently, \texttt{atomic} does not allow PP generation with meta-GGA (TPSS) or hybrid functionals. For the former, an old version of \texttt{atomic}, modified by Xiaofei Wang, is available. Work is in progress for the latter. Some functionals may present numerical problems when the charge density goes to zero. For instance, the Becke gradient correction to the exchange may diverge for $\rho \rightarrow 0$. This does not happen in a free atom if the charge density behaves as it should, that is, as $\rho(r)\rightarrow exp(-\alpha r)$ for $r \rightarrow \infty$. In a pseudoatom, however, a weird behavior may arise around the core region, $r\rightarrow 0$, because the pseudocharge in that region is very small or sometimes vanishing (if there are no filled $s$ states). As a consequence, nasty-looking ``spikes'' appear in the unscreened pseudopotential very close to the nucleus. This is not nice at all but it is usually harmless, because the interested region is really very small. However in some unfortunate cases there can be convergence problems. If you do not want to see those horrible spikes, or if you experience problems, you have the following choices: \begin{enumerate} \item[--] Use a better-behaved GGA, such as PBE \item[--] Use the nonlinear core correction, which ensures the presence of some charge close to the nucleus. \end{enumerate} A further possibility would be to cut the gradient correction for small $r$ (it used to be implemented, but it isn't any longer). % (set variable {\tt rcut} to $\sim 0.001$ or so). \subsubsection{Valence-core partition} \label{ValCore} This seems to be a trivial step, and often it is: valence states are those that contribute to bonding, core states are those that do not contribute. Things may sometimes be more complicated than this. For instance: \begin{enumerate} \item[--] in transition metals, whose typical outer electronic configuration is something like ($n=$ main quantum number) $nd^i(n+1)s^j(n+1)p^k$, it is not always evident that the $ns$ and $np$ states (``semicore states'') can be safely put into the core. The problem is that $nd$ states are localized in the same spatial region as $ns$ and $np$ states, deeper than $(n+1)s$ and $(n+1)p$ states. This may lead to poor transferability. Typically, PP's with semicore states in the core work well in solids with weak or metallic bonding, but perform poorly in compounds with a stronger (chemical) type of bonding. \item[--] Heavy alkali metals (Rb, Cs, maybe also K) have a large polarizable core. PP's with just one electron may not always give satisfactory results. \item[--] In some II-VI and III-V semiconductors, such as ZnSe and GaN, the contribution of the $d$ states of the cation to the bonding is not negligible and may require explicit inclusion of those $d$ states into the valence. \end{enumerate} In all these cases, promoting the highest core states $ns$ and $np$, or $nd$, into valence may be a computationally expensive but obliged way to improve poor transferability. . You should include semicore states into valence only if really needed: their inclusion in fact makes your PP harder (unless you resort to US pseudization) and increases the number of electrons. In principle you should also use more than one projector per angular momentum, because the energy range to be covered by the PP with semicore electrons is much wider than without. For instance, it may happen that the error on the lattice parameter of a simple metal is larger with a semicore PP than with a valence-only PP. \subsubsection{Electronic reference configuration} \label{RefConf} This may be any reasonable configuration not too far away from the expected configuration in solids or molecules. As a first choice, use the atomic ground state, unless you have a reason to do otherwise, such as for instance: \begin{enumerate} \item[--] You do not want to deal with unbound states. Very often states with highest angular momentum $l$ are not bound in the atom (an example: the $3d$ state in Si is not bound on the ground state $3s^23p^2$, at least with LDA or GGA). In such a case one has the choice between \begin{enumerate} \item[--] using one configuration for $s$ and $p$, another, more ionic one, for $d$, as in Refs.\cite{BHS,Gonze}; \item[--] choosing a single, more ionic configuration for which all desired states are bound; \item[--] generate PP's on unbound states: requires to choose a suitable reference energy. \end{enumerate} \item[--] The results of your PP are very sensitive to the chosen configuration. This is something that in principle should not happen, but I am aware of at least one case in which it does. In III-V zincblende semiconductors, the equilibrium lattice parameter is rather sensitive to the form of the $d$ potential of the cation (due to the presence of $p-d$ coupling between anion $p$ states and cation $d$ states \cite{Zunger}). By varying the reference configuration, one can change the equilibrium lattice parameter by as much as $1-2\%$. The problem arises if you want to calculate accurate dynamical properties of GaAs/AlAs alloys and superlattices: you need to get a good theoretical lattice matching between GaAs and AlAs, or otherwise unpleasant spurious effects may arise. When I was confronted with this problem, I didn't find any better solution than to tweak the $4d$ reference configuration for Ga until I got the observed lattice-matching. \item[--] You know that for the system you are interested in, the atom will be in a given configuration and you try to stay close to it. This is not very elegant but sometimes it is needed. For instance, in transition metals described by a PP with semicore states in the core, it is probably wise to chose an electronic configuration for $d$ states that is close to what you expect in your system (as a hand-waiving argument, consider that the $(n+1)s$ and $(n+1)p$ PP have a hard time in reproducing the true potential if the $nd$ state, which is much more localized, changes a lot with respect to the starting configuration). In Rare-Earth compounds, leaving the $4f$ electrons in the core with the correct occupancy (if known) may be a quick and dirty way to avoid the well-known problems of DFT yielding the wrong occupancy in highly correlated materials. \item[--] You don't manage to build a decent PP with the ground state configuration, for whatever reason. \end{enumerate} NOTE 1: you can calculate PP for a $l$ as high as you want, but you are not obliged to use all of them in PW calculations. The general rule is that if your atom has states up to $l=l_c$ in the core, you need a PP with angular momenta up to $l=l_c+1$. Angular momenta $l>l_c+1$ will feel the same potential as $l=l_c+1$, because for all of them there is no orthogonalization to core states. As a consequence a PP should have projectors on angular momenta up to $l_c$; $l=l_c+1$ should be the local reference state for PW calculations. This rule is not very strict and may be relaxed: high angular momenta are seldom important (but be careful if they are). Moreover separable PP pose serious constraints on local reference $l$ (see below) and the choice is sometimes obliged. Note also that the highest the $l$ in the PP, the more expensive the PW calculation will be. NOTE 2: a completely empty configuration ($s^0p^0d^0$) or a configuration with fractional occupation numbers are both acceptable. Even if fractional occupation numbers do not correspond to a physical atomic state, they correspond to a well-defined mathematical object. NOTE 3: PP could in principle be generated on a spin-polarized configuration, but a spin-unpolarized one is typically used. Since PP are constructed to be transferrable, they can describe spin-polarized configurations as well. The nonlinear core correction is needed if you plan to use PP in spin-polarized (magnetic) systems. \subsubsection{Nonlinear core correction} \label{nlcc} The nonlinear core correction\cite{CoreCorr} accounts at least partially for the nonlinearity in the XC potential. During PP generation one first produces a potential yielding the desired pseudo-orbitals and pseudoenergies. In order to extract a ``bare'' PP that can be used in a self-consistent DFT calculation, one subtracts out the screening (Hartree and XC) potential generated by the valence charge only. This introduces a trasferability error because the XC potential is not linear in the charge density. With the nonlinear core correction one keeps a pseudized core charge to be added to the valence charge both at the unscreening step and when using the PP. The nonlinear core correction {\em must} be present in one-electron PP's for alkali atoms (especially in ionic compounds) and for PP's to be used in spin-polarized (magnetic) systems. It is recommended whenever there is a large overlap between valence and core charge: for instance, in transition metals if the semicore states are kept into the core. Since it is {\em never} harmful, one can take the point of view that it should always be included, even in cases where it will not be very useful. The pseudized core charge used in practice is equal to the true core charge for $r\ge r_{cc}$, differs from it for $r < r_{cc}$ in such a way as to be much smoother. The parameter $r_{cc}$ is typically chosen as the point at which the core charge $\rho_c(r_{cc})$ is twice as big as the valence charge $\rho_v(r_{cc})$. In fact the effect of nonlinearity is important only in regions where $\rho_c(r)\sim\rho_v(r)$. Alternatively, $r_{cc}$ can be provided in input, Note that the smaller $r_{cc}$, the more accurate the core correction, but also the harder the pseudized core charge, and vice versa. \subsection{Type of pseudization} \label{pseudization} The \texttt{atomic} package implements two different NC pseudization algorithms, both claiming to yield optimally smooth PP's: \begin{itemize} \item Troullier-Martins \cite{TM} (TM) \item Rappe-Rabe-Kaxiras-Joannopoulos \cite{RRKJ} (RRKJ). \end{itemize} Both algorithms replace atomic orbitals in the core region with smooth nodeless pseudo-orbitals. The TM method uses an exponential of a polynomial (see Appendix B); the RRKJ method uses three or four Bessel functions for the pseudo-orbitals in the core region. The former is very robust. The latter may occasionally fail to produce the required nodeless pseudo-orbital. If this happens, first try to force the usage of four Bessel functions (this is achieved by setting a small nonzero value of the charge density at the origin, variable \texttt{rho0}: unfortunately it works only for $s$ states). Second-row elements N, O, F, $3d$ transition metals, rare earths, are typically ``hard'' atoms, i.e. described by NC PP's requiring a high PW cutoff. These atoms are characterized by $2p$ (N, O, F), $3d$ (transition metals), $4f$ (rare earths) valence states with no orthogonalization to core states of the same $l$ and no nodes. In addition, as mentioned in Secs.\ref{ValCore} and \ref{RefConf}, there are case in which you may be forced to include semicore states in valence, thus making the PP hard (or even harder). In all such cases, one should consider {\em ultrasoft} pseudization, unless there is a good reason to stick to NC-PP's. For the specific case of rare earths, however, remember that the problem of DFT reliability preempts the (tough) problem of generating a PP. With US-PP's one can give up the NC requirement and get much softer PP's, at the price of introducing an augmentation charge that compensates for the missing charge. Currently, the \texttt{atomic} package generates US-PP's on top of a ``hard'' NC-PP. In order to ensure sufficient transferability, at least two states per angular momentum $l$ are required. \subsubsection{Pseudization energies} \label{pseudiz} If you stick to single-projector PP's (one potential per angular momentum $l$, i.e. one projector per $l$ in the separable form), the choice of the electronic configuration automatically determines the reference states to pseudize: for each $l$, the bound valence eigenstate is pseudized at the corresponding eigenvalue. If no bound valence eigenstate exists, one has to select a reference energy. The choice is rather arbitrary: you may try something between than other valence bound state energies and zero. If you have semicore states in valence, remember that for each $l$ only the state with lowest $n$ can be used to generate a single-projector PP. The \texttt{atomic} package requires that you explicitly specify the configuration for unscreening in the ``test'' configuration: see the detailed input documentation. It is possible to generate PP's by pseudizing atomic waves, i.e. regular solutions of the radial Kohn-Sham equation, at any energy. More than one such atomic waves of different energy can be pseudized for the same $l$, resulting in a PP with more than one projector per $l$ (directly produced in the separable form). Note however that the implementation of multiple-projector PP's is correct for US pseudization: NC pseudization is not properly done (a generalized norm-conservation requirement is not accounted for). US pseudization is achieved by setting different NC and US pseudization radii (see Sec.\ref{radii}), \subsubsection{Pseudization radii} \label{radii} For NC pseudization, one has to choose, for each state to be pseudized, a NC pseudization radius $r_c$, at which the AE orbital and the corresponding NC-PP orbital match, with continuous first derivative at $r=r_c$. For bound states, $r_c$ is typically at the outermost peak or somewhat larger. The larger the $r_c$, the softer the potential (less PW needed in the calculations), but also the less transferable. The $r_c$ may differ for different $l$; as a rule, one should avoid large differences between the $r_c$'s, but this is not always possible. Also, the $r_c$ cannot be smaller than the outermost node. A big problem in NC-PP's is how strike a compromise between softness and transferability, especially for difficult elements. The basic question: ``how much should I push $r_c$ outwards in order to have reasonable results with a reasonable PW cutoff''. has no clear-cut answer. The choice of $r_c$ at the outermost maximum for ``difficult'' elements (those described in Sec.\ref{pseudiz}): typically 0.7-0.8 a.u, even less for $4f$ electrons, yields very hard PP's (more than 100 Ry needed in practical calculations). With a little bit of experience one can say that for second-row ($2p$) elements, $r_c=1.1-1.2$ will yield reasonably good results for 50-70 Ry PW kinetic energy cutoff; for $3d$ transition metals, the same $r_c$ will require $> 80$ Ry cutoff (highest $l$ have slower convergence for the same $r_c$). The above estimates are for TM pseudization. RRKJ pseudization will yield an estimate of the required cutoff. For multiple-projectors PP's, the $r_c$ of unbound states may be chosen in the same range as for bound states. Use small $r_c$ and don't try to push them outwards: the US pseudization will take care of softness. US pseudization radii can be chosen much larger than NC ones (e.g. 1.3$\div$ 1.5 a.u. for second-row $2p$ elements, 1.7$\div$ 2.2 a.u. for $3d$ transition metals), but do not forget that the sum of the $r_c$ of two atoms should not exceed the typical bond length of those atoms. Note that it is the hardest atom that determines the PW cutoff in a solid or molecule. Do not waste time trying to find optimally soft PP's for element X if element Y is harder then element X. \subsubsection{Choosing the local potential} As explained in Sec. \ref{RefConf}, note 1, one needs in principle angular momentum channels in PP's up to $l_c+1$. In the semilocal form, the choice of a ''local'', $l$-independent potential is natural and affects only seldom-important PW components with $l> l_c$. In PW calculations, however, a separable, fully nonlocal form -- one in which the PP's is written as a local potential plus pr ojectors -- is used. An arbitrary function can be added to the local potential and subtracted to all $l$ components. Generally one exploits this arbitrariness to remove one $l$ component using it as local potential. The separable form can be either obtained by the Kleinman-Bylander projection \cite{KB} applied to single-projector PP's, or directly produced using Vanderbilt's procedure \cite{van} (for single-projector PP's the two approaches are equivalent). Unfortunately the separable form is not guaranteed to have the correct ground state (unlike the semilocal form, which, by construction, has the correct ground states): ``ghost'' states, having the wrong number of nodes, can appear among the occupied states or close to them, making the PP completely useless. This problem may show up in US-PP's as well. The freedom in choosing the local part can (and usually must) be used in order to avoid the appearance of ghosts. For PW calculations it is convenient to choose as local part the highest $l$, because this removes more projectors ($2l+1$ per atom) than for low $l$. According to Murphy's law, this is also the choice that more often gives raise to problems, and one is forced to use a different $l$. Another possibility is to generate a local potential by pseudizing the AE potential. Note that ghosts may not be visible to atomic codes based on radial integration, since the algorithm discards states with the wrong number of nodes. Difficult convergence or mysterious errors are almost invariably a sign tha there is something wrong with our PP. A simple and safe way to check for the presence of a ghost is to diagonalize the Kohn-Sham hamiltonian in a basis set of spherical Bessel functions. This can be done together with transferability tests (see Sec.\ref{trans}) \subsection{Generating the pseudopotential} As a first step, one can generate AE Kohn-Sham orbitals and one-electron levels for the reference configuration. This is done by using executable \texttt{ld1.x}. You must specify in the input data: \begin{quote} atomic symbol,\\ electronic reference configuration,\\ exchange-correlation functional (default is LDA). \end{quote} A complete description of the input is contained in the documentation. For accurate AE results in heavy atoms, you may want to specify a denser radial grid in $r$-space than the default one. The default grid should however be good enough for PP generation. Before you proceed, it is a good idea to verify that the atomic data you just produced actually make sense. Some kind souls have posted on the web a complete set of reference atomic data : \begin{quote} {\tt http://physics.nist.gov/PhysRefData/DFTdata/ } \end{quote} These data have been obtained with the Vosko-Wilk-Nusair functional, that for the unpolarized case is very similar to the Perdew-Zunger LDA functional (this is hte LDA default). The generation step is also done by program \texttt{ld1.x}. One has to supply, in addition to AE data: \begin{quote} a list of orbitals to be pseudized, with pseudization energies and radii,\\ the filename where the newly generated PP is written, \end{quote} plus a number of other optional parameters, fully described in the documentation. \subsection{Checking for transferability} \label{trans} A simple way to check for correctness and to get a feeling for the transferability of a PP, with little effort, is to test the results of PP and AE atomic calculations on atomic configurations differing from the starting one. The error on total energy differences between PP and AE results gives a feeling on how good the PP is. Just to give an idea: an error $\sim 0.001$ Ry is very good, $\sim 0.01$ Ry may still be acceptable. The code \texttt{ld1.x} has a ``testing'' mode in which it does exactly the above operation. You provide the input PP file and a number of test configurations. You are advised to perform also the test with a basis set of spherical Bessel functions $j_l (qr)$. In addition to revealing the presence of ``ghosts'', this test also gives an idea of the smoothness of the potential: the dependence of energy levels upon the cutoff in the kinetic energy is basically the same for the pseudo-atom in the basis of $j_l (qr)$'s and for the same pseudo-atom in a solid-state calculation using PW's. Another way to check for transferability is to compare AE and pseudo (PS) logarithmic derivatives, also calculated by \texttt{ld1.x}. Typically this comparison is done on the reference configuration, but not necessarily so. You should supply on input: \begin{enumerate} \item[--] the radius $r_d$ at which logarithmic derivatives are calculated ($r_d$ should be of the order of the ionic or covalent radius, and larger than any of the $r_c$'s) \item[--] the energy range $E_{min}, E_{max}$ and the number of points for the plot. The energy range should cover the typical valence one-electron energy range expected in the targeted application of the PP. \end{enumerate} The files containing logarithmic derivatives can be easily read and plotted using for instance the plotting program \texttt{gnuplot} or \texttt{xmgrace}. Sizable discrepancies between AE and PS logarithmic derivatives are a sign of trouble (unless your energy range is too large or not centered around the range of pseudization energies, of course). Note that the above checks, based on atomic calculations only, do not replace the usual checks (convergence tests, bond lengths, etc) one has to perform in at least some simple solid-state or molecular systems before starting a serious calculation. \section{A worked example: Ti} Let us consider the Ti atom: $Z=22$, electronic configuration: $1s^2 2s^2 2p^6 3s^2 3p^6 3d^2 4s^2$, with PBE XC functional. The input data for the AE calculation is simple: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0' / \end{verbatim} and yields the total energy and Kohn-Sham levels. Let us concentrate on the outermost states: \begin{verbatim} 3 0 3S 1( 2.00) -4.6035 -2.3017 -62.6334 3 1 3P 1( 6.00) -2.8562 -1.4281 -38.8608 3 2 3D 1( 2.00) -0.3130 -0.1565 -4.2588 4 0 4S 1( 2.00) -0.3283 -0.1641 -4.4667 4 1 4P 1( 0.00) -0.1078 -0.0539 -1.4663 \end{verbatim} and on their spatial extension: \begin{verbatim} s(3S/3S) = 1.000000 = 1.0069 = 1.1699 r(max) = 0.8702 s(3P/3P) = 1.000000 = 1.0860 = 1.3907 r(max) = 0.8985 s(3D/3D) = 1.000000 = 1.6171 = 3.5729 r(max) = 0.9811 s(4S/4S) = 1.000000 = 3.5138 = 14.2491 r(max) = 2.9123 s(4P/4P) = 1.000000 = 4.8653 = 27.9369 r(max) = 3.8227 \end{verbatim} Note that the $3d$ state has a small spatial extension, comparable to that of $3s$ and $3p$ states and much smaller than for $4s$ and $4p$ states; the $3d$ energy is instead comparable to that of $4s$ and $4p$ states and much higher than the $3s$ and $3p$ energies.. Much of the chemistry of Ti is determined by its $3d$ states. What should we do? We have the choice among several possibilities: \begin{enumerate} \item single-projector NC-PP with 4 electrons in valence ($3d^2 4s^2$), with nonlinear core correction; \item single-projector NC-PP with 12 electrons in valence ($3s^2 3p^6 3d^2 4s^2$); \item multiple-projector US-PP with 12 electrons in valence; \item multiple-projector US-PP with 4 electrons in valence and nonlinear core correction; \item ... \end{enumerate} The PP of case 1) will be hard due to the presence of $3d$ states, and its transferability may turn out not be sufficient for all purposes; PP's for 2) will be even harder due to the presence of $3d$ and semicore $3s$ and $3p$ states; PP 3) can be made soft, but generating one is not trivial; PP 4) may suffer from insufficient transferability. \subsection {Single-projector, norm-conserving, no semicore} \subsubsection{Generation} Let us start from the simplest case with the following input: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', rlderiv=2.90, eminld=-2.0, emaxld=2.0, deld=0.01, nld=3, iswitch=3 / &inputp pseudotype=1, nlcc=.true., lloc=1, file_pseudopw='Ti.pbe-n-rrkj.UPF' / 3 4S 1 0 2.00 0.00 2.9 2.9 3D 3 2 2.00 0.00 1.3 1.3 4P 2 1 0.00 0.00 2.9 2.9 \end{verbatim} In the \texttt{\&input} namelist, we specify the we want to generate a PP (\texttt{iswitch=3}) and to calculate \texttt{nld=3} logarithmic derivatives at \texttt{rlderiv=2.90} a.u. from the origin, in the energy range \texttt{eminld=-2.0} Ry to \texttt{emaxld=2.0} Ry, in energy steps \texttt{deld=0.01} Ry (note that these values will not affect PP generation). In the \texttt{\&inputp} namelist, we specify the we want a single-projector, NC-PP (\texttt{pseudotype=1}), with nonlinear core correction (\texttt{nlcc=.true.}), using the $l=1$ channel as local (\texttt{lloc=1}). The output PP will be written in UPF format to file \texttt{Ti.pbe-n-rrkj.UPF} (following the {\sc quantum ESPRESSO} convention for PP names). Following the two namelists, there is a list of states used for pseudization: the 4S state, with pseudization radius $r_c=2.9$ a.u.; the 3D state, $r_c=1.3$ a.u.; the 4P, $r_c=2.9$ a.u., listed as last because it is the channel to be chosen as local potential. There is nothing magic or especially deep in the choice of the radius and energy range for logarithmic derivatives, of the local potential and of pseudization radii: it is just a reasonable guess. Running the input, one gets an error: \begin{verbatim} Wfc 4S rcut= 2.883 Estimated cut-off energy= 14.82 Ry l= 0 Node at 0.71997236 This function has 1 nodes for 0 < r < 2.883 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from compute_phi : error # 1 phi has nodes before r_c %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \end{verbatim} This means that the 4S pseudized orbitals has one node. With RRKJ pseudization (the default), this may occasionally happen. One can either choose TM pseudization (\texttt{tm=.true.}) or set a small value of $\rho(r=0)$ (e.g. \texttt{rho0=0.001}). Let us do the latter. You should carefully look at the output, which will consists in an all-electron calculation, followed by the pseudopotential generation step, followed by a final test. In particular, notice this message about the nonlinear core correction: \begin{verbatim} Computing core charge for nlcc: r > 1.73 : true rho core r < 1.73 : rho core = a sin(br)/r a= 2.40 b= 1.56 Integrated core pseudo-charge : 3.43 \end{verbatim} (this is actually not an ideal situation: the pseudization radius for the charge density should be smaller than all pseudization radii; in our case, smaller than $r_c^{(min)} = r_c^{(l=2)}=1.3$ a.u.). Also notice messages on pseudization: \begin{verbatim} Wfc 4S rcut= 2.883 Estimated cut-off energy= 5.32 Ry Using 4 Bessel functions for this wfc, rho(0) = 0.001 This function has 0 nodes for 0 < r < 2.883 Wfc 3D rcut= 1.296 Estimated cut-off energy= 137.82 Ry This function has 0 nodes for 0 < r < 1.296 \end{verbatim} (note the large difference between the estimated cutoff for the $s$ and the $d$ channel! Of course, it is only the latter the ``problem'' one here); and look at the final consistency check: \begin{verbatim} n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 4S 1( 2.00) -0.32830 -0.32830 0.00000 3 2 3D 1( 2.00) -0.31302 -0.31302 0.00000 2 1 4P 1( 0.00) -0.10777 -0.10777 0.00000 \end{verbatim} You should get exactly 0 (within numerical accuracy) in the columnn at the right. As a further check, let's have a look at the logaritmic derivatives and at pseudized Kohn-Sham orbitals. Logarithmic derivatives are written to files \texttt{ld1.dlog} and \texttt{ld1ps.dlog}, for AE and PS calculations respectively (file names can be changed using variable \texttt{prefix}). They can be plotted using for instance \texttt{gnuplot} and the following commands: \begin{verbatim} plot [-2:2][-20:20] 'ld1.dlog' u 1:2 w l lt 1, 'ld1.dlog' u 1:3 w l lt 2,\ 'ld1.dlog' u 1:4 w l lt 3, 'ld1ps.dlog' u 1:2 lt 1, \ 'ld1ps.dlog' u 1:3 lt 2, 'ld1ps.dlog' u 1:4 lt 3 \end{verbatim} PS orbitals and the corresponding AE ones are written to file \texttt{ld1ps.wfc} (PS on the left, AE on the right). They can be plotted using the following commands: \begin{verbatim} plot [0:5] 'ld1ps.wfc' u 1:2 lt 1 , 'ld1ps.wfc' u 1:3 lt 3 , \ 'ld1ps.wfc' u 1:4 lt 2 , 'ld1ps.wfc' u 1:5 lt 1 w l, \ 'ld1ps.wfc' u 1:6 lt 3 w l, 'ld1ps.wfc' u 1:7 lt 2 w l \end{verbatim} One gets the following plots (AE=lines, PS=points; \texttt{lt 1}=red=$s$; \texttt{lt 2}=green=$p$; \texttt{lt 3}=blue=$d$; note that in the files, orbitals are ordered as given in input, logarithmic derivatives as $s$, $p$, $d$). \includegraphics[width=7.5cm]{pseudo-gen-fig1.pdf} \includegraphics[width=7.5cm]{pseudo-gen-fig2.pdf} We observe that our PP seems to reproduce fairly well the logarithmic derivatives, with deviations appearing only at relatively high ($> 1$ Ry) energies. AE and PS orbitals match very well beyond the pseudization radii; the $3d$ orbital is slightly deformed, because we have chosen a relatively large $r_c^{(l=2)}=1.3$ a.u.. It is easy to verify that a smaller $r_c^{(l=2)}$ yields a better $3d$ PS orbital, but also a harder $d$ potential: e.g., for $r_c^{(l=2)}=1.0$ a.u., you get \begin{verbatim} Wfc 3D rcut= 1.009 Estimated cut-off energy= 225.64 Ry \end{verbatim} Before proceding, it is wise to verify whether our PP has ``ghosts''. Let us prepare the following input for the testing phase (note the variable \texttt{iswitch=2} and the \texttt{\&test} namelist): \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', iswitch=2 / &test file_pseudo='Ti.pbe-n-rrkj.UPF', nconf=1, configts(1)='3d2 4s2 4p0', ecutmin=50, ecutmax=200, decut=50 / \end{verbatim} This will solve the Kohn-Sham equation for the PP read from \texttt{file\_pseudo}, for a single valence configuration (\texttt{nconf=1}) listed in \texttt{configts(1)} (the ground state in this case), using a base of spherical waves whose cutoff (in Ry) ranges from \texttt{ecutmin} to \texttt{ecutmax} in steps of \texttt{decut}. The initial part of the output looks good, but let us look at the test with spherical waves, towards the end: \begin{verbatim} Cutoff (Ry) : 200.0 N = 1 N = 2 N = 3 E(L=0) = -0.7483 Ry -0.3282 Ry -0.0042 Ry E(L=1) = -0.1077 Ry 0.0192 Ry 0.0630 Ry E(L=2) = -0.2961 Ry 0.0304 Ry 0.0654 Ry \end{verbatim} The lowest levels found in this way should be the same\footnote{actually there are numerical differences, especially large for localized states like $3d$, whose origin is under investigation} as those calculated from radial integration (see above). This is true for the $4p$ state (-0.1077 Ry), for the $3d$ state (-0.2961 Ry vs -0.31302 Ry, see footnote), for the $4s$ state (-0.3282 Ry)....but note the spurious $4s$ level at -0.7483 Ry! Our PP has a ghost and is unusable. What should be do now? we may try to change the definition of the local potential. We had chosen $l=1$, let us try $l=2$ and $l=0$. The former has the same pathology, the latter has no ghosts. So our data for PP generation are as follows: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', rlderiv=2.90, eminld=-2.0, emaxld=2.0, deld=0.01, nld=3, iswitch=3 / &inputp pseudotype=1, nlcc=.true., lloc=0, file_pseudopw='Ti.pbe-n-rrkj.UPF', / 3 4P 2 1 0.00 0.00 2.9 2.9 3D 3 2 2.00 0.00 1.3 1.3 4S 1 0 2.00 0.00 2.9 2.9 \end{verbatim} (note \texttt{lloc=0} and the $4s$ state at the end of the list). Let us plot again logarithmic derivatives and orbitals (they look quite the same as before) and run again the test with spherical waves. We get (see the last section in the output): \begin{verbatim} Cutoff (Ry) : 50.0 N = 1 N = 2 N = 3 E(L=0) = -0.3282 Ry -0.0049 Ry 0.0361 Ry E(L=1) = -0.1077 Ry 0.0192 Ry 0.0630 Ry E(L=2) = -0.1469 Ry 0.0311 Ry 0.0682 Ry Cutoff (Ry) : 100.0 N = 1 N = 2 N = 3 E(L=0) = -0.3282 Ry -0.0049 Ry 0.0361 Ry E(L=1) = -0.1077 Ry 0.0192 Ry 0.0630 Ry E(L=2) = -0.2959 Ry 0.0303 Ry 0.0652 Ry Cutoff (Ry) : 150.0 N = 1 N = 2 N = 3 E(L=0) = -0.3282 Ry -0.0049 Ry 0.0361 Ry E(L=1) = -0.1077 Ry 0.0192 Ry 0.0630 Ry E(L=2) = -0.2961 Ry 0.0303 Ry 0.0652 Ry \end{verbatim} This time the first column yields (with a small discrepancy for $3d$) the expected levels, and only those levels. It is wise to inspect the second column as well for absence of suspiciously low levels: ghosts may appear also as spurious excited states close to occupied states. Note how bad the energy for the $3d$ level is at 50 Ry. At 100 Ry however we are close to convergence and at 150 Ry well converged, in agreement with the estimate given during the PP generation (138 Ry). We have now our first candidate (i.e. not surely wrong) PP. In order to 1) verify if it really does the job, 2) quantify its transferability, 3) quantify its hardness, and 4) improve it, if possible, we need to perform some more testing. \subsubsection{Testing} As a first idea of how good our PP is, let us verify how it behaves on differente electronic configuration. The code allows to test several configurations in the following way: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', iswitch=2 / &test file_pseudo='Ti.pbe-n-rrkj.UPF', nconf=9 configts(1)='3d2 4s2 4p0' configts(2)='3d2 4s1 4p1' configts(3)='3d2 4s1 4p0' configts(4)='3d2 4s0 4p0' configts(5)='3d1 4s2 4p1' configts(6)='3d1 4s2 4p0' configts(7)='3d1 4s1 4p0' configts(8)='3d1 4s0 4p0' configts(9)='3d0 4s0 4p0' / \end{verbatim} here we have chosen 9 different valence configurations (the corresponding AE configurations are obtained by superimposing \texttt{configts} to core states in \texttt{config}). Some of them are neutral, some are ionic, the first five leave the $3d$ states unchanged, the last one is a completely ionized Ti$^{4+}$. For each configuration, the code writes results (e.g. orbitals) into files \texttt{ld1}$N.*$ and \texttt{ld1ps}$N.*$, where $N$ is the index of the configuration. A summary is written to file \texttt{ld1.test}. For the first configuration, AE and PS eigenvalues and total energies are written: \begin{verbatim} 3 2 3D 1( 2.00) -0.31302 -0.31302 0.00000 1 0 4S 1( 2.00) -0.32830 -0.32830 0.00000 2 1 4P 1( 0.00) -0.10777 -0.10777 0.00000 Etot = -1707.131006 Ry, -853.565503 Ha, -23226.698556 eV Etotps = -9.748745 Ry, -4.874372 Ha, -132.638416 eV \end{verbatim} (AE and PS eigenvalues are in this case the same, since this is the reference configuration used to build the PP). For the following configurations, AE and PS eigenvalues, plus total energy {\em differences}\footnote{Reminder: absolute PS total energies depend upon the specific PP! Only energy differences are significant.} wrt configuration 1 are printed: \begin{verbatim} 3 2 3D 1( 2.00) -0.40319 -0.40457 0.00138 1 0 4S 1( 1.00) -0.38394 -0.38420 0.00026 2 1 4P 1( 1.00) -0.15248 -0.15237 -0.00011 dEtot_ae = 0.226061 Ry dEtot_ps = 0.226250 Ry, Delta E= -0.000189 Ry \end{verbatim} The discrepancy between AE and PS energy differences (in this case, wrt the ground state) as well as the discrepancies in AE and PS eigenvalues, are a measure of how transferrable a PP is. In this case, the AE-PS discrepancy on $\delta E = E(4s^14p^13d^2) - E(4s^24p^03d^2)$ (look at \texttt{Delta E}) is quite small, $<0.2$ mRy, while the maximum discrepancy of the eigenvalues (rightmost column) $\sim 1$ mRy. These are very good results. Unfortunately this is also a configuration that doesn't differ much from the reference one. Let us see the other cases: \begin{verbatim} 3 2 3D 1( 2.00) -0.83550 -0.83256 -0.00295 1 0 4S 1( 1.00) -0.76075 -0.76163 0.00088 2 1 4P 1( 0.00) -0.48549 -0.48617 0.00068 dEtot_ae = 0.539968 Ry dEtot_ps = 0.540344 Ry, Delta E= -0.000376 Ry 3 2 3D 1( 2.00) -1.44648 -1.44538 -0.00110 1 0 4S 1( 0.00) -1.24186 -1.24652 0.00465 2 1 4P 1( 0.00) -0.91224 -0.91599 0.00375 dEtot_ae = 1.537516 Ry dEtot_ps = 1.540285 Ry, Delta E= -0.002769 Ry 3 2 3D 1( 1.00) -0.68514 -0.74236 0.05722 1 0 4S 1( 2.00) -0.45729 -0.45802 0.00073 2 1 4P 1( 1.00) -0.18855 -0.18471 -0.00383 dEtot_ae = 0.343391 Ry dEtot_ps = 0.371650 Ry, Delta E= -0.028259 Ry 3 2 3D 1( 1.00) -1.16621 -1.21438 0.04817 1 0 4S 1( 2.00) -0.87720 -0.87620 -0.00100 2 1 4P 1( 0.00) -0.56807 -0.56137 -0.00670 dEtot_ae = 0.716203 Ry dEtot_ps = 0.739110 Ry, Delta E= -0.022907 Ry 3 2 3D 1( 1.00) -1.82248 -1.87471 0.05223 1 0 4S 1( 1.00) -1.39447 -1.39936 0.00489 2 1 4P 1( 0.00) -1.03942 -1.03465 -0.00476 dEtot_ae = 1.848995 Ry dEtot_ps = 1.873240 Ry, Delta E= -0.024245 Ry 3 2 3D 1( 1.00) -2.54976 -2.61959 0.06983 1 0 4S 1( 0.00) -1.94361 -1.96745 0.02383 2 1 4P 1( 0.00) -1.53584 -1.54419 0.00835 dEtot_ae = 3.518170 Ry dEtot_ps = 3.554733 Ry, Delta E= -0.036564 Ry 3 2 3D 1( 0.00) -3.84145 -3.95251 0.11106 1 0 4S 1( 0.00) -2.73793 -2.81405 0.07612 2 1 4P 1( 0.00) -2.25938 -2.28768 0.02831 dEtot_ae = 6.699594 Ry dEtot_ps = 6.831938 Ry, Delta E= -0.132344 Ry \end{verbatim} It is evident that configurations with $3d^2$ occupancy are well reproduced, with errors on total energy differences $<3$ mRy and on eigenvalues$<5$ mRy. Configurations with different $3d$ occupancy, however, have errors one order of magnitude higher. For the extreme case of Ti$^{4+}$, the error is $\sim$ 0.1 Ry. In order to better understand what is going on, let us have a look at the AE vs PS orbitals and logarithmic derivatives for configuration 9 (i.e. for the bare PP). Let us add a line like this: \begin{verbatim} rlderiv=2.90, eminld=-4.0, emaxld=0.0, deld=0.01, nld=3, \end{verbatim} and plot files \texttt{ld19ps.wfc}, \texttt{ld19.dlog}, \texttt{ld19ps.dlog} using \texttt{gnuplot} as above : \includegraphics[width=7.5cm]{pseudo-gen-fig3.pdf} \includegraphics[width=7.5cm]{pseudo-gen-fig4.pdf} Both the orbitals and the logarithmic derivatives (note the different energy range) start to exhibit some visible discrepancy now. One can try to fiddle with all generation parameters, better if one at the time, to see whether things improve. Curiously enough, the pseudization radius for the core correction, which in principle should be as small as possible, seems to improve things if pushed slightly outwards (try \texttt{rcore=2.0}). Also surprisingly, a smaller pseudization radius for the $3d$ state, 0.9 or 1.0 a.u., doesn't bring any visible improvement to transferability (but it increases a lot the required cutoff!). Changing the pseudization radii for $4s$ and $4p$ states doesn't affect much the results. A different local potential -- a pseudized version of the total self-consistent potential -- can be chosen by setting \texttt{lloc=-1} and setting \texttt{rcloc} to the desired pseudization radius (a.u.). For small \texttt{rcloc} ghosts re-appear; \texttt{rcloc=2.9} yields slighty better total energy differences but slightly worse eigenvalues. Note that the PP so generated will also have a $s$ projector, while the previous ones had only $p$ and $d$ projectors. One could also generate the PP from a different electronic configuration. Since Ti tends to lose rather than to attract electrons, it will be more easily found in a ionized state than in the neutral one. One might for instance use the electronic configuration of the Bachelet-Hamann-Schl\"uter paper\cite{BHS}: $3d^2 4s^{0.75} 4p^{0.25}$. This however doesn't seem to improve much. Finally we end up with these generation data: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', iswitch=3 / &inputp pseudotype=1, nlcc=.true., rcore=2.0, lloc=0, file_pseudopw='Ti.pbe-n-rrkj.UPF' / 3 4P 2 1 0.00 0.00 2.9 2.9 3D 3 2 2.00 0.00 1.3 1.3 4S 1 0 2.00 0.00 2.9 2.9 \end{verbatim} \subsection {Single-projector, norm-conserving, with semicore states} The results of transferability tests suggest that a Ti PP with only $3d$, $4s$, $4p$ states have limited transferability to cases with different $3d$ configurations. In order to improve it, a possible way is to put semicore $3s$ and $3p$ states in valence. The maximum for those states (0.87 a.u. and 0.90 a.u. respectively) is in the same range as for $3d$ (0.98 a.u.). Let us try thus the following: \begin{verbatim} &input atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0', rlderiv=2.90, eminld=-4.0, emaxld=2.0, deld=0.01, nld=3, iswitch=3 / &inputp pseudotype=1, rho0=0.001, ... file_pseudopw='Ti.pbe-sp-rrkj.UPF' / 3 3S 1 0 2.00 0.00 1.1 1.1 3P 2 1 6.00 0.00 1.2 1.2 3D 3 2 2.00 0.00 1.3 1.3 &test configts(1)='3s2 3p6 3d2 4s2 4p0', / \end{verbatim} Note the presence of the \texttt{\&test} namelist: it is used in this context to supply the electronic valence configuration, to be used for unscreening. As a first step, we do not include the core correction. In place of the dots we should specify the local reference potential. If we use \texttt{lloc=-1} with large values of \texttt{rcloc}, (comparable to pseudization radii for the previous case) we get all kinds of mysterious errors: \begin{verbatim} from compute_chi : error # 1 n is too large \end{verbatim} for \texttt{rcloc=2.5}, while \texttt{rcloc=2.7} produces an equally mysterious \begin{verbatim} from run_pseudo : error # 1 Errors in PS-KS equation \end{verbatim} while smaller values (e.g. 1.5) lead to other errors: \begin{verbatim} WARNING! Expected number of nodes: 0 = 2-1-1, number of nodes found: 1. \end{verbatim} Even if the code doesn't stop, the presence of such messages is a signal of something going wrong in the generation algorithm. With some more experiments, though, one finds that \texttt{rcloc=1.3} yields a good potential. We still have other choices. In this case, $d$ as reference potential: \texttt{lloc=2}, seems to work as well (and produces a PP with less projectors: only $s$ and $p$). The generation algorithm in the latter case yields these results for Kohn-Sham energies: \begin{verbatim} n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 3S 1( 2.00) -4.60347 -4.60348 0.00001 2 1 3P 1( 6.00) -2.85621 -2.85623 0.00002 3 2 3D 1( 2.00) -0.31302 -0.31301 -0.00001 2 0 4S 1( 2.00) -0.32830 -0.32892 0.00062 3 1 4P 1( 0.00) -0.10777 -0.10732 -0.00045 \end{verbatim} Note that the $3s$, $3p$, $3d$ levels should be the same by construction (the difference is numerical noise); the $4s$ and $4p$ levels are not guaranteed to be the same. The fact that they are, to a very good degree, is very reassuring. A look at the orbitals will reveal that $3s, 3p, 3d$ are nodeless, $4s$ and $4p$ have one node. The spherical wave basis set confirms the absence of ghosts: \begin{verbatim} Cutoff (Ry) : 50.0 N = 1 N = 2 N = 3 E(L=0) = -4.5385 Ry -0.3263 Ry -0.0047 Ry E(L=1) = -2.8427 Ry -0.1071 Ry 0.0193 Ry E(L=2) = -0.1511 Ry 0.0311 Ry 0.0685 Ry Cutoff (Ry) : 100.0 N = 1 N = 2 N = 3 E(L=0) = -4.5883 Ry -0.3279 Ry -0.0048 Ry E(L=1) = -2.8547 Ry -0.1073 Ry 0.0193 Ry E(L=2) = -0.2918 Ry 0.0303 Ry 0.0649 Ry Cutoff (Ry) : 150.0 N = 1 N = 2 N = 3 E(L=0) = -4.5899 Ry -0.3280 Ry -0.0048 Ry E(L=1) = -2.8549 Ry -0.1073 Ry 0.0193 Ry E(L=2) = -0.2936 Ry 0.0303 Ry 0.0649 Ry \end{verbatim} Note that for $l=0$ the first ($N=1$) level is the $3s$ level, the second ($N=2$) level is the $4s$ level, and the like for $l=1$. Let us now repeat the testing on the nine selected configurations as for the 4-electron PP. You will have to add \texttt{3s2 3p6} to all test configurations \texttt{configts}. Let us see check the errors on total energy differences: \begin{verbatim} $ grep Delta ld1.test dEtot_ps = 0.227291 Ry, Delta E= -0.001230 Ry dEtot_ps = 0.540886 Ry, Delta E= -0.000918 Ry dEtot_ps = 1.540155 Ry, Delta E= -0.002640 Ry dEtot_ps = 0.343314 Ry, Delta E= 0.000077 Ry dEtot_ps = 0.715061 Ry, Delta E= 0.001142 Ry dEtot_ps = 1.849816 Ry, Delta E= -0.000820 Ry dEtot_ps = 3.522904 Ry, Delta E= -0.004735 Ry dEtot_ps = 6.702626 Ry, Delta E= -0.003032 Ry \end{verbatim} Energy differences are reproduced with an error that does not exceed a few mRy (see column at the rhs). Eigenvalues are also well reproduced, e.g.: \begin{verbatim} 1 0 3S 1( 2.00) -8.37382 -8.37230 -0.00152 2 1 3P 1( 6.00) -6.57173 -6.57195 0.00021 3 2 3D 1( 0.00) -3.84145 -3.83518 -0.00627 2 0 4S 1( 0.00) -2.73793 -2.74985 0.01192 3 1 4P 1( 0.00) -2.25938 -2.25525 -0.00412 \end{verbatim} although errors may reach 0.01 Ry (still one order of magnitude better than what we get with the previous 4-electron PP). The price to pay is the presence of more electrons in the valence. \newpage \subsection{Testing in molecules and solids} Even if our PP looks good (or not too bad) on paper based on the results of atomic calculations, it is always a good idea to test it in simple molecular or solid-state systems, for which all-electron data (i.e. calculations performed with the same XC functional but without PP's, such as e.g. FLAPW, LMTO, Quantum Chemistry calculations) is available. The comparison with experiments is of course interesting, but the goal of PP's is (at least in principle) to reproduce AE data, not to improve DFT. \appendix \section{Atomic Calculations} \subsection{Nonrelativistic case} Let us assume that the charge density $n(r)$ and the potential $V(r)$ are spherically symmetric. The Kohn-Sham (KS) equation: \begin{equation} \left(-{\hbar^2\over 2m}\nabla^2 + V(r)-\epsilon\right) \psi(\r)=0 \end{equation} can be written in spherical coordinates. We write the wavefunctions as \begin{equation} \psi(\r)=\left({R_{nl}(r)\over r}\right)Y_{lm}(\hat\r), \end{equation} where $n$ is the main quantum number $l=n-1,n-2,\dots,0$ is angular momentum, $m=l,l-1,\dots,-l+1,-l$ is the projection of the angular momentum on some axis. The radial KS equation becomes: \begin{eqnarray} \left(-{\hbar^2\over 2m} {1\over r} {d^2 R_{nl}(r)\over dr^2} +(V(r)-\epsilon) {1\over r} R_{nl}(r) \right) Y_{lm}(\hat\r) \hskip 4cm \nonumber \\ \mbox{} - {\hbar^2\over 2m} \left({1\over\mbox{sin}\theta}{\partial\over\partial\theta} \left(\mbox{sin}\theta{\partial Y_{lm}(\hat\r) \over\partial\theta}\right) + {1\over\mbox{sin}^2\theta} {\partial^2Y_{lm}(\hat\r)\over\partial\phi^2} \right) {1\over r^3} R_{nl}(r) = 0. \end{eqnarray} This yields an angular equation for the spherical harmonics $Y_{lm}(\hat\r)$: \begin{equation} -\left({1\over\mbox{sin}\theta}{\partial\over\partial\theta} \left(\mbox{sin}\theta{\partial Y_{lm}(\hat\r)\over\partial\theta} \right) + {1\over\mbox{sin}^2\theta} {\partial^2Y_{lm}(\hat\r)\over\partial\phi^2} \right) = l(l+1)Y_{lm}(\hat\r) \end{equation} and a radial equation for the radial part $R_{nl}(r)$: \begin{equation} -{\hbar^2\over 2m} {d^2 R_{nl}(r)\over dr^2} +\left( {\hbar^2\over 2m} {l(l+1)\over r^2} + V(r)-\epsilon \right) R_{nl}(r) = 0. \end{equation} The charge density is given by \begin{equation} n(r) = \sum_{nlm} \Theta_{nl}\left |{R_{nl}(r)\over r}Y_{lm}(\hat r)\right|^2 = \sum_{nl} \Theta_{nl}{R^2_{nl}(r)\over 4\pi r^2} \end{equation} where $\Theta_{nl}$ are the occupancies ($\Theta_{nl}\le 2l+1$) and it is assumed that the occupancies of $m$ are such as to yield a spherically symmetric charge density (which is true only for closed shell atoms). \subsubsection{Useful formulae} Gradient in spherical coordinates $(r,\theta,\phi)$: \begin{equation} \nabla\psi = \left({\partial\psi\over\partial r}, {1\over r}{\partial\psi\over\partial\theta}, {1\over r \mbox{sin}\theta} {\partial\psi\over\partial\phi} \right) \end{equation} Laplacian in spherical coordinates: \begin{equation} \nabla^2\psi = {1\over r} {\partial^2\over\partial r^2}(r\psi) + {1\over r^2\mbox{sin}\theta} {\partial\over\partial\theta} \left(\mbox{sin}\theta{\partial\psi\over\partial\theta}\right) + {1\over r^2\mbox{sin}^2\theta} {\partial^2\psi\over\partial\phi^2} \end{equation} \subsection{Fully relativistic case} The relativistic KS equations are Dirac-like equations for a spinor with a ``large'' $R_{nlj}(r)$ and a ``small'' $S_{nlj}(r)$ component: \begin{eqnarray} c\left({d \over dr} + {\kappa\over r}\right)R_{nlj}(r) & = & \left(2mc^2 - V(r) + \epsilon \right)S_{nlj}(r)\\ c\left({d \over dr} - {\kappa\over r}\right)S_{nlj}(r) & = & \left( V(r) + \epsilon \right) R_{nlj}(r) \end{eqnarray} where $j$ is the total angular momentum ($j=1/2$ if $l=0$, $j=l+1/2,l-1/2$ otherwise); $\kappa=-2(j-l)(j+1/2)$ is the Dirac quantum number ($\kappa=-1$ is $l=0$, $\kappa=-l-1,l$ otherwise); and the charge density is given by \begin{equation} n(r) = \sum_{nlj} \Theta_{nlj}{R^2_{nlj}(r)+S^2_{nlj}(r)\over 4\pi r^2}. \end{equation} \subsection{Scalar-relativistic case} The full relativistic KS equations is be transformed into an equation for the large component only and averaged over spin-orbit components. In atomic units (Rydberg: $\hbar=1, m=1/2, e^2=2$): \begin{eqnarray} -{d^2 R_{nl}(r)\over dr^2} +\left( {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right) \right) R_{nl}(r) \qquad \nonumber \\ \mbox{} - {\alpha^2\over 4M(r)} {dV(r)\over dr} \left({dR_{nl}(r)\over dr} + \langle\kappa\rangle {R_{nl}(r)\over r}\right)= 0, \end{eqnarray} where $\alpha=1/137.036$ is the fine-structure constant, $\langle\kappa\rangle=-1$ is the degeneracy-weighted average value of the Dirac's $\kappa$ for the two spin-orbit-split levels, $M(r)$ is defined as \begin{equation} M(r)= 1 - {\alpha^2\over 4} \left(V(r)-\epsilon\right). \end{equation} The charge density is defined as in the nonrelativistic case: \begin{equation} n(r) = \sum_{nl} \Theta_{nl}{R^2_{nl}(r)\over 4\pi r^2}. \end{equation} \subsection{Numerical solution} The radial (scalar-relativistic) KS equation is integrated on a radial grid. It is convenient to have a denser grid close to the nucleus and a coarser one far away. Traditionally a logarithmic grid is used: $r_i=r_0\mbox{exp}(i\Delta x)$. With this grid, one has \begin{equation} \int_0^\infty f(r) d r = \int_0^\infty f(x) r(x) dx \end{equation} and \begin{equation} {d f(r)\over d r}={1\over r} {d f(x)\over d x},\qquad {d^2 f(r)\over d r^2}=-{1\over r^2} {d f(x)\over d x} + {1\over r^2} {d^2 f(x)\over d x^2}. \end{equation} We start with a given self-consistent potential $V$ and a trial eigenvalue $\epsilon$. The equation is integrated from $r=0$ outwards to $r_t$, the outermost classical (nonrelativistic for simplicity) turning point, defined by $ {l(l+1) /r_t^2} + \left(V(r_t)-\epsilon\right)=0$. In a logarithmic grid (see above) the equation to solve becomes: \begin{eqnarray} {1\over r^2} {d^2 R_{nl}(x)\over d x^2} & = & {1\over r^2} {d R_{nl}(x)\over d x} + \left( {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right) \right) R_{nl}(r) \nonumber \\ & & \mbox{} - {\alpha^2\over 4M(r)} {dV(r)\over dr} \left({1\over r} {dR_{nl}(x)\over dx} + \langle\kappa\rangle {R_{nl}(r)\over r}\right). \end{eqnarray} This determines ${d^2 R_{nl}(x)/d x^2}$ which is used to determine ${d R_{nl}(x)/ dx}$ which in turn is used to determine $R_{nl}(r)$, using predictor-corrector or whatever classical integration method. ${dV(r)/dr}$ is evaluated numerically from any finite difference method. The series is started using the known (?) asymptotic behavior of $R_{nl}(r)$ close to the nucleus (with ionic charge $Z$) \begin{equation} R_{nl}(r)\simeq r^\gamma,\qquad \gamma={l\sqrt{l^2-\alpha^2 Z^2}+ (l+1)\sqrt{(l+1)^2-\alpha^2 Z^2}\over 2l+1}. \end{equation} The number of nodes is counted. If there are too few (many) nodes, the trial eigenvalue is increased (decreased) and the procedure is restarted until the correct number $n-l-1$ of nodes is reached. Then a second integration is started inward, starting from a suitably large $r\sim 10r_t$ down to $r_t$, using as a starting point the asymptotic behavior of $R_{nl}(r)$ at large $r$: \begin{equation} R_{nl}(r)\simeq e^{-k(r)r},\qquad k(r)=\sqrt{{l(l+1)\over r^2} + \left(V(r)-\epsilon\right)}. \end{equation} The two pieces are continuously joined at $r_t$ and a correction to the trial eigenvalue is estimated using perturbation theory (see below). The procedure is iterated to self-consistency. The perturbative estimate of correction to trial eigenvalues is described in the following for the nonrelativistic case (it is not worth to make relativistic corrections on top of a correction). The trial eigenvector $R_{nl}(r)$ will have a cusp at $r_t$ if the trial eigenvalue is not a true eigenvalue: \begin{equation} A = {d R_{nl}(r_t^+)\over dr} - {d R_{nl}(r_t^-)\over dr} \ne 0. \end{equation} Such discontinuity in the first derivative translates into a $\delta(r_t)$ in the second derivative: \begin{equation} {d^2 R_{nl}(r)\over dr^2} = {d^2 \widetilde R_{nl}(r)\over dr^2} + A \delta(r-r_t) \end{equation} where the tilde denotes the function obtained by matching the second derivatives in the $r< r_t$ and $r> r_t$ regions. This means that we are actually solving a different problem in which $V(r)$ is replaced by $V(r)+\Delta V(r)$, given by \begin{equation} \Delta V(r) = -{\hbar^2 \over 2m} {A\over R_{nl}(r_t)}\delta(r-r_t). \end{equation} The energy difference between the solution to such fictitious potential and the solution to the real potential can be estimated from perturbation theory: \begin{equation} \Delta\epsilon_{nl} = - \langle\psi|\Delta V |\psi\rangle = {\hbar^2 \over 2m} R_{nl}(r_t) A. \end{equation} \section{Equations for the Troullier-Martins method} We assume a pseudowavefunction $R^{ps}$ having the following form: \begin{eqnarray} R^{ps}(r)&=&r^{l+1}e^{p(r)} \quad r\le r_c \\ R^{ps}(r)&=&R(r) \quad r\ge r_c \end{eqnarray} where \begin{equation} p(r)=c_0+c_2r^2+c_4r^4+c_6r^6+c_8r^8+c_{10}r^{10}+c_{12}r^{12}. \end{equation} On this pseudowavefunction we impose the norm conservation condition: \begin{equation} \int_{r $$file; \ rm -f /tmp/$$file; \ done @echo "" @echo "***" @echo "*** User's Guide created in pseudo-gen/pseudo-gen.html" @echo "***" @echo "" defs: link_input_xx INPUT_LD1.html INPUT_LD1.txt link_on_main_doc link_input_xx: @(if test ! -f input_xx.xsl; then \ (if test -f ../../dev-tools/input_xx.xsl; then \ (ln -sf ../../dev-tools/input_xx.xsl input_xx.xsl) ; \ else \ echo ; \ echo " Sorry, can not find input_xx.xsl html style file !!!" ; \ echo ; \ fi) ; fi) INPUT_LD1.html: %.html: %.def $(HELPDOC) $< INPUT_LD1.txt: %.txt: %.def $(HELPDOC) $< link_on_main_doc: -@( cd ../../Doc ; ln -fs ../atomic/Doc/INPUT_LD1.html . ; \ ln -fs ../atomic/Doc/INPUT_LD1.xml . ; \ ln -fs ../atomic/Doc/INPUT_LD1.txt .) atomic/Doc/pseudo-gen.aux0000644000077300007730000000713712341332702016121 0ustar giannozzgiannozz\relax \citation{NC} \citation{van} \citation{PAW} \citation{BHS} \citation{Gonze} \citation{Goedecker} \citation{TM} \@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} \@writefile{toc}{\contentsline {subsection}{\numberline {1.1}Who needs to generate a pseudopotential?}{2}} \citation{fhi98PP} \citation{RRKJ} \citation{van} \citation{NC} \citation{BHS} \citation{TM} \citation{fhi98PP} \citation{RRKJ} \citation{van} \citation{PAW} \citation{KB} \citation{TM} \citation{RRKJ} \@writefile{toc}{\contentsline {subsection}{\numberline {1.2}About similar work}{3}} \@writefile{toc}{\contentsline {subsection}{\numberline {1.3}Pseudopotential generation, in general}{3}} \@writefile{toc}{\contentsline {section}{\numberline {2}Step-by-step Pseudopotential generation}{4}} \@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Choosing the generation parameters}{4}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.1.1}Exchange-correlation functional}{4}} \newlabel{XC}{{2.1.1}{4}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.1.2}Valence-core partition}{5}} \newlabel{ValCore}{{2.1.2}{5}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.1.3}Electronic reference configuration}{5}} \newlabel{RefConf}{{2.1.3}{5}} \citation{BHS} \citation{Gonze} \citation{Zunger} \citation{CoreCorr} \citation{TM} \citation{RRKJ} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.1.4}Nonlinear core correction}{7}} \newlabel{nlcc}{{2.1.4}{7}} \@writefile{toc}{\contentsline {subsection}{\numberline {2.2}Type of pseudization}{7}} \newlabel{pseudization}{{2.2}{7}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.2.1}Pseudization energies}{8}} \newlabel{pseudiz}{{2.2.1}{8}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.2.2}Pseudization radii}{8}} \newlabel{radii}{{2.2.2}{8}} \citation{KB} \citation{van} \@writefile{toc}{\contentsline {subsubsection}{\numberline {2.2.3}Choosing the local potential}{9}} \@writefile{toc}{\contentsline {subsection}{\numberline {2.3}Generating the pseudopotential}{10}} \@writefile{toc}{\contentsline {subsection}{\numberline {2.4}Checking for transferability}{10}} \newlabel{trans}{{2.4}{10}} \@writefile{toc}{\contentsline {section}{\numberline {3}A worked example: Ti}{11}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Single-projector, norm-conserving, no semicore}{12}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.1.1}Generation}{12}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.1.2}Testing}{16}} \citation{BHS} \@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Single-projector, norm-conserving, with semicore states}{20}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Testing in molecules and solids}{23}} \@writefile{toc}{\contentsline {section}{\numberline {A}Atomic Calculations}{23}} \@writefile{toc}{\contentsline {subsection}{\numberline {A.1}Nonrelativistic case}{23}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {A.1.1}Useful formulae}{24}} \@writefile{toc}{\contentsline {subsection}{\numberline {A.2}Fully relativistic case}{24}} \@writefile{toc}{\contentsline {subsection}{\numberline {A.3}Scalar-relativistic case}{24}} \@writefile{toc}{\contentsline {subsection}{\numberline {A.4}Numerical solution}{25}} \@writefile{toc}{\contentsline {section}{\numberline {B}Equations for the Troullier-Martins method}{26}} \bibcite{NC}{1} \bibcite{van}{2} \bibcite{PAW}{3} \bibcite{BHS}{4} \bibcite{Gonze}{5} \bibcite{Goedecker}{6} \bibcite{TM}{7} \bibcite{fhi98PP}{8} \bibcite{RRKJ}{9} \bibcite{KB}{10} \bibcite{CoreCorr}{11} \bibcite{Zunger}{12} atomic/Doc/INPUT_LD1.xml0000644000077300007730000010622012341333044015406 0ustar giannozzgiannozz Input data cards for ld1.x program: Always present: 1 namelist &input 1.1 optional cards for all-electron calculations Needed for PP generation: 2 namelist &inputp 2.1 additional cards for PP generation Needed for pseudo-potential (PP) test. optional for PP generation: 3 namelist &test 3.1 optional cards for PP test A string describing the job. OPTIONAL atom The nuclear charge (1 < zed < 100). IMPORTANT: Specify either zed OR atom, not both! zed Atomic symbol: atom='H', 'He', 'Be', etc. IMPORTANT: Specify either atom OR zed, not both! dx -7.0 if iswitch>1 or rel=0, -8.0 otherwise Radial grid parameter. Radial grid parameter. The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u. 0.0125 if iswitch>1, 0.008 otherwise Outermost grid point. 100.0 a.u. parameter for potential mixing 0.2 convergence threshold for scf 1e-14 1 all-electron calculation 2 PP test calculation 3 PP generation 4 LDA-1/2 correction, needs a previously generated PP file 1 the number of logarithmic derivatives to be calculated radius (a.u.) at which logarithmic derivatives are calculated Energy range (min, max energy, in Ry) at which logarithmic derivatives are calculated. Delta e (Ry) of energy for logarithmic derivatives. radius (a.u.) at which partial wave expansions are calculated rlderiv If the above parameters are not specified, logarithmic derivatives and partial wave expansions are not calculated. 0 ... non relativistic calculation 1 ... scalar relativistic calculation 2 ... full relativistic calculation with spin-orbit 0 for Z <= 18; 1 for Z > 18 .false. if .true. writes on files the small component 7 Maximum number of atomic wavefunctions written in the output file. .false. if .true. the charge is not computed. The occupations are not used and the eigenvalues and eigenfunctions are those of a hydrogen-like atom. 0 ... non spin polarized calculation 1 ... spin-polarized calculation BEWARE: not allowed if iswitch=3 (PP generation) or with full relativistic calculation 0 Exchange-correlation functional. Examples: 'PZ' Perdew and Zunger formula for LDA 'PW91' Perdew and Wang GGA 'BP' Becke and Perdew GGA 'PBE' Perdew, Becke and Ernzerhof GGA 'BLYP' ... For the complete list, see module "functionals" in ../flib/ The default is 'PZ' for all-electron calculations, it is read from the PP file in a PP calculation. 0 ... no Latter correction 1 ... apply Latter correction 0 0 ... no Self-interaction correction 1 ... apply Self-interaction correction 0 only for all-electron calculation as specified in file Modules/constants.f90 Factor used to convert Ry into eV. as specified in file Modules/constants.f90 Speed of light in a.u.. (Be careful the default value is always used in the relativistic exchange.) .false. If .true., the frequency dependent polarizability and van der Waals coefficient C6 will be computed in Thomas-Fermi and von Weizsaecker approximation(only for closed-shell ions). Gradient-corrected DFT not yet implemented. 'ld1' Prefix for file names - only for output file names containing the orbitals, logarithmic derivatives, tests See below for file names and the content of the file. 'low' 'low' or 'high' if 'high' with iswitch=2,3 prints separately core and valence contributions to the energies. Print the frozen-core energy. ' ' Name of the file where the code writes the all-electron total charge. No charge is written if file_charge=' '. ' ' A string with the electronic configuration. Example: '[Ar] 3d10 4s2 4p2.5' * If lsd=1, spin-up and spin-down state may appear twice with the respective occupancy: 3p4 3p2 = 4 up, 2 down. Otherwise, the Hund's rule is assumed. * If rel=2, states with jj=l-1/2 are filled first. If a state appears twice, the first one has jj=l-1/2, the second one jj=l+1/2 (except S states) (Use rel_dist if you want to average the electrons over all available states.) * If config='default' the code uses zed to set the ground state electronic configuration for the atom. Negative occupancies are used to flag unbound states; they are not actually used. .false. If .true. the relativistic corrections to the non-relativistic Kohn-Sham energy levels (rel=0 .and. lsd=0) are computed using first-order perturbation theory in all-electron calculations. The corrections consist of the following terms: E_vel: velocity (p^4) correction E_Dar: Darwin term E_S-O: spin-orbit coupling The spin-orbit term vanishes for s-electron states and gives rise to a splitting of (2*l+1)*E_S-O for the other states. The separate contributions are printed only if verbosity='high'. Formulas and notation are based on the Herman-Skillman book: F. Herman and S. Skillman, "Atomic Structure Calculations", Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963 'energy' 'energy' or 'average' * if 'energy' the relativistic l-1/2 states are filled first. * if 'average' the electrons are uniformly distributed among all the states with the given l. .false. If .true., a fake pseudo-potential file with name X.UPF, where X is the atomic symbol, is written. It contains the radial grid and the wavefunctions as specified in input, plus the info needed to build the Coulomb potential for an all-electron calculation - for testing only. number of wavefunctions wavefunction label (e.g. 1s, 2s, etc.) principal quantum number angular quantum number occupation number the spin index (1-2) used only in the lsda case
The total angular momentum (0.0 is allowed for complete shells: the codes fills 2l states with jj=l-1/2, 2l+2 with jj=l+1/2).
(calculated) Valence charge. zval is automatically calculated from available data. If the value of zval is provided in input, it will be checked versus the calculated value. The only case in which you need to explicitly provide the value of zval for noninteger zval (i.e. half core-hole pseudo-potentials). 1 ... norm-conserving, single-projector PP IMPORTANT: if pseudotype=1 all calculations are done using the SEMILOCAL form, not the separable nonlocal form 2 ... norm-conserving PP in separable form (obsolescent) All calculations are done using SEPARABLE non-local form IMPORTANT: multiple projectors allowed but not properly implemented, use only if you know what you are doing 3 ... ultrasoft PP or PAW REQUIRED File where the generated PP is written. * if the file name ends with "upf" or "UPF", or in any case for spin-orbit PP (rel=2), the file is written in UPF format; * if the file name ends with 'psp' it is written in native CPMD format (this is currently an experimental feature); otherwise it is written in the old "NC" format if pseudotype=1, or in the old RRKJ format if pseudotype=2 or 3 (no default, must be specified). File containing data needed for GIPAW reconstruction of all-electron wavefunctions from PP results. If you want to use additional states to perform the reconstruction, add them at the end of the list of all-electron states. ' ' -1 Angular momentum of the local channel. * lloc=-1 or lloc=-2 pseudizes the all-electron potential if lloc=-2 the original recipe of Troullier-Martins is used (zero first and second derivatives at r=0) * lloc>-1 uses the corresponding channel as local PP NB: if lloc>-1, the corresponding channel must be the last in the list of wavefunctions appearing after the namelist &inputp In the relativistic case, if lloc > 0 both the j=lloc-1/2 and the j=lloc+1/2 wavefunctions must be at the end of the list. Must be specified only if lloc=-1, otherwise the corresponding value of rcut is used. Matching radius (a.u.) for local pseudo-potential (no default). .false. If .true. produce a PP with the nonlinear core correction of Louie, Froyen, and Cohen [PRB 26, 1738 (1982)]. .false. requires nlcc=.true. If .true. pseudizes the core charge with bessel functions. Matching radius (a.u.) for the smoothing of the core charge. If not specified, the matching radius is determined by the condition: rho_core(rcore) = 2*rho_valence(rcore) .false. * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)] * .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)] Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos method with 3 Bessel functions fails, specifying rho0 > 0 may allow to override the problem (using 4 Bessel functions). Typical values are in the order of 0.01-0.02 0.0 If .true. produce a PAW dataset, experimental feature only for pseudotype=3 .false. 'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets. If different from 'AE' the augmentation functions are pseudized before rmatch_augfun. The pseudization options are: * 'PSQ' Use Bessel functions to pseudize Q from the origin to rmatch_augfun. These features are available only for PAW: * 'BESSEL' Use Bessel functions to pseudize the Q. * 'GAUSS' Use 2 Gaussian functions to pseudize the Q. * 'BG' Use original Bloechl's recipe with a single gaussian. Note: if lpaw is true and which_augfun is set to AE real all- electron charge will be used, which will produce extremely hard augmentation. 0.5 a.u. Used only if which_augfun is different from 'AE'. Pseudization radius for the augmentation functions. Presently it has the same value for all L. .false. Used only if which_augfun is 'PSQ'. If .true. the augmentation functions are pseudized from the origin to min(rcut(ns),rcut(ns1)) where ns and ns1 are the two channels for that Q. In this case rmatch_augfun is not used. .false. if .not. lpaw, otherwise .true. Set it to .true. to save all-electron and pseudo wavefunctions used in the pseudo-potential generation in the UPF file. Only works for UPFv2 format. .false. Set it to .true. to generate pseudo-potentials containing the additional info required for reconstruction of all-electron orbitals, used by GIPAW. You will typically need to specify additional projectors beyond those used in the generation of pseudo-potentials. You should also specify 'file_recon'. All projectors used in the reconstruction must be listed BOTH in the test configuration after namelist &test AND in the all-electron configuration (variable 'config', namelist &inputp, Use negative occupancies for projectors on unbound states). The core radii in the test configuration should be the same as in the pseudo-potential generation section and will be used as the radius of reconstruction. Projectors not used to generate the pseudo-potential should have zero occupation number. .false. When generating a PAW dataset, setting this option to .true. will save the core all-electron wavefunctions to the UPF file. The GIPAW reconstruction to be performed using the PAW data and projectors for the valence wavefunctions. In the default case, the GIPAW valence wavefunction and projectors are independent from the PAW ones and must be then specified as explained above in lgipaw_reconstruction. Setting this to .true. always implies lgipaw_reconstruction = .true. Name of the author. 'anonymous' file containing output PP chi functions ' ' file containing output PP beta functions ' ' file containing output PP qvan functions ' ' file containing output screening potential ' ' file containing output total and core charge ' ' file with the all-electron wfc for generation ' ' file with the norm-conserving wfc for generation ' ' file with the ultra-soft wfc for generation ' ' number of wavefunctions to be pseudized Wavefunction label (same as in the all-electron configuration). Principal quantum number (referred to the PSEUDOPOTENTIAL case; nns=1 for lowest s, nns=2 for lowest p, and so on). Angular momentum quantum number. Occupation number (same as in the all-electron configuration). Energy (Ry) used to pseudize the corresponding state. If 0.d0, use the one-electron energy of the all-electron state. Do not use 0.d0 for unbound states! Matching radius (a.u.) for norm conserving PP. Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3. The total angular momentum (0.0 is allowed for complete shells).
* if lloc>-1 the state with lls=lloc must be the last * if lloc>0 in the relativistic case, both states with jjs=lloc-1/2 and jjs=lloc+1/2 must be the last two
the number of configurations to be tested. For iswitch = 4 nconf=2 1 ignored if iswitch=3 File containing the PP. * If the file name contains ".upf" or ".UPF", the file is assumed to be in UPF format; * else if the file name contains ".rrkj3" or ".RRKJ3", the old RRKJ format is first tried; * otherwise, the old NC format is read. IMPORTANT: in the latter case, all calculations are done using the SEMILOCAL form, not the separable nonlocal form. Use the UPF format if you want to test the separable form! ' ' Parameters (Ry) used for test with a basis set of spherical Bessel functions j_l(qr) . The hamiltonian at fixed scf potential is diagonalized for various values of ecut: ecutmin, ecutmin+decut, ecutmin+2*decut ... up to ecutmax. This yields an indication of convergence with the corresponding plane-wave cutoff in solids, and shows in an unambiguous way if there are "ghost" states decut=5.0 Ry; ecutmin=ecutmax=0Ry specify ecutmin and ecutmax if you want to perform this test Radius of the box used with spherical Bessel functions. 30 a.u. A string containing the test valence electronic configuration nc, nc=1,nconf. Same syntax as for "config". If configts(i) is not set, the electron configuration is read from the cards following the namelist. 1 lsd 0 or 1. It is the value of lsd used in the i-th test. Allows to make simultaneously spin-polarized and spin-unpolarized tests. .false. If .true. only the core wavefunctions of the first configuration are calculated. The eigenvalues, orbitals and energies of the other configurations are calculated with the core of the first configuration. The first configuration must be spin-unpolarized. Cutoff distance (CUT) for the inclusion of LDA-1/2 potential. Needed (mandatory) only if iswitch = 4 -1.0 number of wavefunctions nls nns lls ocs not used not used not used spin index (1 or 2, used in lsda case)
total angular momentum of the state
For PP generation you do not need to specify namelist &test, UNLESS: 1. you want to use a different configuration for unscreening wrt the one used to generate the PP. This is useful for PP with semicore states: use semicore states ONLY to produce the PP, use semicore AND valence states (if occupied) to make the unscreening 2. you want to specify some more states for PAW style reconstruction of all-electron orbitals from pseudo-orbitals * file_tests "prefix".test results of transferability test for each testing configuration N: * file_wavefunctions "prefix"N.wfc all-electron KS orbitals * file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals if lsd=1: * file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals * file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals if rel=2 and lsmall=.true.: * file_wavefunctions "prefix".wfc.small all-electron KS small component if parameters for logarithmic derivatives are specified: * file_logder "prefix"Nps.dlog all-electron logarithmic derivatives * file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives "N" is not present if there is just one testing configuration. * The Hartree results in Phys. Rev. 59, 299 (1940) or in Phys. Rev. 59, 306 (1940) can be reproduced with: rel=0, isic=1, dft='NOX-NOC' * The Herman-Skillman tables can be reproduced with: rel=0, isic=0, latt=1, dft='SL1-NOC' * Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be reproduced with: rel=2, isic=0, latt=1, dft='SL1-NOC' * Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with: rel=2, isic=1, latt=0, dft='NOX-NOC' * The revised PBE described in PRL 80, 890 (1998) can be obtained with: isic=0 latt=0 dft='SLA-PW-RPB-PBC' or 'dft='revPBE' * The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001) can be reproduced with: isic=0 latt=0 cau_fact=137.0359895 dft='sla-vwn' for the LDA case dft='PBE' for the PBE case * The NIST results in PRA 55, 191 (1997): LDA: rel=0 dft='sla-vwn' LSD: rel=0 lsd=1 dft='sla-vwn' RLDA rel=2 rel_dist='average' dft='rxc-vwn' ScRLDA: rel=1 dft='rxc-vwn'
atomic/Doc/INPUT_LD1.html0000644000077300007730000033636112341333045015566 0ustar giannozzgiannozz

Input File Description

Program: ld1.x / / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUT

title | zed | atom | xmin | dx | rmax | beta | tr2 | iswitch | nld | rlderiv | eminld | emaxld | deld | rpwe | rel | lsmall | max_out_wfc | noscf | lsd | dft | latt | isic | rytoev_fact | cau_fact | vdw | prefix | verbosity | file_charge | config | relpert | rel_dist | write_coulomb

AllElectronCards

nwf | nl | n | l | oc | isw | jj

&INPUTP

zval | pseudotype | file_pseudopw | file_recon | lloc | rcloc | nlcc | new_core_ps | rcore | tm | rho0 | lpaw | which_augfun | rmatch_augfun | rmatch_augfun_nc | lsave_wfc | lgipaw_reconstruction | use_paw_as_gipaw | author | file_chi | file_beta | file_qvan | file_screen | file_core | file_wfcaegen | file_wfcncgen | file_wfcusgen

PseudoPotentialGenerationCards

nwfs | nls | nns | lls | ocs | ener | rcut | rcutus | jjs |

&TEST

nconf | file_pseudo | ecutmin | ecutmax | decut | rm | configts | lsdts | frozen_core | rcutv

PseudoPotentialTestCards

nwfts | elts | nnts | llts | octs | enerts | rcutts | rcutusts | iswts | jjts |

Notes

Output files written
Recipes to reproduce old all-electron atomic results with the ld1 program

INTRODUCTION

Input data cards for ld1.x program:

Always present:
  1   namelist &input
  1.1 optional cards for all-electron calculations

Needed for PP generation:
  2   namelist &inputp
  2.1 additional cards for PP generation

Needed for pseudo-potential (PP) test. optional for PP generation:
  3   namelist &test
  3.1 optional cards for PP test

Namelist: INPUT

This namelist is always needed !

title CHARACTER
Status: OPTIONAL 
 A string describing the job.
Either:

zed REAL
See: atom 
The nuclear charge (1 < zed < 100).

IMPORTANT:
Specify either zed OR atom, not both!
Or:

atom CHARACTER
See: zed 
Atomic symbol: atom='H', 'He', 'Be', etc.

IMPORTANT:
Specify either atom OR zed, not both!
Radial grid parameters:

xmin REAL
Default: -7.0 if iswitch>1 or rel=0, -8.0 otherwise
See: dx 
 Radial grid parameter.
dx REAL
Default: 0.0125 if iswitch>1, 0.008 otherwise 
Radial grid parameter.

The radial grid is: r(i+1) = exp(xmin+i*dx)/zed  a.u.
rmax REAL
Default: 100.0 a.u. 
 Outermost grid point.
beta REAL
Default: 0.2 
 parameter for potential mixing
tr2 REAL
Default: 1e-14 
 convergence threshold for scf
iswitch INTEGER
Default: 1 
1    all-electron calculation
2    PP test calculation
3    PP generation
4    LDA-1/2 correction, needs a previously generated PP file
Parameters for logarithmic derivatives:

nld INTEGER 
 the number of logarithmic derivatives to be calculated
rlderiv REAL 
 radius (a.u.) at which logarithmic derivatives are calculated
eminld, emaxld REAL 
Energy range (min, max energy, in Ry) at which
logarithmic derivatives are calculated.
deld REAL 
Delta e (Ry) of energy for logarithmic derivatives.
rpwe REAL
Default: rlderiv 
 radius (a.u.) at which partial wave expansions are calculated
            
If the above parameters are not specified, logarithmic
derivatives and partial wave expansions are not calculated.
rel INTEGER
Default: 0 for Z <= 18; 1 for Z > 18 
0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
lsmall LOGICAL
Default: .false. 
if .true. writes on files the small component
max_out_wfc INTEGER
Default: 7 
Maximum number of atomic wavefunctions written in the output
file.
noscf LOGICAL
Default: .false. 
if .true. the charge is not computed. The occupations are
not used and the eigenvalues and eigenfunctions are those
of a hydrogen-like atom.
lsd INTEGER
Default: 0 
0 ... non spin polarized calculation
1 ... spin-polarized calculation

BEWARE:
not allowed if iswitch=3 (PP generation) or with full
relativistic calculation
dft CHARACTER 
Exchange-correlation functional.

Examples:
'PZ'    Perdew and Zunger formula for LDA
'PW91'  Perdew and Wang GGA
'BP'    Becke and Perdew GGA
'PBE'   Perdew, Becke and Ernzerhof GGA
'BLYP'  ...

For the complete list, see module "functionals" in ../flib/
The default is 'PZ' for all-electron calculations,
it is read from the PP file in a PP calculation.
latt INTEGER
Default: 0 
0 ... no Latter correction
1 ... apply Latter correction
isic INTEGER
Default: 0
Status: only for all-electron calculation 
0 ... no Self-interaction correction
1 ... apply Self-interaction correction
rytoev_fact REAL
Default: as specified in file Modules/constants.f90 
Factor used to convert Ry into eV.
cau_fact REAL
Default: as specified in file Modules/constants.f90 
Speed of light in a.u..

(Be careful the default value is always used in the
 relativistic exchange.)
vdw LOGICAL
Default: .false.
Status: Gradient-corrected DFT not yet implemented. 
If .true., the frequency dependent polarizability and van der
Waals coefficient C6 will be computed in Thomas-Fermi and
von Weizsaecker approximation(only for closed-shell ions).
prefix CHARACTER
Default: 'ld1' 
Prefix for file names - only for output file names
containing the orbitals, logarithmic derivatives, tests
See below for file names and the content of the file.
verbosity CHARACTER
Default: 'low' 
'low' or 'high'

if 'high' with iswitch=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
file_charge CHARACTER
Default: ' ' 
Name of the file where the code writes the all-electron
total charge. No charge is written if file_charge=' '.
config CHARACTER
Default: ' ' 
A string with the electronic configuration.

Example:
  '[Ar] 3d10 4s2 4p2.5'

* If lsd=1, spin-up and spin-down state may appear twice
  with the respective occupancy: 3p4 3p2 = 4 up,
  2 down. Otherwise, the Hund's rule is assumed.

* If rel=2, states with jj=l-1/2 are filled first.
  If a state appears twice, the first one has jj=l-1/2,
  the second one jj=l+1/2 (except S states)
  (Use rel_dist if you want to average the electrons
  over all available states.)

* If config='default' the code uses zed to set the ground
  state electronic configuration for the atom.

Negative occupancies are used to flag unbound states;
they are not actually used.
relpert LOGICAL
Default: .false. 
If .true. the relativistic corrections to the non-relativistic
Kohn-Sham energy levels (rel=0 .and. lsd=0) are computed using
first-order perturbation theory in all-electron calculations.
The corrections consist of the following terms:
   E_vel: velocity (p^4) correction
   E_Dar: Darwin term
   E_S-O: spin-orbit coupling
The spin-orbit term vanishes for s-electron states and gives
rise to a splitting of (2*l+1)*E_S-O for the other states.
The separate contributions are printed only if verbosity='high'.

Formulas and notation are based on the Herman-Skillman book:
F. Herman and S. Skillman, "Atomic Structure Calculations",
Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
rel_dist CHARACTER
Default: 'energy' 
'energy' or 'average'

* if 'energy' the relativistic l-1/2 states are filled first.

* if 'average' the electrons are uniformly distributed
  among all the states with the given l.
write_coulomb LOGICAL
Default: .false. 
If .true., a fake pseudo-potential file with name X.UPF,
where X is the atomic symbol, is written. It contains
the radial grid and the wavefunctions as specified in input,
plus the info needed to build the Coulomb potential
for an all-electron calculation - for testing only.

Card: AllElectronCards

If config is empty the electronic configuration is read from the following cards:

IF rel < 2 :

Syntax:

nwf  
 nl(1)   n(1)   l(1)   oc(1)   isw(1) 
 nl(2)   n(2)   l(2)   oc(2)   isw(2) 
 . . .
 nl(nwf)   n(nwf)   l(nwf)   oc(nwf)   isw(nwf) 
ELSEIF rel = 2 :

Syntax:

nwf  
 nl(1)    n(1)    l(1)    oc(1)    jj(1) 
 nl(2)    n(2)    l(2)    oc(2)    jj(2) 
 . . .
 nl(nwf)    n(nwf)    l(nwf)    oc(nwf)    jj(nwf) 

Description of items:






nwf
INTEGER



number of wavefunctions
                     







nl
CHARACTER



 wavefunction label (e.g. 1s, 2s, etc.)
                        








n
INTEGER



 principal quantum number
                        








l
INTEGER



 angular quantum number
                        








oc
REAL



 occupation number
                        








isw
INTEGER



 the spin index (1-2) used only in the lsda case
                        








jj
REAL



The total angular momentum (0.0 is allowed for complete
shells: the codes fills 2l states with jj=l-1/2,
2l+2 with jj=l+1/2).
                        












   


 Namelist: INPUTP



      



zval
REAL




Default:
 (calculated)
         



Valence charge.

zval is automatically calculated from available data.
If the value of zval is provided in input, it will be
checked versus the calculated value. The only case in
which you need to explicitly provide the value of zval
for noninteger zval (i.e. half core-hole pseudo-potentials).
         




      



pseudotype
INTEGER



1 ... norm-conserving, single-projector PP
      IMPORTANT: if pseudotype=1 all calculations are done
      using the SEMILOCAL form, not the separable nonlocal form

2 ... norm-conserving PP in separable form (obsolescent)
      All calculations are done using SEPARABLE non-local form
      IMPORTANT: multiple projectors allowed but not properly
      implemented, use only if you know what you are doing

3 ... ultrasoft PP or PAW
         




      



file_pseudopw
CHARACTER




Status:
 REQUIRED
         



File where the generated PP is written.

* if the file name ends with "upf" or "UPF",
or in any case for spin-orbit PP (rel=2),
the file is written in UPF format;

* if the file name ends with 'psp' it is
written in native CPMD format (this is currently
an experimental feature); otherwise it is written
in the old "NC" format if pseudotype=1, or
in the old RRKJ format if pseudotype=2 or 3
(no default, must be specified).
         




      



file_recon
CHARACTER




Default:
 ' '
         



File containing data needed for GIPAW reconstruction
of all-electron wavefunctions from PP results.
If you want to use additional states to perform the
reconstruction, add them at the end of the list
of all-electron states.
         




      



lloc
INTEGER




Default:
 -1
         



Angular momentum of the local channel.

* lloc=-1 or lloc=-2 pseudizes the all-electron potential
  if lloc=-2 the original recipe of Troullier-Martins
  is used (zero first and second derivatives at r=0)
* lloc>-1 uses the corresponding channel as local PP

NB: if lloc>-1, the corresponding channel must be the last in the
list of wavefunctions appearing after the namelist &inputp
In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
the j=lloc+1/2 wavefunctions must be at the end of the list.
         




      



rcloc
REAL




Status:

Must be specified only if lloc=-1, otherwise the
corresponding value of rcut is used.
         



Matching radius (a.u.) for local pseudo-potential (no default).
         




      



nlcc
LOGICAL




Default:
 .false.
         



If .true. produce a PP with the nonlinear core
correction of Louie, Froyen, and Cohen
[PRB 26, 1738 (1982)].
         




      



new_core_ps
LOGICAL




Default:
 .false.
         




Status:
 requires nlcc=.true.
         



If .true. pseudizes the core charge with bessel functions.
         




      



rcore
REAL



Matching radius (a.u.) for the smoothing of the core charge.
If not specified, the matching radius is determined
by the condition:  rho_core(rcore) = 2*rho_valence(rcore)
         




      



tm
LOGICAL




Default:
 .false.
         



* .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]

* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization
  [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]
         




      



rho0
REAL




Default:
 0.0
         



Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
method with 3 Bessel functions fails, specifying rho0 > 0
may allow to override the problem (using 4 Bessel functions).
Typical values are in the order of 0.01-0.02
         




      



lpaw
LOGICAL




Default:
 .false.
         



If .true. produce a PAW dataset, experimental feature
only for pseudotype=3
         




      

         



which_augfun
CHARACTER




Default:

'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets.
            



If different from 'AE' the augmentation functions are pseudized
before rmatch_augfun. The pseudization options are:

* 'PSQ'        Use Bessel functions to pseudize Q
               from the origin to rmatch_augfun.

These features are available only for PAW:

* 'BESSEL'     Use Bessel functions to pseudize the Q.
* 'GAUSS'      Use 2 Gaussian functions to pseudize the Q.
* 'BG'         Use original Bloechl's recipe with a single gaussian.

Note: if lpaw is true and which_augfun is set to AE real all-
electron charge will be used, which will produce extremely
hard augmentation.
            




         



rmatch_augfun
REAL




Default:
 0.5 a.u.
            




Status:
 Used only if which_augfun is different from 'AE'.
            



Pseudization radius for the augmentation functions. Presently
it has the same value for all L.
            




         



rmatch_augfun_nc
REAL




Default:
 .false.
            




Status:
 Used only if which_augfun is 'PSQ'.
            



If .true. the augmentation functions are pseudized
from the origin to min(rcut(ns),rcut(ns1)) where ns
and ns1 are the two channels for that Q. In this case
rmatch_augfun is not used.
            




      

      



lsave_wfc
LOGICAL




Default:
 .false. if .not. lpaw, otherwise .true.
         



Set it to .true. to save all-electron and pseudo wavefunctions
used in the pseudo-potential generation in the UPF file. Only
works for UPFv2 format.
         




      



lgipaw_reconstruction
LOGICAL




Default:
 .false.
         



Set it to .true. to generate pseudo-potentials containing the
additional info required for reconstruction of all-electron
orbitals, used by GIPAW. You will typically need to specify
additional projectors beyond those used in the generation of
pseudo-potentials. You should also specify 'file_recon'.

All projectors used in the reconstruction must be listed BOTH
in the test configuration after namelist &test AND in the
all-electron configuration (variable 'config', namelist &inputp,
Use negative occupancies for projectors on unbound states). The
core radii in the test configuration should be the same as in
the pseudo-potential generation section and will be used as the
radius of reconstruction. Projectors not used to generate the
pseudo-potential should have zero occupation number.
         




      



use_paw_as_gipaw
LOGICAL




Default:
 .false.
         



When generating a PAW dataset, setting this option to .true. will
save the core all-electron wavefunctions to the UPF file.
The GIPAW reconstruction to be performed using the PAW data and
projectors for the valence wavefunctions.

In the default case, the GIPAW valence wavefunction and projectors
are independent from the PAW ones and must be then specified as
explained above in lgipaw_reconstruction.

Setting this to .true. always implies lgipaw_reconstruction = .true.
         




      



author
CHARACTER




Default:
 'anonymous'
         



 Name of the author.
         




      



file_chi
CHARACTER




Default:
 ' '
         



 file containing output PP chi functions
         




      



file_beta
CHARACTER




Default:
 ' '
         



 file containing output PP beta functions
         




      



file_qvan
CHARACTER




Default:
 ' '
         



 file containing output PP qvan functions
         




      



file_screen
CHARACTER




Default:
 ' '
         



 file containing output screening potential
         




      



file_core
CHARACTER




Default:
 ' '
         



 file containing output total and core charge
         




      



file_wfcaegen
CHARACTER




Default:
 ' '
         



 file with the all-electron wfc for generation
         




      



file_wfcncgen
CHARACTER




Default:
 ' '
         



 file with the norm-conserving wfc for generation
         




      



file_wfcusgen
CHARACTER




Default:
 ' '
         



 file with the ultra-soft wfc for generation
         




   



   


 
	    Card: PseudoPotentialGenerationCards 





IF rel=0  OR  rel=2 : 

            
Syntax:



nwfs  



 nls(1) 
 nns(1) 
 lls(1) 
 ocs(1) 
 ener(1) 
 rcut(1) 
 rcutus(1) 
 jjs(1) 




 nls(2) 
 nns(2) 
 lls(2) 
 ocs(2) 
 ener(2) 
 rcut(2) 
 rcutus(2) 
 jjs(2) 



 . . .



 nls(nwfs) 
 nns(nwfs) 
 lls(nwfs) 
 ocs(nwfs) 
 ener(nwfs) 
 rcut(nwfs) 
 rcutus(nwfs) 
 jjs(nwfs) 






            
* if lloc>-1 the state with lls=lloc must be the last

* if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
  and jjs=lloc+1/2 must be the last two
            

         

ELSE 

            
Syntax:



nwfs  



 nls(1)
	 
 nns(1)
	 
 lls(1)
	 
 ocs(1)
	 
 ener(1)
	 
 rcut(1)
	 
 rcutus(1)
	 




 nls(2)
	 
 nns(2)
	 
 lls(2)
	 
 ocs(2)
	 
 ener(2)
	 
 rcut(2)
	 
 rcutus(2)
	 



 . . .



 nls(nwfs)
	 
 nns(nwfs)
	 
 lls(nwfs)
	 
 ocs(nwfs)
	 
 ener(nwfs)
	 
 rcut(nwfs)
	 
 rcutus(nwfs)
	 






         






Description of items:









nwfs
INTEGER



 number of wavefunctions to be pseudized
                     







nls
CHARACTER



Wavefunction label (same as in the all-electron configuration).
                        








nns
INTEGER



Principal quantum number (referred to the PSEUDOPOTENTIAL case;
nns=1 for lowest s, nns=2 for lowest p, and so on).
                        








lls
INTEGER



 Angular momentum quantum number.
                        








ocs
REAL



 Occupation number  (same as in the all-electron configuration).
                        








ener
REAL



Energy (Ry) used to pseudize the corresponding state.
If 0.d0, use the one-electron energy of the all-electron state.
Do not use 0.d0 for unbound states!
                        








rcut
REAL



 Matching radius (a.u.) for norm conserving PP.
                        








rcutus
REAL



 Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3.
                        








jjs
REAL



 The total angular momentum (0.0 is allowed for complete shells).
                        












   


 Namelist: TEST



       needed only if iswitch=2 or iswitch=4, optional if iswitch=3
      

      



nconf
INTEGER




Default:
 1
         



 the number of configurations to be tested. For iswitch = 4 nconf=2
         




      



file_pseudo
CHARACTER




Default:
 ' '
         




Status:
 ignored if iswitch=3
         



File containing the PP.

* If the file name contains  ".upf" or ".UPF",
the file is assumed to be in UPF format;

* else if the file name contains ".rrkj3" or ".RRKJ3",
the old RRKJ format is first tried;

* otherwise, the old NC format is read.

IMPORTANT: in the latter case, all calculations are done
using the SEMILOCAL form, not the separable nonlocal form.
Use the UPF format if you want to test the separable form!
         




      




ecutmin, ecutmax, decut

REAL




Default:

decut=5.0 Ry; ecutmin=ecutmax=0Ry
         




Status:
 specify ecutmin and ecutmax if you want to perform this test
         



Parameters (Ry) used for test with a basis set of spherical
Bessel functions j_l(qr) . The hamiltonian at fixed scf
potential is diagonalized for various values of ecut:
ecutmin, ecutmin+decut, ecutmin+2*decut ... up to ecutmax.
This yields an indication of convergence with the
corresponding plane-wave cutoff in solids, and shows
in an unambiguous way if there are "ghost" states
         




      



rm
REAL




Default:
 30 a.u.
         



 Radius of the box used with spherical Bessel functions.
         




      



configts(i), i=1,nconf
CHARACTER



A string containing the test valence electronic
configuration nc, nc=1,nconf. Same syntax as for "config".
If configts(i) is not set, the electron configuration
is read from the cards following the namelist.
         




      



lsdts(i), i=1,nconf
INTEGER




Default:
 1
         




See:
 lsd
         



0 or 1. It is the value of lsd used in the i-th test.
Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
         




      



frozen_core
LOGICAL




Default:
 .false.
         



If .true. only the core wavefunctions of the first
configuration are calculated. The eigenvalues, orbitals
and energies of the other configurations are calculated
with the core of the first configuration.
The first configuration must be spin-unpolarized.
         




      



rcutv
REAL




Default:
 -1.0
         



Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
                  Needed (mandatory) only if iswitch = 4
         




   



   


 
	    Card: PseudoPotentialTestCards 





 IMPORTANT: this card has to be specified for each missing configts(i)
      



IF lsd=1 : 

            
Syntax:



nwfts  



 elts(1) 
 nnts(1) 
 llts(1) 
 octs(1) 
 enerts(1) 
 rcutts(1) 
 rcutusts(1) 
 iswts(1) 




 elts(2) 
 nnts(2) 
 llts(2) 
 octs(2) 
 enerts(2) 
 rcutts(2) 
 rcutusts(2) 
 iswts(2) 



 . . .



 elts(nwfts) 
 nnts(nwfts) 
 llts(nwfts) 
 octs(nwfts) 
 enerts(nwfts) 
 rcutts(nwfts) 
 rcutusts(nwfts) 
 iswts(nwfts) 






         

ELSEIF rel=2 : 

            
Syntax:



nwfts  



 elts(1)
	 
 nnts(1)
	 
 llts(1)
	 
 octs(1)
	 
 enerts(1)
	 
 rcutts(1)
	 
 rcutusts(1)
	 
 jjts(1) 




 elts(2)
	 
 nnts(2)
	 
 llts(2)
	 
 octs(2)
	 
 enerts(2)
	 
 rcutts(2)
	 
 rcutusts(2)
	 
 jjts(2) 



 . . .



 elts(nwfts)
	 
 nnts(nwfts)
	 
 llts(nwfts)
	 
 octs(nwfts)
	 
 enerts(nwfts)
	 
 rcutts(nwfts)
	 
 rcutusts(nwfts)
	 
 jjts(nwfts) 






         

ELSE 

            
Syntax:



nwfts  



 elts(1)
	 
 nnts(1)
	 
 llts(1)
	 
 octs(1)
	 
 enerts(1)
	 
 rcutts(1)
	 
 rcutusts(1)
	 




 elts(2)
	 
 nnts(2)
	 
 llts(2)
	 
 octs(2)
	 
 enerts(2)
	 
 rcutts(2)
	 
 rcutusts(2)
	 



 . . .



 elts(nwfts)
	 
 nnts(nwfts)
	 
 llts(nwfts)
	 
 octs(nwfts)
	 
 enerts(nwfts)
	 
 rcutts(nwfts)
	 
 rcutusts(nwfts)
	 






         








Description of items:









nwfts
INTEGER



 number of wavefunctions
                     







elts
CHARACTER




See:
 nls
                        









nnts
INTEGER




See:
 nns
                        









llts
INTEGER




See:
 lls
                        









octs
REAL




See:
 ocs
                        









enerts
REAL




Status:
 not used
                        









rcutts
REAL




Status:
 not used
                        









rcutusts
REAL




Status:
 not used
                        









iswts
INTEGER



 spin index (1 or 2, used in lsda case)
                        








jjts
REAL



 total angular momentum of the state
                        












   


Notes

      
For PP generation you do not need to specify namelist &test, UNLESS:

1. you want to use a different configuration for unscreening wrt the
one used to generate the PP. This is useful for PP with semicore
states: use semicore states ONLY to produce the PP, use semicore
AND valence states (if occupied) to make the unscreening

2. you want to specify some more states for PAW style reconstruction of
all-electron orbitals from pseudo-orbitals
      

      


Output files written

         
* file_tests            "prefix".test    results of transferability test

for each testing configuration N:

* file_wavefunctions    "prefix"N.wfc     all-electron KS orbitals
* file_wavefunctionsps  "prefix"Nps.wfc   pseudo KS orbitals

if lsd=1:

* file_wavefunctions    "prefix"N.wfc.up  all-electron KS up orbitals
* file_wavefunctions    "prefix"N.wfc.dw  all-electron KS down orbitals

if rel=2 and lsmall=.true.:

* file_wavefunctions    "prefix".wfc.small  all-electron KS small component

if parameters for logarithmic derivatives are specified:

* file_logder           "prefix"Nps.dlog  all-electron logarithmic derivatives
* file_logderps         "prefix"Nps.dlog  pseudo logarithmic derivatives

"N" is not present if there is just one testing configuration.
         

      

      


Recipes to reproduce old all-electron atomic results with the ld1 program

         
* The Hartree results in Phys. Rev. 59, 299 (1940) or in
  Phys. Rev. 59, 306 (1940) can be reproduced with:

    rel=0,
    isic=1,
    dft='NOX-NOC'

* The Herman-Skillman tables can be reproduced with:

    rel=0,
    isic=0,
    latt=1,
    dft='SL1-NOC'

* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
reproduced with:

    rel=2,
    isic=0,
    latt=1,
    dft='SL1-NOC'

* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:

    rel=2,
    isic=1,
    latt=0,
    dft='NOX-NOC'

* The revised PBE described in PRL 80, 890 (1998) can be obtained with:

    isic=0
    latt=0
    dft='SLA-PW-RPB-PBC' or 'dft='revPBE'

* The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001)
can be reproduced with:

    isic=0
    latt=0
    cau_fact=137.0359895
    dft='sla-vwn' for the LDA case
    dft='PBE'     for the PBE case

* The NIST results in PRA 55, 191 (1997):

    LDA:
        rel=0
        dft='sla-vwn'

    LSD:
        rel=0
        lsd=1
        dft='sla-vwn'

    RLDA
        rel=2
        rel_dist='average'
        dft='rxc-vwn'

    ScRLDA:
        rel=1
        dft='rxc-vwn'
         

      

   







	    This file has been created by helpdoc utility.
	  



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atomic/Doc/input_xx.xsl0000777000077300007730000000000012341333044022677 2../../dev-tools/input_xx.xslustar  giannozzgiannozzatomic/Doc/INPUT_LD1.def0000644000077300007730000006500612341332535015356 0ustar  giannozzgiannozzinput_description -distribution {Quantum Espresso} -program ld1.x {

    toc {}

    intro {
	Input data cards for ld1.x program:

	Always present:
	  1   namelist &input
	  1.1 optional cards for all-electron calculations

	Needed for PP generation:
	  2   namelist &inputp
	  2.1 additional cards for PP generation

	Needed for pseudo-potential (PP) test. optional for PP generation:
	  3   namelist &test
	  3.1 optional cards for PP test	  
    }

    namelist INPUT {

	label { This namelist is always needed ! }

	var title  -type CHARACTER {
	    info { A string describing the job. }
	    status { OPTIONAL }
	}

	group {
	    label { Either: }

	    var zed  -type REAL {
		see { atom }
		info { 
		    The nuclear charge (1 < zed < 100). 
		    
		    IMPORTANT:
		    Specify either zed OR atom, not both!
		}
	    }

	    label { Or: }

	    var atom  -type CHARACTER { 
		see { zed }
		info {
		    Atomic symbol: atom='H', 'He', 'Be', etc.
		    
		    IMPORTANT:
		    Specify either atom OR zed, not both!
		}
	    }
	}

	group {
	    label { Radial grid parameters: }
	    
	    var xmin  -type REAL { 
		see { dx }
		default {
		    -7.0 if iswitch>1 or rel=0,
		    -8.0 otherwise
		}
		info { Radial grid parameter. }
	    }
	    
	    var dx -type REAL {
		info { 
		    Radial grid parameter.
		    
		    The radial grid is: r(i+1) = exp(xmin+i*dx)/zed  a.u.
		}
		default { 
		    0.0125 if iswitch>1,
		    0.008 otherwise
		}
	    }

	    var rmax -type REAL { 
		info { Outermost grid point. }
		default { 100.0 a.u. }
	    }
	}

	var beta  -type REAL { 
	    info { parameter for potential mixing }
	    default { 0.2 }
	}
	var tr2  -type REAL {
	    info { convergence threshold for scf }
	    default { 1e-14 }
	}
	
	var iswitch  -type INTEGER {
	    info { 
		1    all-electron calculation
                2    PP test calculation
                3    PP generation
                4    LDA-1/2 correction, needs a previously generated PP file 
	    } 
	    default { 1 }
	}

	group {
	    label { Parameters for logarithmic derivatives: }

	    var nld  -type INTEGER {
		info { the number of logarithmic derivatives to be calculated }
	    }
	    
	    var rlderiv -type REAL { 
		info { radius (a.u.) at which logarithmic derivatives are calculated }
	    }
	    
	    vargroup -type REAL {
		var eminld
		var emaxld 
		info { 
		    Energy range (min, max energy, in Ry) at which
		    logarithmic derivatives are calculated.
		}
	    }
	    
	    var deld  -type REAL {  
		info { 
		    Delta e (Ry) of energy for logarithmic derivatives.
		}
	    }

	    var rpwe -type REAL { 
		info { radius (a.u.) at which partial wave expansions are calculated }
		default { rlderiv }
	    }

	    message {
		If the above parameters are not specified, logarithmic
		derivatives and partial wave expansions are not calculated.
	    }
	}

	var rel  -type INTEGER {
	    info {  
		0 ... non relativistic calculation     
		1 ... scalar relativistic calculation  
		2 ... full relativistic calculation with spin-orbit
	    }
	    default {
		0 for Z <= 18;
		1 for Z >  18
	    }
	}

	var lsmall  -type LOGICAL {
	    default { .false. }
	    info {
		if .true. writes on files the small component
	    }
	}

	var max_out_wfc  -type INTEGER  {
	    default { 7 }
	    info {
		Maximum number of atomic wavefunctions written in the output
                file.
	    }
	}

	var noscf  -type LOGICAL {
	    default { .false. }
	    info {
		if .true. the charge is not computed. The occupations are
                not used and the eigenvalues and eigenfunctions are those 
                of a hydrogen-like atom.
	    }
	}

	var lsd  -type INTEGER { 
	    info { 
		0 ... non spin polarized calculation
		1 ... spin-polarized calculation   

		BEWARE:
		not allowed if iswitch=3 (PP generation) or with full
		relativistic calculation
	    }
	    default { 0 }
	}
	
	var dft  -type CHARACTER {
	    info { 
		Exchange-correlation functional. 

		Examples:
		'PZ'    Perdew and Zunger formula for LDA
		'PW91'  Perdew and Wang GGA
		'BP'    Becke and Perdew GGA
		'PBE'   Perdew, Becke and Ernzerhof GGA
		'BLYP'  ...

		For the complete list, see module "functionals" in ../flib/
		The default is 'PZ' for all-electron calculations,
		it is read from the PP file in a PP calculation.
	    }

	}
	var latt -type INTEGER { 
	    info { 
		0 ... no Latter correction 
		1 ... apply Latter correction 
	    }
	    default { 0 }		
	}
	
	var isic -type INTEGER {
	    info { 
		0 ... no Self-interaction correction
		1 ... apply Self-interaction correction
	    }
	    default { 0 }
	    status {
		only for all-electron calculation
	    }
	}
	
	var rytoev_fact  -type REAL {
	    default { as specified in file Modules/constants.f90 }
	    info {
		Factor used to convert Ry into eV. 
	    }
	}

	var cau_fact  -type REAL {
	    default { as specified in file Modules/constants.f90 }
	    info {
		Speed of light in a.u..
 
		(Be careful the default value is always used in the 
                 relativistic exchange.)
	    }
	}


	var vdw  -type LOGICAL {
	    default { .false. } 
	    info { 
		If .true., the frequency dependent polarizability and van der
		Waals coefficient C6 will be computed in Thomas-Fermi and 
		von Weizsaecker approximation(only for closed-shell ions).
	    }
	    status {
		Gradient-corrected DFT not yet implemented. 
	    }
	}


	var prefix  -type CHARACTER {
	    default { 'ld1' }
	    info {
		Prefix for file names - only for output file names
		containing the orbitals, logarithmic derivatives, tests
		See below for file names and the content of the file.
	    }
	}

	var verbosity  -type CHARACTER {
	    default { 'low' }
	    info {
		'low' or 'high'

		if 'high' with iswitch=2,3 prints separately core and
		valence contributions to the energies. Print the
		frozen-core energy.
	    }
	}

	var file_charge  -type CHARACTER {
	    default { ' ' }
	    info {
	        Name of the file where the code writes the all-electron 
		total charge. No charge is written if file_charge=' '.
	    }
	}

	var config  -type CHARACTER {
	    default { ' ' }
	    info { 
		A string with the electronic configuration. 

		Example:
                  '[Ar] 3d10 4s2 4p2.5'              
               
		* If lsd=1, spin-up and spin-down state may appear twice
		  with the respective occupancy: 3p4 3p2 = 4 up, 
		  2 down. Otherwise, the Hund's rule is assumed.
               
		* If rel=2, states with jj=l-1/2 are filled first.		
		  If a state appears twice, the first one has jj=l-1/2, 
		  the second one jj=l+1/2 (except S states)                 
		  (Use rel_dist if you want to average the electrons
		  over all available states.)

                * If config='default' the code uses zed to set the ground
                  state electronic configuration for the atom.

		Negative occupancies are used to flag unbound states;
		they are not actually used.
	    }
	}

        var relpert  -type LOGICAL {
            default { .false. }
            info {
                  If .true. the relativistic corrections to the non-relativistic 
                  Kohn-Sham energy levels (rel=0 .and. lsd=0) are computed using 
                  first-order perturbation theory in all-electron calculations.
                  The corrections consist of the following terms:
                     E_vel: velocity (p^4) correction
                     E_Dar: Darwin term
                     E_S-O: spin-orbit coupling
                  The spin-orbit term vanishes for s-electron states and gives 
                  rise to a splitting of (2*l+1)*E_S-O for the other states.
                  The separate contributions are printed only if verbosity='high'.

                  Formulas and notation are based on the Herman-Skillman book:
                  F. Herman and S. Skillman, "Atomic Structure Calculations", 
                  Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
            }
        }
	
	var rel_dist  -type CHARACTER {
	    default { 'energy' }
	    info {
		'energy' or 'average'

		* if 'energy' the relativistic l-1/2 states are filled first.

		* if 'average' the electrons are uniformly distributed 
		  among all the states with the given l.  
	    }
	}
	
	var write_coulomb  -type LOGICAL {
	    default { .false. }
	    info {
		If .true., a fake pseudo-potential file with name X.UPF,
		where X is the atomic symbol, is written. It contains
		the radial grid and the wavefunctions as specified in input,
		plus the info needed to build the Coulomb potential
		for an all-electron calculation - for testing only.
	    }
	}
    }

    card AllElectronCards -nameless 1 {
	label {
	    If config is empty the electronic configuration is read from
	    the following cards:
	}

	choose {
	    when -test "rel < 2" {
		syntax {
		    line {
			var nwf -type INTEGER {
			    info {
				number of wavefunctions
			    }
			}
		    }	    
		    table AE_wfs {
			rows -start 1 -end nwf {
			    col nl -type CHARACTER {
				info { wavefunction label (e.g. 1s, 2s, etc.) }
			    }
			    col n -type INTEGER { info { principal quantum number } }
			    col l -type INTEGER { info { angular quantum number } }
			    col oc -type REAL { info { occupation number } }
			    col isw -type INTEGER { 
				info { the spin index (1-2) used only in the lsda case } 
			    }
			}
		    }
		}
	    }
	    elsewhen -test "rel = 2" {
		syntax {
		    line {
			var nwf
		    }	    
		    table AE_wfs {
			rows -start 1 -end nwf {
			    col nl
			    col n
			    col l
			    col oc
			    col jj -type REAL { 
				info { 
				    The total angular momentum (0.0 is allowed for complete 
				    shells: the codes fills 2l states with jj=l-1/2, 
                                    2l+2 with jj=l+1/2).
				}
			    }
			}
		    }
		}
	    }
	}
    }

    namelist INPUTP {
	var zval  -type REAL {
	    default { (calculated) }
	    info { 
		Valence charge.                                  

		zval is automatically calculated from available data.
		If the value of zval is provided in input, it will be
		checked versus the calculated value. The only case in
		which you need to explicitly provide the value of zval
		for noninteger zval (i.e. half core-hole pseudo-potentials).
	    }
	}
	
	var pseudotype  -type INTEGER {
	    info {
		1 ... norm-conserving, single-projector PP
                      IMPORTANT: if pseudotype=1 all calculations are done
                      using the SEMILOCAL form, not the separable nonlocal form
		
		2 ... norm-conserving PP in separable form (obsolescent)
                      All calculations are done using SEPARABLE non-local form
                      IMPORTANT: multiple projectors allowed but not properly
                      implemented, use only if you know what you are doing

		3 ... ultrasoft PP or PAW
	    }
	}

	var file_pseudopw -type CHARACTER {
	    status { REQUIRED }
	    info { 
		File where the generated PP is written.
		
		* if the file name ends with "upf" or "UPF",
		or in any case for spin-orbit PP (rel=2),
		the file is written in UPF format;

		* if the file name ends with 'psp' it is
		written in native CPMD format (this is currently
		an experimental feature); otherwise it is written
		in the old "NC" format if pseudotype=1, or
		in the old RRKJ format if pseudotype=2 or 3
		(no default, must be specified).
	    }
	}

	var file_recon  -type CHARACTER { 
	    info {  
		File containing data needed for GIPAW reconstruction 
		of all-electron wavefunctions from PP results.
		If you want to use additional states to perform the
		reconstruction, add them at the end of the list
		of all-electron states.
	    } 
	    default { ' ' }
	}

	var lloc  -type INTEGER { 
	    default { -1 }
	    info { 
		Angular momentum of the local channel.

		* lloc=-1 or lloc=-2 pseudizes the all-electron potential
                  if lloc=-2 the original recipe of Troullier-Martins
		  is used (zero first and second derivatives at r=0)
		* lloc>-1 uses the corresponding channel as local PP

		NB: if lloc>-1, the corresponding channel must be the last in the
		list of wavefunctions appearing after the namelist &inputp
		In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
		the j=lloc+1/2 wavefunctions must be at the end of the list.
	    }
	}

	var rcloc  -type REAL { 
	    status {
		Must be specified only if lloc=-1, otherwise the
		corresponding value of rcut is used. 
	    }
	    info { 
		Matching radius (a.u.) for local pseudo-potential (no default).
	    }
	}

	var nlcc  -type LOGICAL { 
	    default { .false. }
	    info {
		If .true. produce a PP with the nonlinear core
		correction of Louie, Froyen, and Cohen
                [PRB 26, 1738 (1982)].
	    }
	}

	var new_core_ps  -type LOGICAL {
	    default { .false. }
	    status { requires nlcc=.true. }
	    info {
		If .true. pseudizes the core charge with bessel functions. 
	    }
	}
		
	var rcore -type REAL {
	    info { 
		Matching radius (a.u.) for the smoothing of the core charge.
		If not specified, the matching radius is determined 
		by the condition:  rho_core(rcore) = 2*rho_valence(rcore)
	    }
	}
	
	var tm  -type LOGICAL {
	    default {  .false. }
	    info { 
		* .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]

		* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization 
		  [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]
	    }
	}

	var rho0  -type REAL { 
	    info { 
		Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
		method with 3 Bessel functions fails, specifying rho0 > 0
		may allow to override the problem (using 4 Bessel functions).
		Typical values are in the order of 0.01-0.02
	    }
	    default { 0.0 }
	}

	var lpaw  -type LOGICAL { 
	    info {
		If .true. produce a PAW dataset, experimental feature
		only for pseudotype=3
	    }
	    default { .false. }
	}

	group {
	    var which_augfun  -type CHARACTER { 
		default { 
		    'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets.
		}
		info {                 
		    If different from 'AE' the augmentation functions are pseudized
		    before rmatch_augfun. The pseudization options are:
		    
		    * 'PSQ'        Use Bessel functions to pseudize Q 
                                   from the origin to rmatch_augfun.
		    
		    These features are available only for PAW: 
		    
		    * 'BESSEL'     Use Bessel functions to pseudize the Q.
		    * 'GAUSS'      Use 2 Gaussian functions to pseudize the Q.
		    * 'BG'         Use original Bloechl's recipe with a single gaussian.

		    Note: if lpaw is true and which_augfun is set to AE real all-
		    electron charge will be used, which will produce extremely
		    hard augmentation.
		}
	    }
	    
	    var rmatch_augfun  -type REAL {
		default { 0.5 a.u. }
		status { Used only if which_augfun is different from 'AE'. }		
		info {
		    Pseudization radius for the augmentation functions. Presently
		    it has the same value for all L.    
		}
	    }
	    var rmatch_augfun_nc  -type REAL {
		default { .false. }
		status { Used only if which_augfun is 'PSQ'. }		
		info {
                  If .true. the augmentation functions are pseudized
                  from the origin to min(rcut(ns),rcut(ns1)) where ns 
                  and ns1 are the two channels for that Q. In this case
                  rmatch_augfun is not used.
		}
	    }
	}

	var lsave_wfc -type LOGICAL {
	    default { .false. if .not. lpaw, otherwise .true. }
	    info {
		Set it to .true. to save all-electron and pseudo wavefunctions
		used in the pseudo-potential generation in the UPF file. Only
		works for UPFv2 format.
	    }
	}

	var lgipaw_reconstruction -type LOGICAL {
	    default { .false. }
	    info {
		Set it to .true. to generate pseudo-potentials containing the
                additional info required for reconstruction of all-electron 
                orbitals, used by GIPAW. You will typically need to specify 
		additional projectors beyond those used in the generation of 
		pseudo-potentials. You should also specify 'file_recon'.

		All projectors used in the reconstruction must be listed BOTH 
		in the test configuration after namelist &test AND in the 
		all-electron configuration (variable 'config', namelist &inputp,
		Use negative occupancies for projectors on unbound states). The 
		core radii in the test configuration should be the same as in
		the pseudo-potential generation section and will be used as the
		radius of reconstruction. Projectors not used to generate the 
		pseudo-potential should have zero occupation number.
	    }
	}


        var use_paw_as_gipaw -type LOGICAL {
            default { .false. }
            info {
               When generating a PAW dataset, setting this option to .true. will
               save the core all-electron wavefunctions to the UPF file.
               The GIPAW reconstruction to be performed using the PAW data and
               projectors for the valence wavefunctions.

               In the default case, the GIPAW valence wavefunction and projectors
               are independent from the PAW ones and must be then specified as 
	       explained above in lgipaw_reconstruction.

               Setting this to .true. always implies lgipaw_reconstruction = .true.
            }
        }

	var author  -type CHARACTER {
	    info { Name of the author. }
            default { 'anonymous' }
	}

	var file_chi  -type CHARACTER {   
	    info {   file containing output PP chi functions }
	    default { ' ' }
	}
	var file_beta  -type CHARACTER {  
	    info {   file containing output PP beta functions }
	    default { ' ' }
	}
	var file_qvan  -type CHARACTER {  
	    info {   file containing output PP qvan functions }
	    default { ' ' }
	}

	var file_screen    -type CHARACTER { 
	    info {   file containing output screening potential }
	    default { ' ' }
	}

	var file_core      -type CHARACTER { 
	    info {   file containing output total and core charge }
	    default { ' ' }
	}

	var file_wfcaegen  -type CHARACTER { 
	    info { file with the all-electron wfc for generation } 
	    default { ' ' }
	}
	var file_wfcncgen  -type CHARACTER { 
	    info { file with the norm-conserving wfc for generation } 
	    default { ' ' }
	}
	var file_wfcusgen  -type CHARACTER { 
	    info { file with the ultra-soft wfc for generation }
	    default { ' ' }
	}
    }

    card PseudoPotentialGenerationCards -nameless 1 {
	choose {
	    when -test "rel=0  OR  rel=2" {
		syntax {
		    line {
			var nwfs -type INTEGER {
			    info { number of wavefunctions to be pseudized }
			}
		    }
		    table PP_wfs {
			rows -start 1 -end nwfs {
			    col nls -type CHARACTER { 
				info { 
				    Wavefunction label (same as in the all-electron configuration). 
				} 
			    }
			    col nns -type INTEGER { 
				info { 
				    Principal quantum number (referred to the PSEUDOPOTENTIAL case;
				    nns=1 for lowest s, nns=2 for lowest p, and so on).
				}
			    }
			    col lls -type INTEGER { info { Angular momentum quantum number. } }
			    col ocs -type REAL { info { Occupation number  (same as in the all-electron configuration). } }
			    col ener -type REAL {
				info {
				    Energy (Ry) used to pseudize the corresponding state.
				    If 0.d0, use the one-electron energy of the all-electron state.
				    Do not use 0.d0 for unbound states!
				}
			    }
			    col rcut -type REAL { info { Matching radius (a.u.) for norm conserving PP. } }
			    col rcutus -type REAL { 
				info { Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3. } 
			    } 
			    col jjs -type REAL { info { The total angular momentum (0.0 is allowed for complete shells). } }
			}
		    }
		}
		message {
		    * if lloc>-1 the state with lls=lloc must be the last
		    
		    * if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
		      and jjs=lloc+1/2 must be the last two
		}
	    }	
	    otherwise {
		syntax {
		    line {
			var nwfs 
		    }
		    table PP_wfs {
			rows -start 1 -end nwfs {
			    col nls
			    col nns
			    col lls
			    col ocs
			    col ener
			    col rcut
			    col rcutus
			}
		    }
		}
	    }
	}
    }

    namelist TEST {
	label { needed only if iswitch=2 or iswitch=4, optional if iswitch=3 }

	var nconf  -type INTEGER { 
	    info {   the number of configurations to be tested. For iswitch = 4 nconf=2 }
	    default { 1 }
	}
	
	var file_pseudo  -type CHARACTER { 
	    status { ignored if iswitch=3 }
	    info { 
		File containing the PP.

		* If the file name contains  ".upf" or ".UPF",
		the file is assumed to be in UPF format; 

		* else if the file name contains ".rrkj3" or ".RRKJ3",
		the old RRKJ format is first tried;

		* otherwise, the old NC format is read.
		
		IMPORTANT: in the latter case, all calculations are done
		using the SEMILOCAL form, not the separable nonlocal form.
		Use the UPF format if you want to test the separable form!
	    }
	    default { ' ' }
	}       
         
	vargroup -type REAL {
	    var ecutmin
	    var ecutmax
	    var decut
	    info {
		Parameters (Ry) used for test with a basis set of spherical		    
		Bessel functions j_l(qr) . The hamiltonian at fixed scf
		potential is diagonalized for various values of ecut:
		ecutmin, ecutmin+decut, ecutmin+2*decut ... up to ecutmax.
		This yields an indication of convergence with the
		corresponding plane-wave cutoff in solids, and shows 
		in an unambiguous way if there are "ghost" states
	    }
	    default { 
		decut=5.0 Ry; ecutmin=ecutmax=0Ry
	    }
	    status { specify ecutmin and ecutmax if you want to perform this test }	    	    
	}

	var rm  -type REAL {
	    info { Radius of the box used with spherical Bessel functions. }
	    default { 30 a.u. }
	}

	dimension configts -start 1 -end nconf -type CHARACTER {
	    info {
		A string containing the test valence electronic
		configuration nc, nc=1,nconf. Same syntax as for "config".
		If configts(i) is not set, the electron configuration 
		is read from the cards following the namelist.
	    }
	}
	
	dimension lsdts -start 1 -end nconf -type INTEGER {
	    default { 1 }
	    see { lsd }
	    info {
		0 or 1. It is the value of lsd used in the i-th test.
		Allows to make simultaneously spin-polarized and 
		spin-unpolarized tests. 
	    }
	}
 
	var frozen_core  -type LOGICAL {
	    default { .false. }
	    info {
		If .true. only the core wavefunctions of the first 
		configuration are calculated. The eigenvalues, orbitals
		and energies of the other configurations are calculated
		with the core of the first configuration.
		The first configuration must be spin-unpolarized.
	    }
	}

	var rcutv  -type REAL {
	    info {   Cutoff distance (CUT) for the inclusion of LDA-1/2 potential. 
                     Needed (mandatory) only if iswitch = 4 }
	    default { -1.0 }
	}

    }
    
    card PseudoPotentialTestCards -nameless 1 {
	label { IMPORTANT: this card has to be specified for each missing configts(i) }

	choose {
	    when -test "lsd=1" {
		syntax {
		    line {
			var nwfts -type INTEGER { info { number of wavefunctions } }
		    }
		    table test_wfs {
			rows -start 1 -end nwfts {
			    col elts -type CHARACTER { see { nls } }
			    col nnts -type INTEGER { see { nns } }
			    col llts -type INTEGER { see { lls } }
			    col octs -type REAL    { see { ocs } }
			    col enerts -type REAL  { status { not used } }
			    col rcutts -type REAL  { status { not used } }
			    col rcutusts -type REAL { status { not used } }
			    col iswts -type INTEGER { info { spin index (1 or 2, used in lsda case) } }
			}
		    }
		}
	    }
	    elsewhen -test "rel=2" {
		syntax {
		    line { var nwfts }
		    table test_wfs {
			rows -start 1 -end nwfts {
			    col elts
			    col nnts
			    col llts
			    col octs
			    col enerts
			    col rcutts
			    col rcutusts
			    col jjts -type REAL { info {  total angular momentum of the state } }
			}
		    }
		}
	    }
	    otherwise {
		syntax {
		    line { var nwfts }
		    table test_wfs {
			rows -start 1 -end nwfts {
			    col elts
			    col nnts
			    col llts
			    col octs
			    col enerts
			    col rcutts
			    col rcutusts
			}
		    }
		}
	    }
	}	
    }

    section -title {Notes} {
	
	text {
	    For PP generation you do not need to specify namelist &test, UNLESS:
	    
	    1. you want to use a different configuration for unscreening wrt the
	    one used to generate the PP. This is useful for PP with semicore
	    states: use semicore states ONLY to produce the PP, use semicore 
	    AND valence states (if occupied) to make the unscreening
	    
	    2. you want to specify some more states for PAW style reconstruction of 
	    all-electron orbitals from pseudo-orbitals
	}

	subsection -title {Output files written} {

	    text {
		* file_tests            "prefix".test    results of transferability test

		for each testing configuration N:

		* file_wavefunctions    "prefix"N.wfc     all-electron KS orbitals
		* file_wavefunctionsps  "prefix"Nps.wfc   pseudo KS orbitals
		
		if lsd=1:

		* file_wavefunctions    "prefix"N.wfc.up  all-electron KS up orbitals
		* file_wavefunctions    "prefix"N.wfc.dw  all-electron KS down orbitals

		if rel=2 and lsmall=.true.:

		* file_wavefunctions    "prefix".wfc.small  all-electron KS small component

		if parameters for logarithmic derivatives are specified:

		* file_logder           "prefix"Nps.dlog  all-electron logarithmic derivatives
		* file_logderps         "prefix"Nps.dlog  pseudo logarithmic derivatives

		"N" is not present if there is just one testing configuration.
	    }

	}
	 
	subsection -title {Recipes to reproduce old all-electron atomic results with the ld1 program} {

	    text {	    
                * The Hartree results in Phys. Rev. 59, 299 (1940) or in
                  Phys. Rev. 59, 306 (1940) can be reproduced with:
        
		    rel=0,
		    isic=1,
		    dft='NOX-NOC'

		* The Herman-Skillman tables can be reproduced with:

		    rel=0,
		    isic=0,
		    latt=1,
		    dft='SL1-NOC'

		* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be 
		reproduced with:

		    rel=2,
		    isic=0,
		    latt=1,
		    dft='SL1-NOC'

		* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:

		    rel=2,
		    isic=1,
		    latt=0,
		    dft='NOX-NOC'

		* The revised PBE described in PRL 80, 890 (1998) can be obtained with:

		    isic=0
		    latt=0
		    dft='SLA-PW-RPB-PBC' or 'dft='revPBE'
		
		* The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001)
		can be reproduced with: 
   
		    isic=0
		    latt=0
		    cau_fact=137.0359895
		    dft='sla-vwn' for the LDA case
		    dft='PBE'     for the PBE case  
		    
		* The NIST results in PRA 55, 191 (1997): 
		    
		    LDA:
		        rel=0
		        dft='sla-vwn'
		    
		    LSD: 
		        rel=0
		        lsd=1
		        dft='sla-vwn'
		    
		    RLDA
		        rel=2
		        rel_dist='average'
		        dft='rxc-vwn'
		    
		    ScRLDA: 
		        rel=1
		        dft='rxc-vwn'
	    }
	}
    }
}

atomic/Doc/pseudo-gen.toc0000644000077300007730000000426512341332702016110 0ustar  giannozzgiannozz\contentsline {section}{\numberline {1}Introduction}{2}
\contentsline {subsection}{\numberline {1.1}Who needs to generate a pseudopotential?}{2}
\contentsline {subsection}{\numberline {1.2}About similar work}{3}
\contentsline {subsection}{\numberline {1.3}Pseudopotential generation, in general}{3}
\contentsline {section}{\numberline {2}Step-by-step Pseudopotential generation}{4}
\contentsline {subsection}{\numberline {2.1}Choosing the generation parameters}{4}
\contentsline {subsubsection}{\numberline {2.1.1}Exchange-correlation functional}{4}
\contentsline {subsubsection}{\numberline {2.1.2}Valence-core partition}{5}
\contentsline {subsubsection}{\numberline {2.1.3}Electronic reference configuration}{5}
\contentsline {subsubsection}{\numberline {2.1.4}Nonlinear core correction}{7}
\contentsline {subsection}{\numberline {2.2}Type of pseudization}{7}
\contentsline {subsubsection}{\numberline {2.2.1}Pseudization energies}{8}
\contentsline {subsubsection}{\numberline {2.2.2}Pseudization radii}{8}
\contentsline {subsubsection}{\numberline {2.2.3}Choosing the local potential}{9}
\contentsline {subsection}{\numberline {2.3}Generating the pseudopotential}{10}
\contentsline {subsection}{\numberline {2.4}Checking for transferability}{10}
\contentsline {section}{\numberline {3}A worked example: Ti}{11}
\contentsline {subsection}{\numberline {3.1}Single-projector, norm-conserving, no semicore}{12}
\contentsline {subsubsection}{\numberline {3.1.1}Generation}{12}
\contentsline {subsubsection}{\numberline {3.1.2}Testing}{16}
\contentsline {subsection}{\numberline {3.2}Single-projector, norm-conserving, with semicore states}{20}
\contentsline {subsection}{\numberline {3.3}Testing in molecules and solids}{23}
\contentsline {section}{\numberline {A}Atomic Calculations}{23}
\contentsline {subsection}{\numberline {A.1}Nonrelativistic case}{23}
\contentsline {subsubsection}{\numberline {A.1.1}Useful formulae}{24}
\contentsline {subsection}{\numberline {A.2}Fully relativistic case}{24}
\contentsline {subsection}{\numberline {A.3}Scalar-relativistic case}{24}
\contentsline {subsection}{\numberline {A.4}Numerical solution}{25}
\contentsline {section}{\numberline {B}Equations for the Troullier-Martins method}{26}
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IHDR
@DÐk$PLTEÀÀÀ™˜˜—––PMM¡  ¶¶¶ommmkk_\\‚€€€~~ñùtRNS@æØfDIDAT•c` °0µ@	T.*—•‹(`Ápˆà߀Cœ(Àê¡™
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Footnotes



















... same1


actually 
there are numerical differences, especially large for localized states 
like 3d, whose origin is under investigation


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...differences2


Reminder: absolute PS total energies 
depend upon the specific PP! Only energy differences are significant.


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2 Step-by-step Pseudopotential generation



















next 

up 

previous 

contents  


 Next: 2.1 Choosing the generation
 Up: User's Guide for LD1
 Previous: 1.3 Pseudopotential generation, in
     Contents 








2 Step-by-step Pseudopotential generation




If you want to generate a PP for a given atom, the checklist is the
following:




    

  • choose the generation parameters:


      

    1. exchange-correlation functional

      2. 

    2. valence-core partition

      3. 

    3. electronic reference configuration

      4. 

    4. nonlinear core correction

      5. 

    5. type of pseudization

      6. 

    6. pseudization energies 

      7. 

    7. pseudization radii

      8. 

    8. local potential

      9. 

    

    • 

  • generate the pseudopotential

    • 

  • check for transferability

    • 


In case of trouble or of unsatisfactory results, one has to 
go back to the first step and change the generation parameters,
usually in the last four items.






Subsections







paolo giannozzi
2014-05-28




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3 A worked example: Ti



















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3 A worked example: Ti




Let us consider the Ti atom: Z = 22, electronic configuration: 

1s22s22p63s23p63d24s2, with PBE XC functional.
The input data for the AE calculation is simple:

 &input
   atom='Ti', dft='PBE', config='[Ar] 3d2 4s2 4p0'
 /


and yields the total energy and Kohn-Sham levels. Let us concentrate
on the outermost states:

     3 0     3S 1( 2.00)        -4.6035        -2.3017       -62.6334
     3 1     3P 1( 6.00)        -2.8562        -1.4281       -38.8608
     3 2     3D 1( 2.00)        -0.3130        -0.1565        -4.2588
     4 0     4S 1( 2.00)        -0.3283        -0.1641        -4.4667
     4 1     4P 1( 0.00)        -0.1078        -0.0539        -1.4663


and on their spatial extension:

s(3S/3S) =  1.000000  <r> =   1.0069  <r2> =    1.1699  r(max) =   0.8702
s(3P/3P) =  1.000000  <r> =   1.0860  <r2> =    1.3907  r(max) =   0.8985
s(3D/3D) =  1.000000  <r> =   1.6171  <r2> =    3.5729  r(max) =   0.9811
s(4S/4S) =  1.000000  <r> =   3.5138  <r2> =   14.2491  r(max) =   2.9123
s(4P/4P) =  1.000000  <r> =   4.8653  <r2> =   27.9369  r(max) =   3.8227


Note that the 3d state has a small spatial extension, comparable to that of
3s and 3p states and much smaller than for 4s and 4p states; the
3d energy is instead comparable to that of 4s and 4p states and much
higher than the 3s and 3p energies.. Much of the chemistry of Ti is 
determined by its 3d states. What should we do? We have the choice among 
several possibilities:


    

  1. single-projector NC-PP with 4 electrons in valence (3d24s2),
with nonlinear core correction;

    2. 

  2. single-projector NC-PP with 12 electrons in valence 
(
3s23p63d24s2);

    3. 

  3. multiple-projector US-PP with 12 electrons in valence;

    4. 

  4. multiple-projector US-PP with 4 electrons in valence and 
      nonlinear core correction;

    5. 

  5. ...

    6. 


The PP of case 1) will be hard due to the presence of 3d states, and 
its transferability may turn out not be sufficient for all purposes;
PP's for 2) will be even harder due to the presence of 3d and
semicore 3s and 3p states; PP 3) can be made soft, but generating
one is not trivial; PP 4) may suffer from insufficient transferability.






Subsections







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2014-05-28




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2.3 Generating the pseudopotential



















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2.3 Generating the pseudopotential




As a first step, one can generate AE Kohn-Sham orbitals and one-electron 
levels for the reference configuration. This is done by using executable
ld1.x. You must specify in the input data:


atomic symbol,


electronic reference configuration,


exchange-correlation functional (default is LDA).


A complete description of the input is contained in the documentation.
For accurate AE results in heavy atoms, you may want to specify a denser 
radial grid in r-space than the default one. The default grid should
however be good enough for PP generation.



Before you proceed, it is a good idea to verify that the atomic data
you just produced actually make sense. Some kind souls have posted on
the web a complete set of reference atomic data :


http://physics.nist.gov/PhysRefData/DFTdata/ 


These data have been obtained with the Vosko-Wilk-Nusair functional,
that for the unpolarized case is very similar to the Perdew-Zunger 
LDA functional (this is hte LDA default).



The generation step is also done by program ld1.x.
One has to supply, in addition to AE data: 


a list of orbitals to be pseudized, with pseudization energies and radii,


the filename where the newly generated PP is written,


plus a number of other optional parameters, 
fully described in the documentation.





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Notes on pseudopotential generation

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A..4 Numerical solution


















next 

up 

previous 

contents  


 Next: B. Equations for the
 Up: A. Atomic Calculations
 Previous: A..3 Scalar-relativistic case
     Contents 








A..4 Numerical solution




The radial (scalar-relativistic) KS equation is integrated 
on a radial grid. It is convenient to
have a denser grid close to the nucleus and a coarser one far
away. Traditionally a logarithmic grid is used: 

ri = r0exp(i$ \Delta$x). With this grid, one has










$\displaystyle \int_{0}^{\infty}$f (r)dr = $\displaystyle \int_{0}^{\infty}$f (x)r(x)dx


(15)





and










$\displaystyle {d f(r)\over d r}$ = $\displaystyle {1\over r}$$\displaystyle {d f(x)\over d x}$,        $\displaystyle {d^2 f(r)\over d r^2}$ = - $\displaystyle {1\over r^2}$$\displaystyle {d f(x)\over d x}$ + $\displaystyle {1\over r^2}$$\displaystyle {d^2 f(x)\over d x^2}$.


(16)





We start with a given self-consistent potential V and
a trial eigenvalue $ \epsilon$. The equation is integrated
from r = 0 outwards to rt, the outermost classical 
(nonrelativistic for simplicity) turning point, defined
by 
l (l+1)/rt2 + $ \left(\vphantom{V(r_t)-\epsilon}\right.$V(rt) - $ \epsilon$$ \left.\vphantom{V(r_t)-\epsilon}\right)$ = 0.
In a logarithmic grid (see above) the equation to solve becomes:









$\displaystyle {1\over r^2}$$\displaystyle {d^2 R_{nl}(x)\over d x^2}$
=
$\displaystyle {1\over r^2}$$\displaystyle {d R_{nl}(x)\over d x}$ + $\displaystyle \left(\vphantom{ {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right)
}\right.$$\displaystyle {l(l+1)\over r^2}$ + M(r)$\displaystyle \left(\vphantom{V(r)-\epsilon}\right.$V(r) - $\displaystyle \epsilon$$\displaystyle \left.\vphantom{V(r)-\epsilon}\right)$$\displaystyle \left.\vphantom{ {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right)
}\right)$Rnl(r)

 


 
 
  - $\displaystyle {\alpha^2\over 4M(r)}$$\displaystyle {dV(r)\over dr}$$\displaystyle \left(\vphantom{{1\over r} {dR_{nl}(x)\over dx} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right.$$\displaystyle {1\over r}$$\displaystyle {d R_{nl}(x)\over d x}$ + $\displaystyle \langle$$\displaystyle \kappa$$\displaystyle \rangle$$\displaystyle {R_{nl}(r)\over r}$$\displaystyle \left.\vphantom{{1\over r} {dR_{nl}(x)\over dx} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right)$.

(17)






This determines 
d2Rnl(x)/dx2 which is used to
determine 
dRnl(x)/dx which in turn is used to
determine Rnl(r), using predictor-corrector or whatever
classical integration method. 
dV(r)/dr is evaluated
numerically from any finite difference method. The series
is started using the known (?) asymptotic behavior of Rnl(r) 
close to the nucleus (with ionic charge Z)










Rnl(r) $\displaystyle \simeq$ r$\scriptstyle \gamma$,        $\displaystyle \gamma$ = $\displaystyle {l\sqrt{l^2-\alpha^2 Z^2}+
(l+1)\sqrt{(l+1)^2-\alpha^2 Z^2}\over 2l+1}$.


(18)





The number of nodes is counted. If there are too few (many)
nodes, the trial eigenvalue is increased (decreased) and
the procedure is restarted until the correct number n - l - 1
of nodes is reached. Then a second integration is started 
inward, starting from a suitably large 
r $ \sim$ 10rt down 
to rt, using as a starting point the asymptotic behavior 
of Rnl(r) at large r: 










Rnl(r) $\displaystyle \simeq$ e-k(r)r,        k(r) = $\displaystyle \sqrt{{{l(l+1)\over r^2} + \left(V(r)-\epsilon\right)}}$.


(19)





The two pieces are continuously joined at rt and a correction to the trial 
eigenvalue is estimated using perturbation theory (see below). The procedure 
is iterated to self-consistency.



The perturbative estimate of correction to trial eigenvalues is described in
the following for the nonrelativistic case (it is not worth to make relativistic
corrections on top of a correction). The trial eigenvector Rnl(r) will have 
a cusp at rt if the trial eigenvalue is not a true eigenvalue:










A = $\displaystyle {d R_{nl}(r_t^+)\over dr}$ - $\displaystyle {d R_{nl}(r_t^-)\over dr}$$\displaystyle \ne$0.


(20)





Such discontinuity in the first derivative translates into a

$ \delta$(rt) in the second derivative:










$\displaystyle {d^2 R_{nl}(r)\over dr^2}$ = $\displaystyle {d^2 \widetilde R_{nl}(r)\over dr^2}$ + A$\displaystyle \delta$(r - rt)


(21)





where the tilde denotes the function obtained by matching the
second derivatives in the r < rt and r > rt regions.
This means that we are actually solving a different problem in which 
V(r) is replaced by 
V(r) + $ \Delta$V(r), 
given by










$\displaystyle \Delta$V(r) = - $\displaystyle {\hbar^2\over 2m}$$\displaystyle {A\over R_{nl}(r_t)}$$\displaystyle \delta$(r - rt).


(22)





The energy difference between the solution to such fictitious potential 
and the solution to the real potential can be estimated from
perturbation theory:










$\displaystyle \Delta$$\displaystyle \epsilon_{{nl}}^{}$ = - $\displaystyle \langle$$\displaystyle \psi$|$\displaystyle \Delta$V|$\displaystyle \psi$$\displaystyle \rangle$ = $\displaystyle {\hbar^2\over 2m}$Rnl(rt)A.


(23)









next 

up 

previous 

contents  


 Next: B. Equations for the
 Up: A. Atomic Calculations
 Previous: A..3 Scalar-relativistic case
     Contents 



paolo giannozzi
2014-05-28




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$cached_env_img{$key} = q|$\displaystyle {d^2 R_{nl}(x)\over d x^2}$|; 

$key = q/delta;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \delta$|; 

$key = q/displaystyleleft[vphantom{p''(r_c)p''(r_c)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left[\vphantom{p''(r_c)p''(r_c)}\right.$|; 

$key = q/displaystyleleft(vphantom{-{hbar^2over2m}{1overr}{d^2R_{nl}(r)overdr^2}+(V(r)-epsilon){1overr}R_{nl}(r)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{-{\hbar^2\over 2m} {1\over r} {d^2 R_{nl}(r)\over dr^2}
+(V(r)-\epsilon) {1\over r} R_{nl}(r)
}\right.$|; 

$key = q/displaystylele;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \le$|; 

$key = q/displaystyle{1overR^{ps}(r_c)};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over R^{ps}(r_c)}$|; 

$key = q/displaystyleTheta_{{nlj}}^{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \Theta_{{nlj}}^{}$|; 

$key = q/displaystyleleft.vphantom{p'(r_c)}right]^{2}_{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{p'(r_c)}\right]^{2}_{}$|; 

$key = q/displaystyle{1overr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over r}$|; 

$key = q/displaystyleleft.vphantom{2mc^2-V(r)+epsilon}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{2mc^2 - V(r) + \epsilon }\right)$|; 

$key = q/displaystyle{dR_{nl}(x)overdx};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d R_{nl}(x)\over d x}$|; 

$key = q/displaystyleleft(vphantom{{partialpsioverpartialr},{1overr}{partialpsioverpartiaheta},{1overrmbox{sin}theta}{partialpsioverpartialphi}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{\partial\psi\over\partial r},
{1\over r}{\parti...
...theta},
{1\over r \mbox{sin}\theta}
{\partial\psi\over\partial\phi}
}\right.$|; 

$key = q/displaystyle{l+1overr^3_c};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {l+1\over r^3_c}$|; 

$key = q/ge;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \ge$|; 

$key = q/displaystyle{l+1overr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {l+1\over r}$|; 

$key = q/displaystyleleft(vphantom{2{l+1overr}(2c_2r+4c_4r^3)+4c_2^2r^2+2c_2+12c_4r^2}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ 2{l+1\over r} (2c_2r + 4c_4r^3)
+ 4c_2^2r^2 + 2c_2 + 12c_4r^2}\right.$|; 

$key = q/displaystylegamma;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \gamma$|; 

$key = q/displaystyle{dR^{ps}(r)overdr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {dR^{ps}(r)\over dr}$|; 

$key = q/langle;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \langle$|; 

$key = q/displaystyleleft.vphantom{p(r)}right]^{2}_{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{p(r)}\right]^{2}_{}$|; 

$key = q/sim;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \sim$|; 

$key = q/displaystyleleft.vphantom{(l+1)r^le^{p(r)}+r^{l+1}e^{p(r)}p'(r)}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{(l+1)r^le^{p(r)} + r^{l+1}e^{p(r)}p'(r)}\right)$|; 

$key = q/displaystylesum_{{nl}}^{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \sum_{{nl}}^{}$|; 

$key = q/le;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \le$|; 

$key = q/displaystyle{partial^2psioverpartialphi^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\partial^2\psi\over\partial\phi^2}$|; 

$key = q/displaystyle{d^nR^{ps}(r_c)overdr^n};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d^nR^{ps}(r_c)\over dr^n}$|; 

$key = q/rangle;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \rangle$|; 

$key = q/displaystyle{alpha^2over4};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\alpha^2\over 4}$|; 

$key = q/bullet;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \bullet$|; 

$key = q/displaystyleleft.vphantom{mbox{sin}theta{partialY_{lm}(hat{{bf{r})overpartialtheta}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{\mbox{sin}\theta{\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}}\right)$|; 

$key = q/displaystyle{2(l+1)overr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {2(l+1)\over r}$|; 

$key = q/displaystylepsi;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \psi$|; 

$key = q/displaystyleleft.vphantom{{hbar^2over2m}{l(l+1)overr^2}+V(r)-epsilon}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{ {\hbar^2\over 2m} {l(l+1)\over r^2} + V(r)-\epsilon
}\right)$|; 

$key = q/displaystyle{doverdr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d \over dr}$|; 

$key = q/displaystylehat{{{bf{r}};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \hat{{\bf r}}$|; 

$key = q/displaystyleleft[vphantom{p'(r_c)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left[\vphantom{p'(r_c)}\right.$|; 

$key = q/thicksim;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \thicksim$|; 

$key = q/displaystyle{partialoverpartialtheta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\partial\over\partial\theta}$|; 

$key = q/rho_{c}^{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \rho_{c}^{}$|; 

$key = q/displaystyleleft.vphantom{{doverdr}-{kappaoverr}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{d \over dr} - {\kappa\over r}}\right)$|; 

$key = q/theta;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \theta$|; 

$key = q/displaystyleleft.vphantom{{1overR^{ps}(r)}{d^2R^{ps}(r)overdr^2}-{l(l+1)overr^2}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{1\over R^{ps}(r)}{d^2R^{ps}(r)\over dr^2}
- {l(l+1)\over r^2}}\right)$|; 

$key = q/displaystyleleft(vphantom{{1overmbox{sin}theta}{partialoverpartialtheta}left(mbo}^2theta}{partial^2Y_{lm}(hat{{bf{r})overpartialphi^2}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{1\over\mbox{sin}\theta}{\partial\over\partial\th...
...\mbox{sin}^2\theta}
{\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}
}\right.$|; 

$key = q/displaystylekappa;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \kappa$|; 

$key = q/displaystyledelta;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \delta$|; 

$key = q/displaystyle{dR_{nl}(r_t^+)overdr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d R_{nl}(r_t^+)\over dr}$|; 

$key = q/displaystyle{1overmbox{sin}^2theta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over\mbox{sin}^2\theta}$|; 

$key = q/epsilon;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \epsilon$|; 

$key = q/displaystyle{d^2f(r)overdr^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d^2 f(r)\over d r^2}$|; 

$key = q/displaystyleleft(vphantom{{hbar^2over2m}{l(l+1)overr^2}+V(r)-epsilon}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ {\hbar^2\over 2m} {l(l+1)\over r^2} + V(r)-\epsilon
}\right.$|; 

$key = q/displaystyle{R_{nl}(r)overr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {R_{nl}(r)\over r}$|; 

$key = q/displaystyleleft(vphantom{{R_{nl}(r)overr}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{R_{nl}(r)\over r}}\right.$|; 

$key = q/displaystyleleft(vphantom{2{l+1overr}p'(r)+left[p(r)right]^2+p''(r)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ 2{l+1\over r} p'(r)+\left[p(r)\right]^2+p''(r)
}\right.$|; 

$key = q/displaystylege;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \ge$|; 

$key = q/displaystyle{d^2R^{ps}(r)overdr^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d^2R^{ps}(r)\over dr^2}$|; 

$key = q/displaystyle{d^2widetildeR_{nl}(r)overdr^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d^2 \widetilde R_{nl}(r)\over dr^2}$|; 

$key = q/displaystyleleft(vphantom{{1overR^{ps}(r)}{d^2R^{ps}(r)overdr^2}-{l(l+1)overr^2}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{1\over R^{ps}(r)}{d^2R^{ps}(r)\over dr^2}
- {l(l+1)\over r^2}}\right.$|; 

$key = q/displaystyleleft.vphantom{mbox{sin}theta{partialpsioverpartialtheta}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{\mbox{sin}\theta{\partial\psi\over\partial\theta}}\right)$|; 

$key = q/displaystyle{1overmbox{sin}theta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over\mbox{sin}\theta}$|; 

$key = q/displaystyle{1overrmbox{sin}theta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over r \mbox{sin}\theta}$|; 

$key = q/displaystyle{1overr^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over r^2}$|; 

$key = q/displaystylesimeq;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \simeq$|; 

$key = q/displaystyle{dR_{nl}(r_t^-)overdr};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d R_{nl}(r_t^-)\over dr}$|; 

$key = q/displaystyle{partialpsioverpartialphi};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\partial\psi\over\partial\phi}$|; 

$key = q/displaystylehat{r};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \hat{r}$|; 

$key = q/displaystyleleft|vphantom{{R_{nl}(r)overr}Y_{lm}(hatr)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left\vert\vphantom{{R_{nl}(r)\over r}Y_{lm}(\hat r)}\right.$|; 

$key = q/displaystyleleft.vphantom{{l(l+1)overr^2}+{2(l+1)overr}p'(r)+left[p'(r)right]^2+p''(r)}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{ {l(l+1)\over r^2}+ {2(l+1)\over r}p'(r) +
\left[p'(r)\right]^2 + p''(r) }\right)$|; 

$key = q/displaystyle{R^2_{nl}(r)over4pir^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {R^2_{nl}(r)\over 4\pi r^2}$|; 

$key = q/displaystyleint_{0}^{infty};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \int_{0}^{\infty}$|; 

$key = q/displaystyle{d^2R^{ps}(r)overd^2r};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d^2R^{ps}(r)\over d^2r}$|; 

$key = q/displaystyle{partialpsioverpartialtheta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\partial\psi\over\partial\theta}$|; 

$key = q/rho_{v}^{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \rho_{v}^{}$|; 

$key = q/displaystyleleft(vphantom{-{hbar^2over2m}nabla^2+V(r)-epsilon}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{-{\hbar^2\over 2m}\nabla^2 + V(r)-\epsilon}\right.$|; 

$key = q/displaystyleleft(vphantom{{l(l+1)overr^2}+{2(l+1)overr}p'(r)+left[p'(r)right]^2+p''(r)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ {l(l+1)\over r^2}+ {2(l+1)\over r}p'(r) +
\left[p'(r)\right]^2 + p''(r) }\right.$|; 

$key = q/displaystyleleft(vphantom{{doverdr}+{kappaoverr}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{d \over dr} + {\kappa\over r}}\right.$|; 

$key = q/displaystyleleft.vphantom{V(r)+epsilon}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{ V(r) + \epsilon }\right)$|; 

$key = q/rightarrow;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \rightarrow$|; 

$key = q/displaystyleleft(vphantom{V(r)+epsilon}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ V(r) + \epsilon }\right.$|; 

$key = q/rho;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \rho$|; 

$key = q/displaystyleleft(vphantom{{l(l+1)overr^2}+{2moverhbar^2}(V(r)-epsilon)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ {l(l+1)\over r^2} +{2m\over\hbar^2}(V(r)-\epsilon)}\right.$|; 

$key = q/displaystyle{1overr^3};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over r^3}$|; 

$key = q/displaystyleleft.vphantom{{dR_{nl}(r)overdr}+langlekapparangle{R_{nl}(r)overr}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{dR_{nl}(r)\over dr} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right)$|; 

$key = q/displaystylenabla;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \nabla$|; 

$key = q/displaystyleepsilon_{{nl}}^{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \epsilon_{{nl}}^{}$|; 

$key = q/displaystyle{df(x)overdx};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {d f(x)\over d x}$|; 

$key = q/displaystyle{R(r_c)overr_c^{l+1}};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {R(r_c)\over r_c^{l+1}}$|; 

$key = q/displaystyleleft(vphantom{2c_2(2l+3)+left((2l+5)c_4+c_2^2right)r^2}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{ 2c_2(2l+3) +
\left((2l+5)c_4+c_2^2\right) r^2}\right.$|; 

$key = q/displaystyleleft(vphantom{{dR_{nl}(r)overdr}+langlekapparangle{R_{nl}(r)overr}}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{dR_{nl}(r)\over dr} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right.$|; 

$key = q/displaystyle{l+1overr^2_c};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {l+1\over r^2_c}$|; 

$key = q/displaystyleleft[vphantom{p(r)}right.;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left[\vphantom{p(r)}\right.$|; 

$key = q/displaystyleleft.vphantom{{R_{nl}(r)overr}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{R_{nl}(r)\over r}}\right)$|; 

$key = q/displaystyleepsilon;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \epsilon$|; 

$key = q/displaystyle{2moverhbar^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {2m\over\hbar^2}$|; 

$key = q/phi;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \phi$|; 

$key = q/displaystyleleft.vphantom{p'(r)}right]^{2}_{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{p'(r)}\right]^{2}_{}$|; 

$key = q/displaystylenabla^{2}_{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \nabla^{2}_{}$|; 

$key = q/displaystyle{l+1overr_c};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {l+1\over r_c}$|; 

$key = q/displaystyleleft.vphantom{{R_{nl}(r)overr}Y_{lm}(hatr)}right|^{2}_{};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{R_{nl}(r)\over r}Y_{lm}(\hat r)}\right\vert^{2}_{}$|; 

$key = q/displaystyleleft.vphantom{{partialpsioverpartialr},{1overr}{partialpsioverpartiaheta},{1overrmbox{sin}theta}{partialpsioverpartialphi}}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{\partial\psi\over\partial r},
{1\over r}{\parti...
...theta},
{1\over r \mbox{sin}\theta}
{\partial\psi\over\partial\phi}
}\right)$|; 

$key = q/displaystylene;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \ne$|; 

$key = q/displaystyle{partial^2overpartialr^2};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {\partial^2\over\partial r^2}$|; 

$key = q/displaystyle{1overr^2mbox{sin}theta};MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle {1\over r^2\mbox{sin}\theta}$|; 

$key = q/displaystyleleft.vphantom{-{hbar^2over2m}{1overr}{d^2R_{nl}(r)overdr^2}+(V(r)-epsilon){1overr}R_{nl}(r)}right);MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$\displaystyle \left.\vphantom{-{\hbar^2\over 2m} {1\over r} {d^2 R_{nl}(r)\over dr^2}
+(V(r)-\epsilon) {1\over r} R_{nl}(r)
}\right)$|; 

$key = q/kappa;MSF=1.6;LFS=12;AAT/;
$cached_env_img{$key} = q|$ \kappa$|; 

1;

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Bibliography





1

 
D.R. Hamann, M. Schlüter, and C. Chiang, 
Phys. Rev. Lett. 43, 1494 (1979).




2

 D. Vanderbilt, Phys. Rev. B  47, 10142 (1993).




3

 P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).




4

 
G.B. Bachelet, D.R. Hamann and M. Schlüter, Phys. Rev. B 26,
4199 (1982). 




5

 
X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).




6

 
S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).




7

 N. Troullier and J.L. Martins, Phys. Rev. B 43,
1993 (1991).




8

 
M.Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).




9

 A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, 
Phys. Rev. B 41, 1227 (1990) 
(erratum: Phys. Rev. B 44, 13175 (1991)).




10

 L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).




11

 
S.G. Louie, S. Froyen, and M.L. Cohen, Phys. Rev. B 26, 1738 (1982).




12

 S.H. Wei and A. Zunger, Phys. Rev. B 37, 8958 (1987).










paolo giannozzi
2014-05-28




atomic/Doc/pseudo-gen/img164.png0000644000077300007730000000000012341332724024635 1atomic/Doc/pseudo-gen/img112.pngustar  giannozzgiannozzatomic/Doc/pseudo-gen/node14.html0000644000077300007730000000472312341333044017360 0ustar  giannozzgiannozz




3.3 Testing in molecules and solids


















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3.3 Testing in molecules and solids




Even if our PP looks good
(or not too bad) on paper based on the results of atomic calculations,
it is always a good idea to test it in simple molecular or solid-state
systems, for which all-electron data (i.e. calculations performed with
the same XC functional but without PP's, such as e.g. FLAPW, LMTO,
Quantum Chemistry calculations) is available. The comparison with
experiments is of course interesting, but the goal of PP's is (at least in principle) to 
reproduce AE data, not to improve DFT.









paolo giannozzi
2014-05-28




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A..1 Nonrelativistic case



















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Subsections








A..1 Nonrelativistic case




Let us assume that the charge density n(r) and the potential V(r)
are spherically symmetric. The Kohn-Sham (KS) equation:










$\displaystyle \left(\vphantom{-{\hbar^2\over 2m}\nabla^2 + V(r)-\epsilon}\right.$ - $\displaystyle {\hbar^2\over 2m}$$\displaystyle \nabla^{2}_{}$ + V(r) - $\displaystyle \epsilon$$\displaystyle \left.\vphantom{-{\hbar^2\over 2m}\nabla^2 + V(r)-\epsilon}\right)$$\displaystyle \psi$($\displaystyle \bf r$) = 0


(1)





can be written in spherical coordinates. We write the wavefunctions as










$\displaystyle \psi$($\displaystyle \bf r$) = $\displaystyle \left(\vphantom{{R_{nl}(r)\over r}}\right.$$\displaystyle {R_{nl}(r)\over r}$$\displaystyle \left.\vphantom{{R_{nl}(r)\over r}}\right)$Ylm($\displaystyle \hat{{\bf r}}$),


(2)





where n is the main quantum 
number 
l = n - 1, n - 2,..., 0 is angular momentum, 
m = l, l - 1,..., - l + 1, - l
is the projection of the angular momentum on some axis. 
The radial KS equation becomes:









$\displaystyle \left(\vphantom{-{\hbar^2\over 2m} {1\over r} {d^2 R_{nl}(r)\over dr^2}
+(V(r)-\epsilon) {1\over r} R_{nl}(r)
}\right.$ - $\displaystyle {\hbar^2\over 2m}$$\displaystyle {1\over r}$$\displaystyle {d^2 R_{nl}(r)\over dr^2}$ + (V(r) - $\displaystyle \epsilon$)$\displaystyle {1\over r}$Rnl(r)$\displaystyle \left.\vphantom{-{\hbar^2\over 2m} {1\over r} {d^2 R_{nl}(r)\over dr^2}
+(V(r)-\epsilon) {1\over r} R_{nl}(r)
}\right)$Ylm($\displaystyle \hat{{\bf r}}$)
 
 

 


  - $\displaystyle {\hbar^2\over 2m}$$\displaystyle \left(\vphantom{{1\over\mbox{sin}\theta}{\partial\over\partial\th...
...\mbox{sin}^2\theta}
{\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}
}\right.$$\displaystyle {1\over\mbox{sin}\theta}$$\displaystyle {\partial\over\partial\theta}$$\displaystyle \left(\vphantom{\mbox{sin}\theta{\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}}\right.$sin$\displaystyle \theta$$\displaystyle {\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}$$\displaystyle \left.\vphantom{\mbox{sin}\theta{\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}}\right)$ + $\displaystyle {1\over\mbox{sin}^2\theta}$$\displaystyle {\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}$$\displaystyle \left.\vphantom{{1\over\mbox{sin}\theta}{\partial\over\partial\th...
...\mbox{sin}^2\theta}
{\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}
}\right)$$\displaystyle {1\over r^3}$Rnl(r) = 0.
 
 

(3)






This yields an angular equation for the spherical harmonics 
Ylm($ \hat{{\bf r}}$):










- $\displaystyle \left(\vphantom{{1\over\mbox{sin}\theta}{\partial\over\partial\th...
...\mbox{sin}^2\theta}
{\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}
}\right.$$\displaystyle {1\over\mbox{sin}\theta}$$\displaystyle {\partial\over\partial\theta}$$\displaystyle \left(\vphantom{\mbox{sin}\theta{\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}}\right.$sin$\displaystyle \theta$$\displaystyle {\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}$$\displaystyle \left.\vphantom{\mbox{sin}\theta{\partial Y_{lm}(\hat{\bf r})
\over\partial\theta}}\right)$ + $\displaystyle {1\over\mbox{sin}^2\theta}$$\displaystyle {\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}$$\displaystyle \left.\vphantom{{1\over\mbox{sin}\theta}{\partial\over\partial\th...
...\mbox{sin}^2\theta}
{\partial^2Y_{lm}(\hat{\bf r})\over\partial\phi^2}
}\right)$ = l (l + 1)Ylm($\displaystyle \hat{{\bf r}}$)


(4)





and a radial equation for the radial part Rnl(r):










- $\displaystyle {\hbar^2\over 2m}$$\displaystyle {d^2 R_{nl}(r)\over dr^2}$ + $\displaystyle \left(\vphantom{ {\hbar^2\over 2m} {l(l+1)\over r^2} + V(r)-\epsilon
}\right.$$\displaystyle {\hbar^2\over 2m}$$\displaystyle {l(l+1)\over r^2}$ + V(r) - $\displaystyle \epsilon$$\displaystyle \left.\vphantom{ {\hbar^2\over 2m} {l(l+1)\over r^2} + V(r)-\epsilon
}\right)$Rnl(r) = 0.


(5)





The charge density is given by










n(r) = $\displaystyle \sum_{{nlm}}^{}$$\displaystyle \Theta_{{nl}}^{}$$\displaystyle \left\vert\vphantom{{R_{nl}(r)\over r}Y_{lm}(\hat r)}\right.$$\displaystyle {R_{nl}(r)\over r}$Ylm($\displaystyle \hat{r}$)$\displaystyle \left.\vphantom{{R_{nl}(r)\over r}Y_{lm}(\hat r)}\right\vert^{2}_{}$ = $\displaystyle \sum_{{nl}}^{}$$\displaystyle \Theta_{{nl}}^{}$$\displaystyle {R^2_{nl}(r)\over 4\pi r^2}$


(6)





where 
$ \Theta_{{nl}}^{}$ are the occupancies (
$ \Theta_{{nl}}^{}$$ \le$2l + 1)
and it is assumed that the occupancies of m are such as to yield
a spherically symmetric charge density (which is true only for closed
shell atoms).



A..1.1 Useful formulae




Gradient in spherical coordinates 
(r,$ \theta$,$ \phi$):










$\displaystyle \nabla$$\displaystyle \psi$ = $\displaystyle \left(\vphantom{{\partial\psi\over\partial r},
{1\over r}{\parti...
...theta},
{1\over r \mbox{sin}\theta}
{\partial\psi\over\partial\phi}
}\right.$$\displaystyle {\partial\psi\over\partial r}$,$\displaystyle {1\over r}$$\displaystyle {\partial\psi\over\partial\theta}$,$\displaystyle {1\over r \mbox{sin}\theta}$$\displaystyle {\partial\psi\over\partial\phi}$$\displaystyle \left.\vphantom{{\partial\psi\over\partial r},
{1\over r}{\parti...
...theta},
{1\over r \mbox{sin}\theta}
{\partial\psi\over\partial\phi}
}\right)$


(7)





Laplacian in spherical coordinates:










$\displaystyle \nabla^{2}_{}$$\displaystyle \psi$ = $\displaystyle {1\over r}$$\displaystyle {\partial^2\over\partial r^2}$(r$\displaystyle \psi$) + $\displaystyle {1\over r^2\mbox{sin}\theta}$$\displaystyle {\partial\over\partial\theta}$$\displaystyle \left(\vphantom{\mbox{sin}\theta{\partial\psi\over\partial\theta}}\right.$sin$\displaystyle \theta$$\displaystyle {\partial\psi\over\partial\theta}$$\displaystyle \left.\vphantom{\mbox{sin}\theta{\partial\psi\over\partial\theta}}\right)$ + $\displaystyle {1\over r^2\mbox{sin}^2\theta}$$\displaystyle {\partial^2\psi\over\partial\phi^2}$


(8)









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A..3 Scalar-relativistic case



















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A..3 Scalar-relativistic case




The full relativistic KS equations
is be transformed into an equation for the large component only
and averaged over spin-orbit components. In atomic units
(Rydberg: 
$ \hbar$ = 1, m = 1/2, e2 = 2):









- $\displaystyle {d^2 R_{nl}(r)\over dr^2}$ + $\displaystyle \left(\vphantom{ {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right)
}\right.$$\displaystyle {l(l+1)\over r^2}$ + M(r)$\displaystyle \left(\vphantom{V(r)-\epsilon}\right.$V(r) - $\displaystyle \epsilon$$\displaystyle \left.\vphantom{V(r)-\epsilon}\right)$$\displaystyle \left.\vphantom{ {l(l+1)\over r^2} + M(r)\left(V(r)-\epsilon\right)
}\right)$Rnl(r)        
 
 

 


  - $\displaystyle {\alpha^2\over 4M(r)}$$\displaystyle {dV(r)\over dr}$$\displaystyle \left(\vphantom{{dR_{nl}(r)\over dr} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right.$$\displaystyle {dR_{nl}(r)\over dr}$ + $\displaystyle \langle$$\displaystyle \kappa$$\displaystyle \rangle$$\displaystyle {R_{nl}(r)\over r}$$\displaystyle \left.\vphantom{{dR_{nl}(r)\over dr} +
\langle\kappa\rangle {R_{nl}(r)\over r}}\right)$ = 0,
 
 

(12)






where 
$ \alpha$ = 1/137.036 is the fine-structure constant,

$ \langle$$ \kappa$$ \rangle$ = - 1 is the degeneracy-weighted average value 
of the Dirac's $ \kappa$ for the two spin-orbit-split levels, M(r) is
defined as










M(r) = 1 - $\displaystyle {\alpha^2\over 4}$$\displaystyle \left(\vphantom{V(r)-\epsilon}\right.$V(r) - $\displaystyle \epsilon$$\displaystyle \left.\vphantom{V(r)-\epsilon}\right)$.


(13)





The charge density is defined as in the nonrelativistic case:










n(r) = $\displaystyle \sum_{{nl}}^{}$$\displaystyle \Theta_{{nl}}^{}$$\displaystyle {R^2_{nl}(r)\over 4\pi r^2}$.


(14)











paolo giannozzi
2014-05-28




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B. Equations for the Troullier-Martins method



















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B. Equations for the Troullier-Martins method




We assume a pseudowavefunction Rps having the following form:









Rps(r)
=
rl+1ep(r)    r$\displaystyle \le$rc

(24)


Rps(r)
=
R(r)    r$\displaystyle \ge$rc

(25)






where










p(r) = c0 + c2r2 + c4r4 + c6r6 + c8r8 + c10r10 + c12r12.


(26)





On this pseudowavefunction we impose the norm conservation
condition:










$\displaystyle \int_{{r<r_c}}^{}$(Rps(r))2dr = $\displaystyle \int_{{r<r_c}}^{}$(R(r))2dr


(27)





and continuity conditions on the wavefunction and its derivatives up
to order four at the matching point:










$\displaystyle {d^nR^{ps}(r_c)\over dr^n}$ = $\displaystyle {d^nR(r_c)\over dr^n}$,    n = 0,..., 4


(28)







$ \bullet$ Continuity of the wavefunction:










Rps(rc) = rcl+1ep(rc) = R(rc)


(29)














p(rc) = log$\displaystyle {R(r_c)\over r_c^{l+1}}$


(30)







$ \bullet$ Continuity of the first derivative of the wavefunction:










$\displaystyle {dR^{ps}(r)\over dr}$ = (l + 1)rlep(r) + rl+1ep(r)p'(r) = $\displaystyle {l+1\over r}$Rps(r) + p'(r)Rps(r)


(31)





that is










p'(rc) = $\displaystyle {dR(r_c)\over dr}$$\displaystyle {1\over R^{ps}(r_c)}$ - $\displaystyle {l+1\over r_c}$.


(32)







$ \bullet$ Continuity of the second  derivative of the wavefunction:









$\displaystyle {d^2R^{ps}(r)\over d^2r}$
=
$\displaystyle {d \over dr}$$\displaystyle \left(\vphantom{(l+1)r^le^{p(r)} + r^{l+1}e^{p(r)}p'(r)}\right.$(l + 1)rlep(r) + rl+1ep(r)p'(r)$\displaystyle \left.\vphantom{(l+1)r^le^{p(r)} + r^{l+1}e^{p(r)}p'(r)}\right)$

 


 
=
l (l + 1)rl-1ep(r) +2(l + 1)rlep(r)p'(r) + rl+1ep(r)$\displaystyle \left[\vphantom{p'(r)}\right.$p'(r)$\displaystyle \left.\vphantom{p'(r)}\right]^{2}_{}$ + rl+1ep(r)p''(r)

 


 
=
$\displaystyle \left(\vphantom{ {l(l+1)\over r^2}+ {2(l+1)\over r}p'(r) +
\left[p'(r)\right]^2 + p''(r) }\right.$$\displaystyle {l(l+1)\over r^2}$ + $\displaystyle {2(l+1)\over r}$p'(r) + $\displaystyle \left[\vphantom{p'(r)}\right.$p'(r)$\displaystyle \left.\vphantom{p'(r)}\right]^{2}_{}$ + p''(r)$\displaystyle \left.\vphantom{ {l(l+1)\over r^2}+ {2(l+1)\over r}p'(r) +
\left[p'(r)\right]^2 + p''(r) }\right)$rl+1ep(r).

(33)






From the radial Schrödinger equation:










$\displaystyle {d^2R^{ps}(r)\over dr^2}$ = $\displaystyle \left(\vphantom{ {l(l+1)\over r^2} +{2m\over\hbar^2}(V(r)-\epsilon)}\right.$$\displaystyle {l(l+1)\over r^2}$ + $\displaystyle {2m\over\hbar^2}$(V(r) - $\displaystyle \epsilon$)$\displaystyle \left.\vphantom{ {l(l+1)\over r^2} +{2m\over\hbar^2}(V(r)-\epsilon)}\right)$Rps(r)


(34)





that is










p''(rc) = $\displaystyle {2m\over\hbar^2}$(V(rc) - $\displaystyle \epsilon$) - 2$\displaystyle {l+1\over r_c}$p'(rc) - $\displaystyle \left[\vphantom{p'(r_c)}\right.$p'(rc)$\displaystyle \left.\vphantom{p'(r_c)}\right]^{2}_{}$


(35)







$ \bullet$ Continuity of the third and fourth derivatives of the
wavefunction. This is assured if the third and fourth derivatives of
p(r) are continuous. By direct derivation of the expression of
p''(r):










p'''(rc) = $\displaystyle {2m\over\hbar^2}$V'(rc) + 2$\displaystyle {l+1\over r^2_c}$p'(rc) - 2$\displaystyle {l+1\over r_c}$p''(rc) - 2p'(rc)p''(rc)


(36)















p''''(rc)
=
$\displaystyle {2m\over\hbar^2}$V''(rc) - 4$\displaystyle {l+1\over r^3_c}$p'(rc) + 4$\displaystyle {l+1\over r^2_c}$p''(r)

 


 
 
  -2$\displaystyle {l+1\over r_c}$p'''(rc) - 2$\displaystyle \left[\vphantom{p''(r_c)p''(r_c)}\right.$p''(rc)p''(rc)$\displaystyle \left.\vphantom{p''(r_c)p''(r_c)}\right]^{2}_{}$ -2p'(rc)p'''(rc)

(37)







The additional condition: V''(0) = 0 is imposed. 
The screened potential is









V(r)
=
$\displaystyle {\hbar^2\over 2m}$$\displaystyle \left(\vphantom{{1\over R^{ps}(r)}{d^2R^{ps}(r)\over dr^2}
- {l(l+1)\over r^2}}\right.$$\displaystyle {1\over R^{ps}(r)}$$\displaystyle {d^2R^{ps}(r)\over dr^2}$ - $\displaystyle {l(l+1)\over r^2}$$\displaystyle \left.\vphantom{{1\over R^{ps}(r)}{d^2R^{ps}(r)\over dr^2}
- {l(l+1)\over r^2}}\right)$ + $\displaystyle \epsilon$

(38)


 
=
$\displaystyle {\hbar^2\over 2m}$$\displaystyle \left(\vphantom{ 2{l+1\over r} p'(r)+\left[p(r)\right]^2+p''(r)
}\right.$2$\displaystyle {l+1\over r}$p'(r) + $\displaystyle \left[\vphantom{p(r)}\right.$p(r)$\displaystyle \left.\vphantom{p(r)}\right]^{2}_{}$ + p''(r)$\displaystyle \left.\vphantom{ 2{l+1\over r} p'(r)+\left[p(r)\right]^2+p''(r)
}\right)$ + $\displaystyle \epsilon$

(39)







Keeping only lower-order terms in r:









V(r)
$\displaystyle \simeq$
$\displaystyle {\hbar^2\over 2m}$$\displaystyle \left(\vphantom{ 2{l+1\over r} (2c_2r + 4c_4r^3)
+ 4c_2^2r^2 + 2c_2 + 12c_4r^2}\right.$2$\displaystyle {l+1\over r}$(2c2r + 4c4r3) + 4c22r2 +2c2 +12c4r2$\displaystyle \left.\vphantom{ 2{l+1\over r} (2c_2r + 4c_4r^3)
+ 4c_2^2r^2 + 2c_2 + 12c_4r^2}\right)$ + $\displaystyle \epsilon$

(40)


 
=
$\displaystyle {\hbar^2\over 2m}$$\displaystyle \left(\vphantom{ 2c_2(2l+3) +
\left((2l+5)c_4+c_2^2\right) r^2}\right.$2c2(2l + 3) + $\displaystyle \left(\vphantom{(2l+5)c_4+c_2^2}\right.$(2l + 5)c4 + c22$\displaystyle \left.\vphantom{(2l+5)c_4+c_2^2}\right)$r2$\displaystyle \left.\vphantom{ 2c_2(2l+3) +
\left((2l+5)c_4+c_2^2\right) r^2}\right)$ + $\displaystyle \epsilon$.

(41)






The additional constraint is:










(2l + 5)c4 + c22 = 0.


(42)









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paolo giannozzi
2014-05-28




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2.1 Choosing the generation parameters



















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Subsections








2.1 Choosing the generation parameters









2.1.1 Exchange-correlation functional


PP's must be generated with the same exchange-correlation
(XC) functional that will
be later used in calculations. The use of, for instance, a
GGA (Generalized Gradient Approximation) functional tegether
with PP's generated with Local-Density Approximation (LDA) 
is inconsistent. This is why the PP file contains information 
on the DFT level used in their generation: if you or your code 
ignore it, you do it at your own risk.



The atomic package allows PP generation for a large number of 
functionals, both LDA and GGA. Most of them have 
been extensively tested, but beware: some exotic or seldom-used functionals 
might contain bugs. Currently, atomic does not allow PP generation
with meta-GGA (TPSS) or hybrid functionals. For the former, an old version 
of atomic, modified by Xiaofei Wang, is available. 
Work is in progress for the latter.



Some functionals may present numerical problems
when the charge density goes to zero. For instance, the Becke
gradient correction to the exchange may diverge for 

$ \rho$ $ \rightarrow$ 0. This does not happen in a free atom
if the charge density behaves as it should, that is, as

$ \rho$(r) $ \rightarrow$ exp(- $ \alpha$r) for 
r $ \rightarrow$ $ \infty$.
In a pseudoatom, however, a weird behavior may arise 
around the core region, 
r $ \rightarrow$ 0, because the 
pseudocharge in that region is very small or sometimes 
vanishing (if there are no filled s states). As a consequence,
nasty-looking ``spikes'' appear in the unscreened pseudopotential
very close to the nucleus. This is not nice at all but it is
usually harmless, because the interested region is really 
very small. However in some unfortunate cases there can be 
convergence problems. If you do not want to see those horrible 
spikes, or if you experience problems, you have the following
choices:



-


Use a better-behaved GGA, such as PBE



-


Use the nonlinear core correction, which ensures
          the presence of some charge close to the nucleus.




A further possibility would be to cut the gradient correction for small 
r (it used to be implemented, but it isn't any longer).








2.1.2 Valence-core partition


This seems to be a trivial step, and often it is: valence states 
are those that contribute to bonding, core states are those that 
do not contribute. Things may sometimes be more complicated than 
this. For instance:



-


in transition metals, whose typical outer electronic
configuration is something like (n = main quantum number)

ndi(n + 1)sj(n + 1)pk, it is not
always evident that the ns and np states (``semicore states'')
can be safely put into the core. The problem is that nd states 
are localized in the same spatial region as ns and np states, 
deeper than (n + 1)s and (n + 1)p states. This may lead to poor 
transferability. Typically, PP's with semicore states in the core 
work well in solids with weak or metallic bonding, but perform poorly 
in compounds with a stronger (chemical) type of bonding.



-


Heavy alkali metals (Rb, Cs, maybe also K) have a large
polarizable core. PP's with just one electron may not always give
satisfactory results.



-


In some II-VI and III-V semiconductors, such as ZnSe and
GaN, the contribution of the d states of the cation to the bonding 
is not negligible and may require explicit inclusion of those d 
states into the valence.




In all these cases, promoting the highest core states ns and np,
or nd, into valence may be a computationally
expensive but obliged way to improve poor transferability. . 



You should include semicore states into valence only if really needed:
their inclusion in fact makes your PP harder (unless you resort to 
US pseudization) and increases the number of electrons. In principle 
you should also use more than one projector per angular momentum, 
because the energy range to be covered by the PP with semicore electrons 
is much wider than without. For instance, it may happen that the error 
on the lattice parameter of a simple metal is larger
with a semicore PP than with a valence-only PP.








2.1.3 Electronic reference configuration


This may be any reasonable configuration not too far away from
the expected configuration in solids or molecules. As a first
choice, use the atomic ground state, unless you have a reason 
to do otherwise, such as for instance:



-


You do not want to deal with unbound states.
   Very often states with highest angular momentum l are not bound
   in the atom (an example: the 3d state in Si is not bound on the
   ground state 3s23p2, at least with LDA or GGA). In such a case 
   one has the choice between 
   


-


using one configuration for s and p, another, more
                ionic one, for d, as in Refs.[4,5];
      



-


choosing a single, more ionic configuration for which 
                all desired states are bound;
      



-


generate PP's on unbound states: requires to choose
                a suitable reference energy.
   







-


The results of your PP are very sensitive to the chosen configuration.
   This is something that in principle should not happen, but
   I am aware of at least one case in which it does. In III-V
   zincblende semiconductors, the equilibrium lattice parameter
   is rather sensitive to the form of the d potential of the 
   cation (due to the presence of p - d coupling between anion 
   p states and cation d states [12]). By varying
   the reference configuration, one can change the equilibrium 
   lattice parameter by as much as 1 - 2%. 
   The problem arises if you want to calculate accurate dynamical
   properties of GaAs/AlAs alloys and superlattices: you need to
   get a good theoretical lattice matching between GaAs and AlAs,
   or otherwise unpleasant spurious effects may arise. When I was 
   confronted with this problem, I didn't find any better solution
   than to tweak the 4d reference configuration for Ga until I got
   the observed lattice-matching.



-


You know that for the system you are interested in, the atom will 
   be in a given configuration and you try to stay close to it.
   This is not very elegant but sometimes it is needed. For instance,
   in transition metals described by a PP with semicore states in the 
   core, it is probably wise to chose an electronic configuration for 
   d states that is close to what you expect in your system (as a
   hand-waiving argument, consider that the (n + 1)s and (n + 1)p PP 
   have a hard time in reproducing the true potential if the nd state,
   which is much more localized, changes a lot with respect to the
   starting configuration). In Rare-Earth compounds, leaving the 4f 
   electrons in the core with the correct occupancy (if known) may be 
   a quick and dirty way to avoid the well-known problems of DFT yielding 
   the wrong occupancy in highly correlated materials.



-


You don't manage to build a decent PP with the ground state configuration, 
   for whatever reason.






NOTE 1: you can calculate PP for a l as high as you want, but you
are not obliged to use all of them in PW calculations. The general
rule is that if your atom has states up to l = lc in the core, you
need a PP with angular momenta up to l = lc + 1. Angular momenta
l > lc + 1 will feel the same potential as l = lc + 1, because
for all of them there is no orthogonalization to core states.
As a consequence a PP should have projectors on angular momenta up to
lc; l = lc + 1 should be the local reference state for PW
calculations. This rule is not very strict and may be relaxed: high
angular momenta are seldom important (but be careful if they are). 
Moreover separable PP pose serious constraints on local reference l
(see below) and the choice is sometimes obliged. Note also that the
highest the l in the PP, the more expensive the PW calculation will 
be.



NOTE 2: a completely empty configuration (s0p0d0) or
a configuration with fractional occupation numbers are both
acceptable. Even if fractional occupation numbers do
not correspond to a physical atomic state, they correspond to a
well-defined mathematical object.



NOTE 3: PP could in principle be generated on a spin-polarized
configuration, but a spin-unpolarized one is typically used.
Since PP are constructed to be transferrable, they can describe
spin-polarized configurations as well. The nonlinear core correction
is needed if you plan to use PP in spin-polarized (magnetic)
systems.








2.1.4 Nonlinear core correction


The nonlinear core correction[11] 
accounts at least partially for the nonlinearity
in the XC potential. During PP generation one first
produces a potential yielding the desired pseudo-orbitals and
pseudoenergies. In order to extract a ``bare'' PP that can be used
in a self-consistent DFT calculation, one subtracts out the screening 
(Hartree and XC) potential generated by the valence 
charge only. This introduces a trasferability error because the XC 
potential is not
linear in the charge density. With the nonlinear core correction one 
keeps a pseudized core charge to be added to the valence charge both 
at the unscreening step and when using the PP.



The nonlinear core correction must be present in one-electron PP's for
alkali atoms (especially in ionic compounds) and for PP's to be used in 
spin-polarized (magnetic) systems. It is recommended whenever there is a 
large overlap between valence and core charge: for instance, in transition 
metals if the semicore states are kept into the core. Since it is never
harmful, one can take the point of view that it should always be included,
even in cases where it will not be very useful.



The pseudized core charge used in practice is equal to the true
core charge for 
r$ \ge$rcc, differs from it  for 
r < rcc
in such a way as to be much smoother. The parameter rcc is
typically chosen as the point at which the core charge 
$ \rho_{c}^{}$(rcc) 
is twice as big as the valence charge 
$ \rho_{v}^{}$(rcc). In fact the 
effect of nonlinearity is important only in regions where 

$ \rho_{c}^{}$(r) $ \sim$ $ \rho_{v}^{}$(r). Alternatively, rcc can be provided 
in input, Note that the smaller rcc, the more accurate the core 
correction, but also the harder the pseudized core charge, and vice versa.





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Contents



















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A. Atomic Calculations



















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A. Atomic Calculations







Subsections







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2.4 Checking for transferability


















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2.4 Checking for transferability


A simple way to check for correctness and to get a feeling for 
the transferability of a PP, with little effort, is to test the 
results of PP and AE atomic calculations on atomic configurations 
differing from the starting one. The error on total energy 
differences between PP and AE results gives a feeling on how 
good the PP is. Just to give an idea: an error 
$ \sim$ 0.001 Ry 
is very good, $ \sim$ 0.01 Ry may still be acceptable.
The code ld1.x has a ``testing'' mode in which it does
exactly the above operation. You provide the input PP file and
a number of test configurations.



You are advised to perform also the test with a basis set of spherical
Bessel functions jl(qr). In addition to revealing the presence of
``ghosts'', this test also gives an idea of the smoothness of the 
potential: the dependence of energy levels upon the cutoff in the kinetic 
energy is basically the same for the pseudo-atom in the basis of jl(qr)'s
and for the same pseudo-atom in a solid-state calculation using PW's.



Another way to check for transferability is to compare AE and pseudo (PS) 
logarithmic derivatives, also calculated by ld1.x. Typically 
this comparison is done on the reference configuration,
but not necessarily so. You should supply on input:



-


the radius rd at which logarithmic derivatives are 
          calculated (rd should be of the order of the
          ionic or covalent radius, and larger than any of the rc's)



-


the energy range 
Emin, Emax and the number 
          of points for the plot. The energy range
          should cover the typical valence one-electron energy 
          range expected in the targeted application of the PP. 




The files containing logarithmic derivatives can be easily read and 
plotted using for instance the plotting program gnuplot 
or xmgrace. 
Sizable discrepancies between AE and PS logarithmic derivatives 
are a sign of trouble (unless your energy range is too large or 
not centered around the range of pseudization energies, of course).



Note that the above checks, based on atomic calculations only,
do not replace the usual checks (convergence tests, bond lengths,
etc) one has to perform in at least some simple solid-state or 
molecular systems before starting a serious calculation.





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1.1 Who needs to generate a pseudopotential?



















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1.1 Who needs to generate a pseudopotential?




There are at least three well-known published sets of NC-PP's:
those of Bachelet, Hamann, and Schlüter [4],
those of Gonze, Stumpf, and Scheffler [5], and
those of Goedecker, Teter, and Hutter [6]. 
Moreover, all major packages for electronic-structure calculations
include a downloadable table of PP's. One could then wonder 
what a PP generation code is useful for. The problem is that 
sometimes available PP's will not suit your needs. For instance,
you may want:



-


a better accuracy;
 



-


PP's generated with some exotic or new exchange-correlation
     functional;
 



-


a different partition of electrons into valence and core;
 



-


``softer'' PP's (i.e. PP that require a smaller cutoff
           in plane-wave calculations);
 



-


PP's with a core-hole for calculations of X-ray Adsorption
           Spectra;
 



-


all-electron wavefunctions reconstruction (requires the
           knowledge of atomic all-electron and pseudo-orbitals used in
           the generation of PP's);




or you may simply want to know what is a PP, how to produce PP's, 
how reliable they are.





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2014-05-28




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1.3 Pseudopotential generation, in general


















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1.3 Pseudopotential generation, in general




In the following I am assuming that the basic PP theory 
is known to the reader. Otherwise, see 
Refs.[1,4,7,8,9] and references quoted 
therein for NC-PP's; Refs.[2,3] for US-PP's and PAWsets. 
I am also assuming that the generated PP's are to be used
in separable form [10] with a plane-wave (PW) basis set.



The PP generation is a three-step process. First, one generates
atomic levels and orbitals with Density-functional theory (DFT). 
Second, from atomic results one generates the PP. Third, one checks 
whether the reesulting PP is actually working. If not, one tries again in 
a different way.



The first step is invariably done assuming a spherically symmetric
self-consistent Hamiltonian, so that all elementary quantum mechanics 
results for the atom apply. The atomic state is defined by the
"electronic configuration", one-electron states are defined by a
principal quantum number and by the angular momentum and are obtained
by solving a self-consistent radial Schrödinger-like (Kohn-Sham)
equation.



The second step exists in many variants. One can generate ``traditional'' 
single-projector NC-PP's; multiple-projector US-PP's, or PAW sets.
The crucial step is in all cases the generation of smooth
``pseudo-orbitals''  from atomic all-electron (AE) orbitals. 
Two popular pseudization
methods are presently implemented: Troullier-Martins [7]
and Rappe-Rabe-Kaxiras-Joannopoulos [9] (RRKJ).



The second and third steps are closer to cooking than to science. 
There is a
large arbitrariness in the preceding step that one would like to 
exploit in order to get the "best" PP, but there is no well-defined
way to do this. Moreover one is often forced to strike a compromise
between transferability (thus accuracy) and hardness (i.e. computer 
time). These two steps are the main focus of these notes.





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User's Guide for LD1
















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Notes on pseudopotential generation





Paolo Giannozzi


Università di Udine and IOM-Democritos, Trieste


URL: http://www.fisica.uniud.it/$ \thicksim$giannozz















paolo giannozzi
2014-05-28




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1 Introduction



















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1 Introduction




When I started to do my first first-principle calculation
(that is, my first2-principle calculation) with Stefano Baroni
on CsI under pressure (1985), it became quickly evident that
available pseudopotentials (PP's) couldn't do the job. So we 
generated our own PP's. Since that first experience I have 
generated a large number of PP's and people keep asking me 
new PP's from time to time. I am happy that "my" PP's are 
appreciated and used by other people. I don't think however 
that the generation of PP's is such a hard task that it requires 
an official (or unofficial) PP wizard to do this. For this reason 
I want to share here my (little) experience.



These notes are written in general but having in mind the capabilities of
the atomic package, included in the QUANTUM ESPRESSO 
distribution 
(http://www.quantum-espresso.org). atomic, mostly written
and maintained by Andrea Dal Corso and others, is the evolution of 
an older code I maintained for several years. atomic can generate 
both Norm-Conserving (NC) [1] and Ultrasoft (US) [2] PP's,
plus Projector Augmented Waves (PAW) [3] sets.
It allows multiple projectors, full relativistic calculations,
spin-split PP's for spin-orbit calculations.
For the complete description of the input of atomic,
please refer to files INPUT_LD1.txt and 
INPUT_LD1.html.






Subsections







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paolo giannozzi
2014-05-28




atomic/Doc/pseudo-gen/img85.png0000644000077300007730000000034112341332733017033 0ustar  giannozzgiannozz‰PNG


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1.2 About similar work



















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1.2 About similar work




There are other PP generation packages available on-line.
Those I am aware of include:


    

  • the code by José-Luís Martins et al.[7]:

    http://bohr.inesc-mn.pt/~jlm/pseudo.html

    • 

  • the fhi98PP package[8]:

    http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP

    • 

  • the OPIUM code by Andrew Rappe et al.[9]:

    http://opium.sourceforge.net/

    • 

  • David Vanderbilt's US-PP package [2]:

    http://www.physics.rutgers.edu/~dhv/uspp/index.html.

    • 


Other codes may be available upon request from the authors.



Years ago, it occurred to me that a web-based PP generation
tool would have been nice. Being too lazy and too ignorant 
in web-based applications, I did nothing.
I recently discovered that Miguel Marques et al. have
implemented something like this: see
http://www.tddft.org/programs/octopus/pseudo.php.







paolo giannozzi
2014-05-28




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3.2 Single-projector, norm-conserving, with semicore states



















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3.2 Single-projector, norm-conserving, with semicore states




The results of transferability tests suggest that a Ti PP with only
3d, 4s, 4p states have limited transferability to cases with 
different 3d configurations. In order to improve it, a possible
way is to put semicore 3s and 3p states in valence. The maximum
for those states (0.87 a.u. and 0.90 a.u. respectively) is in the 
same range as for 3d (0.98 a.u.). Let us try thus the following:

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   rlderiv=2.90, eminld=-4.0, emaxld=2.0, deld=0.01, nld=3,
   iswitch=3
 /
 &inputp
   pseudotype=1, rho0=0.001, ...
   file_pseudopw='Ti.pbe-sp-rrkj.UPF'
 /
3
3S 1 0 2.00  0.00 1.1 1.1
3P 2 1 6.00  0.00 1.2 1.2
3D 3 2 2.00  0.00 1.3 1.3
 &test
   configts(1)='3s2 3p6 3d2 4s2 4p0',
 /


Note the presence of the &test namelist: it is used in this
context to supply the electronic valence configuration, to be used
for unscreening. As a first step, we do not include the core correction.
In place of the dots we should specify the local reference potential. 
If we use lloc=-1 with large values of rcloc,
(comparable to pseudization radii for the previous case) 
we get all kinds of mysterious errors:

     from compute_chi : error #         1
     n is too large


for rcloc=2.5, while rcloc=2.7 produces an equally 
mysterious

     from run_pseudo : error #         1
     Errors in PS-KS equation


while smaller values (e.g. 1.5) lead to other errors:

     WARNING! Expected number of nodes: 0 = 2-1-1, number of nodes found: 1.


Even if the code doesn't stop, the presence of such messages
is a signal of something going wrong in the generation algorithm.
With some more experiments, though, one finds that rcloc=1.3 
yields a good potential. We still have other choices. In this case, 
d as reference potential: lloc=2, seems to work as well
(and produces a PP with less projectors: only s and p). 
The generation algorithm in the latter case yields these 
results for Kohn-Sham energies:

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -4.60347       -4.60348        0.00001
     2 1     3P   1( 6.00)       -2.85621       -2.85623        0.00002
     3 2     3D   1( 2.00)       -0.31302       -0.31301       -0.00001
     2 0     4S   1( 2.00)       -0.32830       -0.32892        0.00062
     3 1     4P   1( 0.00)       -0.10777       -0.10732       -0.00045


Note that the 3s, 3p, 3d levels should be the same by construction
(the difference is numerical noise); the 4s and 4p levels are not
guaranteed to be the same. The fact that they are, to a very good degree,
is very reassuring. A look at the orbitals will reveal that 
3s, 3p, 3d
are nodeless, 4s and 4p have one node. The spherical wave basis 
set confirms the absence of ghosts:

    Cutoff (Ry) :   50.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -4.5385 Ry   -0.3263 Ry   -0.0047 Ry
     E(L=1) =        -2.8427 Ry   -0.1071 Ry    0.0193 Ry
     E(L=2) =        -0.1511 Ry    0.0311 Ry    0.0685 Ry

     Cutoff (Ry) :  100.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -4.5883 Ry   -0.3279 Ry   -0.0048 Ry
     E(L=1) =        -2.8547 Ry   -0.1073 Ry    0.0193 Ry
     E(L=2) =        -0.2918 Ry    0.0303 Ry    0.0649 Ry

     Cutoff (Ry) :  150.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -4.5899 Ry   -0.3280 Ry   -0.0048 Ry
     E(L=1) =        -2.8549 Ry   -0.1073 Ry    0.0193 Ry
     E(L=2) =        -0.2936 Ry    0.0303 Ry    0.0649 Ry


Note that for l = 0 the first (N = 1) level is the 3s level, 
the second (N = 2) level is the 4s level, and the like for 
l = 1. Let us now repeat the testing on the nine
selected configurations as for the 4-electron PP. You will
have to add 3s2 3p6 to all test configurations
configts. Let us see check the errors on total energy 
differences:

$ grep Delta ld1.test
     dEtot_ps =       0.227291 Ry,   Delta E=      -0.001230 Ry
     dEtot_ps =       0.540886 Ry,   Delta E=      -0.000918 Ry
     dEtot_ps =       1.540155 Ry,   Delta E=      -0.002640 Ry
     dEtot_ps =       0.343314 Ry,   Delta E=       0.000077 Ry
     dEtot_ps =       0.715061 Ry,   Delta E=       0.001142 Ry
     dEtot_ps =       1.849816 Ry,   Delta E=      -0.000820 Ry
     dEtot_ps =       3.522904 Ry,   Delta E=      -0.004735 Ry
     dEtot_ps =       6.702626 Ry,   Delta E=      -0.003032 Ry


Energy differences are reproduced with an
error that does not exceed a few mRy (see column at the rhs). 
Eigenvalues are also well reproduced, e.g.:

     1 0     3S   1( 2.00)       -8.37382       -8.37230       -0.00152
     2 1     3P   1( 6.00)       -6.57173       -6.57195        0.00021
     3 2     3D   1( 0.00)       -3.84145       -3.83518       -0.00627
     2 0     4S   1( 0.00)       -2.73793       -2.74985        0.01192
     3 1     4P   1( 0.00)       -2.25938       -2.25525       -0.00412


although errors may reach 0.01 Ry (still one order of magnitude 
better than what we get with the previous 4-electron PP). The price 
to pay is the presence of more electrons in the valence.





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 Next: 3.3 Testing in molecules
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 Previous: 3.1 Single-projector, norm-conserving, no
     Contents 



paolo giannozzi
2014-05-28




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A..2 Fully relativistic case



















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 Next: A..3 Scalar-relativistic case
 Up: A. Atomic Calculations
 Previous: A..1 Nonrelativistic case
     Contents 








A..2 Fully relativistic case




The relativistic KS equations are
Dirac-like equations for a spinor with a ``large'' 
Rnlj(r) and
a ``small'' 
Snlj(r) component:









c$\displaystyle \left(\vphantom{{d \over dr} + {\kappa\over r}}\right.$$\displaystyle {d \over dr}$ + $\displaystyle {\kappa\over r}$$\displaystyle \left.\vphantom{{d \over dr} + {\kappa\over r}}\right)$Rnlj(r)
=
$\displaystyle \left(\vphantom{2mc^2 - V(r) + \epsilon }\right.$2mc2 - V(r) + $\displaystyle \epsilon$$\displaystyle \left.\vphantom{2mc^2 - V(r) + \epsilon }\right)$Snlj(r)

(9)


c$\displaystyle \left(\vphantom{{d \over dr} - {\kappa\over r}}\right.$$\displaystyle {d \over dr}$ - $\displaystyle {\kappa\over r}$$\displaystyle \left.\vphantom{{d \over dr} - {\kappa\over r}}\right)$Snlj(r)
=
$\displaystyle \left(\vphantom{ V(r) + \epsilon }\right.$V(r) + $\displaystyle \epsilon$$\displaystyle \left.\vphantom{ V(r) + \epsilon }\right)$Rnlj(r)

(10)






where j is the total angular momentum (j = 1/2 if l = 0, 

j = l + 1/2, l - 1/2 otherwise); 
$ \kappa$ = - 2(j - l )(j + 1/2) is the Dirac 
quantum number ($ \kappa$ = - 1 is l = 0, 
$ \kappa$ = - l - 1, l otherwise);
and the charge density is given by










n(r) = $\displaystyle \sum_{{nlj}}^{}$$\displaystyle \Theta_{{nlj}}^{}$$\displaystyle {R^2_{nlj}(r)+S^2_{nlj}(r)\over 4\pi r^2}$.


(11)











paolo giannozzi
2014-05-28




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3.1 Single-projector, norm-conserving, no semicore



















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 Next: 3.2 Single-projector, norm-conserving, with
 Up: 3 A worked example:
 Previous: 3 A worked example:
     Contents 






Subsections








3.1 Single-projector, norm-conserving, no semicore






3.1.1 Generation


Let us start from the simplest case with the following input:

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   rlderiv=2.90, eminld=-2.0, emaxld=2.0, deld=0.01, nld=3,
   iswitch=3
 /
 &inputp
   pseudotype=1, nlcc=.true., lloc=1,
   file_pseudopw='Ti.pbe-n-rrkj.UPF'
 /
3
4S 1 0 2.00  0.00 2.9 2.9
3D 3 2 2.00  0.00 1.3 1.3
4P 2 1 0.00  0.00 2.9 2.9


In the &input namelist,
we specify the we want to generate a PP (iswitch=3) and to
calculate nld=3 logarithmic derivatives at rlderiv=2.90 a.u.
from the origin, in the energy range eminld=-2.0 Ry to 
emaxld=2.0 Ry, in energy steps deld=0.01 Ry
(note that these values will not affect PP generation).
In the &inputp namelist, we specify the we want a single-projector,
NC-PP (pseudotype=1), with nonlinear core correction 
(nlcc=.true.), using the l = 1 channel as local (lloc=1).
The output PP will be written in UPF format to file Ti.pbe-n-rrkj.UPF
(following the QUANTUM ESPRESSO convention for PP names).
Following the two namelists, there is a list of states used for pseudization:
the 4S state, with pseudization radius rc = 2.9 a.u.; the 3D state,
 rc = 1.3 a.u.; the 4P, rc = 2.9 a.u.,  listed as last because it is
the channel to be chosen as local potential.



There is nothing magic or especially deep in the choice of the radius
and energy range for logarithmic derivatives, of the local 
potential and of pseudization radii: it is just a reasonable guess.
Running the input, one gets an error:

      Wfc   4S  rcut= 2.883  Estimated cut-off energy=   14.82 Ry
     l=   0 Node at 0.71997236
      This function has    1 nodes for 0 < r <    2.883

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from compute_phi : error #         1
     phi has nodes before r_c
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


This means that the 4S pseudized orbitals has one node. With RRKJ 
pseudization (the default), this may occasionally happen. One can
either choose TM pseudization (tm=.true.) or set a small
value of $ \rho$(r = 0) (e.g. rho0=0.001). Let us do the latter.
You should carefully look at the output, which will consists in
an all-electron calculation, followed by the pseudopotential generation
step, followed by a final test. In particular, notice this message
about the nonlinear core correction:

      Computing core charge for nlcc:

       r > 1.73 : true rho core
       r < 1.73 : rho core = a sin(br)/r    a=   2.40  b=   1.56

      Integrated core pseudo-charge :   3.43


(this is actually not an ideal situation: the pseudization radius for the 
charge density should be smaller than all pseudization radii; in our 
case, smaller than 
rc(min) = rc(l=2) = 1.3 a.u.). 
Also notice messages on pseudization:

      Wfc   4S  rcut= 2.883  Estimated cut-off energy=        5.32 Ry
      Using 4 Bessel functions for this wfc, rho(0) = 0.001
      This function has    0 nodes for 0 < r <    2.883

      Wfc   3D  rcut= 1.296  Estimated cut-off energy=      137.82 Ry
      This function has    0 nodes for 0 < r <    1.296


(note the large difference between the estimated cutoff for the s and
the d channel! Of course, it is only the latter the ``problem'' one 
here); and look at the final consistency check:

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     4S   1( 2.00)       -0.32830       -0.32830        0.00000
     3 2     3D   1( 2.00)       -0.31302       -0.31302        0.00000
     2 1     4P   1( 0.00)       -0.10777       -0.10777        0.00000


You should get exactly 0 (within numerical accuracy) in the columnn
at the right. 



As a further check, let's have a look at the logaritmic derivatives
and at pseudized Kohn-Sham orbitals. Logarithmic derivatives are written 
to files ld1.dlog and ld1ps.dlog, for AE and PS 
calculations respectively (file names can be changed using variable 
prefix). They can be plotted using for instance 
gnuplot and the following commands:

plot [-2:2][-20:20] 'ld1.dlog' u 1:2 w l lt 1, 'ld1.dlog' u 1:3 w l lt 2,\
                    'ld1.dlog' u 1:4 w l lt 3, 'ld1ps.dlog' u 1:2 lt 1, \
                  'ld1ps.dlog' u 1:3     lt 2, 'ld1ps.dlog' u 1:4 lt 3


PS orbitals and the corresponding AE ones are written to file 
ld1ps.wfc (PS on the left, AE on the right). They can be 
plotted using the following commands:

plot [0:5] 'ld1ps.wfc' u 1:2 lt 1    , 'ld1ps.wfc' u 1:3 lt 3    , \
           'ld1ps.wfc' u 1:4 lt 2    , 'ld1ps.wfc' u 1:5 lt 1 w l, \
           'ld1ps.wfc' u 1:6 lt 3 w l, 'ld1ps.wfc' u 1:7 lt 2 w l


One gets the following plots (AE=lines, PS=points; 
lt 1=red=s; lt 2=green=p; lt 3=blue=d; 
note that in the files, orbitals are ordered as given in input, 
logarithmic derivatives as s, p, d).








We observe that our PP seems to reproduce fairly well
the logarithmic derivatives, with deviations appearing only at 
relatively high (> 1 Ry) energies. AE and PS orbitals match
very well beyond the pseudization radii; the 3d orbital is 
slightly deformed, because we have chosen a relatively large 

rc(l=2) = 1.3 a.u.. It is easy to verify that a smaller

rc(l=2) yields a better 3d PS orbital, but also a harder
d potential: e.g., for 
rc(l=2) = 1.0 a.u., you get

      Wfc   3D  rcut= 1.009  Estimated cut-off energy=      225.64 Ry


Before proceding, it is wise to verify whether our PP has ``ghosts''.
Let us prepare the following input for the testing phase 
(note the variable iswitch=2 and the &test
namelist):

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   iswitch=2
 /
 &test
   file_pseudo='Ti.pbe-n-rrkj.UPF',
   nconf=1, configts(1)='3d2 4s2 4p0',
   ecutmin=50, ecutmax=200, decut=50
 /


This will solve the Kohn-Sham equation for the PP read from  
file_pseudo, for a single valence configuration
(nconf=1) listed in configts(1) (the ground state
in this case), using a base of spherical waves whose cutoff
(in Ry) ranges from ecutmin to ecutmax in steps of
decut. The initial part of the output looks good, but let us
look at the test with spherical waves, towards the end:

     Cutoff (Ry) :  200.0
                          N = 1       N = 2       N = 3
     E(L=0) =        -0.7483 Ry   -0.3282 Ry   -0.0042 Ry
     E(L=1) =        -0.1077 Ry    0.0192 Ry    0.0630 Ry
     E(L=2) =        -0.2961 Ry    0.0304 Ry    0.0654 Ry


The lowest levels found in this way should be the same1 
as those calculated from radial integration (see above). 
This is true for the 4p state (-0.1077 Ry), 
for the 3d state (-0.2961 Ry vs -0.31302 Ry, see footnote),
for the 4s state (-0.3282 Ry)....but note the spurious 4s 
level at -0.7483 Ry! Our PP has a ghost and is unusable. 



What should be do now? we may try to change the definition of the
local potential. We had chosen l = 1, let us try l = 2 and l = 0.
The former has the same pathology, the latter has no ghosts.
So our data for PP generation are as follows:

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   rlderiv=2.90, eminld=-2.0, emaxld=2.0, deld=0.01, nld=3,
   iswitch=3
 /
 &inputp
   pseudotype=1, nlcc=.true., lloc=0,
   file_pseudopw='Ti.pbe-n-rrkj.UPF',
 /
3
4P 2 1 0.00  0.00 2.9 2.9
3D 3 2 2.00  0.00 1.3 1.3
4S 1 0 2.00  0.00 2.9 2.9


(note lloc=0 and the 4s state at the end of the list). 
Let us plot again logarithmic derivatives and orbitals (they look 
quite the same as before) and run again the test with spherical 
waves. We get (see the last section in the output):

     Cutoff (Ry) :   50.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -0.3282 Ry   -0.0049 Ry    0.0361 Ry
     E(L=1) =        -0.1077 Ry    0.0192 Ry    0.0630 Ry
     E(L=2) =        -0.1469 Ry    0.0311 Ry    0.0682 Ry

     Cutoff (Ry) :  100.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -0.3282 Ry   -0.0049 Ry    0.0361 Ry
     E(L=1) =        -0.1077 Ry    0.0192 Ry    0.0630 Ry
     E(L=2) =        -0.2959 Ry    0.0303 Ry    0.0652 Ry
     Cutoff (Ry) :  150.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -0.3282 Ry   -0.0049 Ry    0.0361 Ry
     E(L=1) =        -0.1077 Ry    0.0192 Ry    0.0630 Ry
     E(L=2) =        -0.2961 Ry    0.0303 Ry    0.0652 Ry


This time the first column yields (with a small discrepancy for 3d)
the expected levels, and only those levels. It is wise to inspect
the second column as well for absence of suspiciously low levels: 
ghosts may appear also as spurious excited states close to occupied
states. Note how bad the energy for the 3d level is at 50 Ry.
At 100 Ry however we are close to convergence and at 150 Ry 
well converged, in agreement with the estimate given during 
the PP generation (138 Ry).



We have now our first candidate (i.e. not surely wrong) PP. 
In order to 1) verify if it really does the job, 2) quantify
its transferability, 3) quantify its hardness, and 4) improve 
it, if possible, we need to perform some more testing.





3.1.2 Testing




As a first idea of how good our PP is, let us verify how it
behaves on differente electronic configuration. The code
allows to test several configurations in the following way:

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   iswitch=2
 /
 &test
   file_pseudo='Ti.pbe-n-rrkj.UPF',
   nconf=9
   configts(1)='3d2 4s2 4p0'
   configts(2)='3d2 4s1 4p1'
   configts(3)='3d2 4s1 4p0'
   configts(4)='3d2 4s0 4p0'
   configts(5)='3d1 4s2 4p1'
   configts(6)='3d1 4s2 4p0'
   configts(7)='3d1 4s1 4p0'
   configts(8)='3d1 4s0 4p0'
   configts(9)='3d0 4s0 4p0'
/


here we have chosen 9 different valence configurations 
(the corresponding AE configurations are obtained by 
superimposing configts to core states in config).
Some of them are neutral, some are ionic, the first five leave
the 3d states unchanged, the last one is a completely ionized
Ti4+. For each configuration, the code writes results 
(e.g. orbitals) into files ld1N.* and ld1psN.*,
where N is the index of the configuration. A summary is written to
file ld1.test. For the first configuration, AE and PS 
eigenvalues and total energies are written:

     3 2     3D   1( 2.00)       -0.31302       -0.31302        0.00000
     1 0     4S   1( 2.00)       -0.32830       -0.32830        0.00000
     2 1     4P   1( 0.00)       -0.10777       -0.10777        0.00000
     Etot =   -1707.131006 Ry,    -853.565503 Ha,  -23226.698556 eV
     Etotps =    -9.748745 Ry,      -4.874372 Ha,    -132.638416 eV


(AE and PS eigenvalues are in this case the same, since this is the
reference configuration used to build the PP). For the following
configurations, AE and PS eigenvalues, plus total energy
differences2wrt configuration 1 are printed:

     3 2     3D   1( 2.00)       -0.40319       -0.40457        0.00138
     1 0     4S   1( 1.00)       -0.38394       -0.38420        0.00026
     2 1     4P   1( 1.00)       -0.15248       -0.15237       -0.00011
     dEtot_ae =       0.226061 Ry
     dEtot_ps =       0.226250 Ry,   Delta E=      -0.000189 Ry


The discrepancy between AE and PS energy differences (in this case,
wrt the ground state) as well as the discrepancies in AE and PS 
eigenvalues, are a measure of how transferrable a PP is. In this case,
the AE-PS discrepancy on 
$ \delta$E = E(4s14p13d2) - E(4s24p03d2)
(look at Delta E) is quite small, < 0.2 mRy, while the 
maximum discrepancy of the eigenvalues (rightmost column) $ \sim$ 1 mRy. 
These are very good results.
Unfortunately this is also a configuration that doesn't differ much
from the reference one. Let us see the other cases:

     3 2     3D   1( 2.00)       -0.83550       -0.83256       -0.00295
     1 0     4S   1( 1.00)       -0.76075       -0.76163        0.00088
     2 1     4P   1( 0.00)       -0.48549       -0.48617        0.00068
     dEtot_ae =       0.539968 Ry
     dEtot_ps =       0.540344 Ry,   Delta E=      -0.000376 Ry
 
     3 2     3D   1( 2.00)       -1.44648       -1.44538       -0.00110
     1 0     4S   1( 0.00)       -1.24186       -1.24652        0.00465
     2 1     4P   1( 0.00)       -0.91224       -0.91599        0.00375
     dEtot_ae =       1.537516 Ry
     dEtot_ps =       1.540285 Ry,   Delta E=      -0.002769 Ry
 
     3 2     3D   1( 1.00)       -0.68514       -0.74236        0.05722
     1 0     4S   1( 2.00)       -0.45729       -0.45802        0.00073
     2 1     4P   1( 1.00)       -0.18855       -0.18471       -0.00383
     dEtot_ae =       0.343391 Ry
     dEtot_ps =       0.371650 Ry,   Delta E=      -0.028259 Ry
 
     3 2     3D   1( 1.00)       -1.16621       -1.21438        0.04817
     1 0     4S   1( 2.00)       -0.87720       -0.87620       -0.00100
     2 1     4P   1( 0.00)       -0.56807       -0.56137       -0.00670
     dEtot_ae =       0.716203 Ry
     dEtot_ps =       0.739110 Ry,   Delta E=      -0.022907 Ry
 
     3 2     3D   1( 1.00)       -1.82248       -1.87471        0.05223
     1 0     4S   1( 1.00)       -1.39447       -1.39936        0.00489
     2 1     4P   1( 0.00)       -1.03942       -1.03465       -0.00476
     dEtot_ae =       1.848995 Ry
     dEtot_ps =       1.873240 Ry,   Delta E=      -0.024245 Ry
 
     3 2     3D   1( 1.00)       -2.54976       -2.61959        0.06983
     1 0     4S   1( 0.00)       -1.94361       -1.96745        0.02383
     2 1     4P   1( 0.00)       -1.53584       -1.54419        0.00835
     dEtot_ae =       3.518170 Ry
     dEtot_ps =       3.554733 Ry,   Delta E=      -0.036564 Ry
 
     3 2     3D   1( 0.00)       -3.84145       -3.95251        0.11106
     1 0     4S   1( 0.00)       -2.73793       -2.81405        0.07612
     2 1     4P   1( 0.00)       -2.25938       -2.28768        0.02831
     dEtot_ae =       6.699594 Ry
     dEtot_ps =       6.831938 Ry,   Delta E=      -0.132344 Ry

 
It is evident that configurations with 3d2 occupancy are well 
reproduced, with errors on total energy differences < 3 mRy and
on eigenvalues< 5 mRy. Configurations with different 3d occupancy,
however, have errors one order of magnitude higher. For the extreme
case of Ti4+, the error is $ \sim$ 0.1 Ry.



In order to better understand what is going on, let us have a
look at the AE vs PS orbitals and logarithmic derivatives for
configuration 9 (i.e. for the bare PP). Let us add a line
like this:

   rlderiv=2.90, eminld=-4.0, emaxld=0.0, deld=0.01, nld=3,


and plot files ld19ps.wfc, ld19.dlog,
ld19ps.dlog using gnuplot as above :








Both the orbitals and the logarithmic derivatives (note the 
different energy range) start to exhibit some visible
discrepancy now.



One can try to fiddle with all generation parameters,
better if one at the time, to see whether things improve.
Curiously enough, the pseudization radius for the core
correction, which in principle should be as small as
possible, seems to improve things if pushed slightly 
outwards (try rcore=2.0). Also surprisingly,
a smaller pseudization radius for the 3d state, 0.9 
or 1.0 a.u., doesn't bring any visible improvement 
to transferability
(but it increases a lot the required cutoff!).
Changing the pseudization radii for 4s and 4p states
doesn't affect much the results. 



A different local potential - a pseudized version 
of the total self-consistent potential - can be chosen 
by setting lloc=-1 and setting rcloc
to the desired pseudization radius (a.u.). For small 
rcloc ghosts re-appear;  rcloc=2.9
yields slighty better total energy differences but slightly worse
eigenvalues. Note that the PP so generated will also have a 
s projector, while the previous
ones had only p and d projectors. 



One could also generate the PP from a different electronic 
configuration. Since Ti tends to lose rather than to attract
electrons, it will be more easily found in a ionized state than
in the neutral one. One might for instance use the electronic
configuration of the Bachelet-Hamann-Schlüter paper[4]:

3d24s0.754p0.25. This however doesn't seem to improve
much. 



Finally we end up with these generation data:

 &input
   atom='Ti',  dft='PBE',  config='[Ar] 3d2 4s2 4p0',
   iswitch=3
 /
 &inputp
   pseudotype=1, nlcc=.true., rcore=2.0, lloc=0,
   file_pseudopw='Ti.pbe-n-rrkj.UPF'
 /
3
4P 2 1 0.00  0.00 2.9 2.9
3D 3 2 2.00  0.00 1.3 1.3
4S 1 0 2.00  0.00 2.9 2.9






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 Next: 3.2 Single-projector, norm-conserving, with
 Up: 3 A worked example:
 Previous: 3 A worked example:
     Contents 



paolo giannozzi
2014-05-28




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2.2 Type of pseudization



















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 Up: 2 Step-by-step Pseudopotential generation
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     Contents 






Subsections











2.2 Type of pseudization


The atomic package implements two different NC pseudization 
algorithms, both claiming to yield optimally smooth PP's:


    

  • Troullier-Martins [7] (TM) 

    • 

  • Rappe-Rabe-Kaxiras-Joannopoulos [9] (RRKJ).

    • 


Both algorithms replace atomic orbitals in the core region 
with smooth nodeless pseudo-orbitals. The TM method uses an
exponential of a polynomial (see Appendix B); the RRKJ method 
uses three or four Bessel functions for the pseudo-orbitals in
the core region. The former is very robust. The latter may 
occasionally fail to produce the required nodeless pseudo-orbital.
If this happens, first try to force the usage of four Bessel functions
(this is achieved by setting a  small nonzero value of 
the charge density at the origin, variable rho0:
unfortunately it works only for s states).



Second-row elements N, O, F, 3d transition metals, rare earths, 
are typically ``hard'' atoms, i.e. described by NC PP's requiring
a high PW cutoff. These atoms are characterized by 2p (N, O, F), 
3d (transition metals), 4f (rare earths) valence states with no 
orthogonalization to core states of the same l and no nodes.
In addition, as mentioned in Secs.2.1.2 and 2.1.3, 
there are case in which you may be forced to include semicore states
in valence, thus making the PP hard (or even harder).  
In all such cases, one should consider 
ultrasoft pseudization, unless there is a good reason to stick
to NC-PP's. For the specific case of rare earths, however, remember 
that the problem of DFT reliability preempts the (tough) problem of 
generating a PP. With US-PP's one can give up the NC requirement
and get much softer PP's, at the price of introducing an augmentation 
charge that compensates for the missing charge. 



Currently, the atomic package generates US-PP's on top of
a ``hard'' NC-PP. In order to ensure sufficient transferability, 
at least two states per angular momentum l are required. 








2.2.1 Pseudization energies


If you stick to single-projector PP's (one potential per angular momentum 
l, i.e. one projector per l in the separable form), the choice of the 
electronic configuration automatically determines the reference states
to pseudize: for each l, the bound valence eigenstate is pseudized
at the corresponding eigenvalue. If no bound valence eigenstate exists,
one has to select a reference energy. The choice is rather arbitrary:
you may try something between than other valence bound state energies
and zero. 



If you have semicore states in valence, remember that for each l
only the state with lowest n can be used to generate a single-projector
PP. The atomic package requires that you explicitly specify the 
configuration for unscreening in the ``test'' configuration:
see the detailed input documentation.



It is possible to generate PP's by pseudizing atomic waves,
i.e. regular solutions of the radial Kohn-Sham equation, at any
energy. More than one such atomic waves of different energy can be
pseudized for the same l, resulting in a PP with more than one 
projector per l (directly produced in the separable form). Note
however that the implementation of multiple-projector PP's is
correct for US pseudization: NC pseudization is not properly done
(a generalized norm-conservation requirement is not accounted for).
US pseudization is achieved by
setting different NC and US pseudization radii (see Sec.2.2.2),








2.2.2 Pseudization radii




For NC pseudization, one has to choose, for each state to be pseudized,
a NC pseudization radius rc, at which the AE orbital and the 
corresponding NC-PP orbital match, with continuous first derivative 
at r = rc. For bound states, rc is typically at the outermost peak or 
somewhat larger. The larger the rc, the softer the potential 
(less PW needed in the calculations), but also the less transferable.
The rc may differ for different l; as a rule, one should avoid large
differences between the rc's, but this is not always possible. Also,
the rc cannot be smaller than the outermost node.



A big problem in NC-PP's is how strike a compromise between softness
and transferability, especially for difficult elements. The basic question:
``how much should I push rc outwards in order to have reasonable results 
with a reasonable PW cutoff''. has no clear-cut answer. The choice of rc 
at the outermost maximum for ``difficult'' elements (those described in 
Sec.2.2.1): typically 0.7-0.8 a.u, even less for 4f electrons, 
yields very hard PP's 
(more than 100 Ry needed in practical calculations). With a little bit of 
experience one can say that for second-row (2p) elements, 
rc = 1.1 - 1.2 
will yield reasonably good results for 50-70 Ry PW kinetic energy cutoff; 
for 3d transition metals, the same rc will require > 80 Ry cutoff
(highest l have slower convergence for the same rc). The above
estimates are for TM pseudization. RRKJ pseudization will yield an
estimate of the required cutoff.



For multiple-projectors PP's, the rc of unbound states may be chosen 
in the same range as for bound states. Use small rc and don't try to 
push them outwards: the
US pseudization will take care of softness. US pseudization radii can 
be chosen much larger than NC ones (e.g. 1.3÷ 1.5 a.u. for second-row
2p elements, 1.7÷ 2.2 a.u. for 3d transition metals), but do not
forget that the sum of the rc of two atoms should not exceed the typical
bond length of those atoms.



Note that it is the hardest atom that determines the PW cutoff in a
solid or molecule. Do not waste time trying to find optimally soft 
PP's for element X if element Y is harder then element X.





2.2.3 Choosing the local potential




As explained in Sec. 2.1.3, note 1, one needs in principle
angular momentum channels in PP's up to lc + 1. In the semilocal
form, the choice of a ''local'', l-independent potential is natural
and affects only seldom-important PW components with l > lc.
In PW calculations, however, a separable, fully nonlocal form - 
one in which the PP's is written as a local potential plus pr
ojectors - is used.
An arbitrary function can be added to the local potential and 
subtracted to all l components. Generally one exploits this 
arbitrariness to remove one l component using it as local potential.
The separable form can be either obtained by the Kleinman-Bylander
projection [10] applied to single-projector PP's, or directly 
produced using Vanderbilt's procedure [2] (for single-projector
PP's the two approaches are equivalent).



Unfortunately the separable form is not guaranteed to have the
correct ground state (unlike the semilocal form, which, by construction,
has the correct ground states): ``ghost'' states, having the wrong number 
of nodes, 
can appear among the occupied states or close to them, making the 
PP completely useless. This problem may show up in US-PP's as well.



The freedom in choosing the local part can (and usually must) be used 
in order to avoid the appearance of ghosts. For PW calculations it is 
convenient to choose as local part the highest l, because this removes
more projectors (2l + 1 per atom) than for low l. According to Murphy's 
law, this is also the choice that more often gives raise to problems, 
and one is forced to use a different l. Another possibility is to generate 
a local potential by pseudizing the AE potential.



Note that ghosts may not be visible to atomic codes based on radial
integration, since the algorithm discards states with the wrong number 
of nodes. Difficult convergence or mysterious errors are almost invariably
a sign tha there is something wrong with our PP. 
A simple and safe way to check for the presence of a ghost is to diagonalize 
the Kohn-Sham hamiltonian in a basis set of spherical Bessel functions. 
This can be done together with transferability tests
(see Sec.2.4)





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contents  


 Next: 2.3 Generating the pseudopotential
 Up: 2 Step-by-step Pseudopotential generation
 Previous: 2.1 Choosing the generation
     Contents 



paolo giannozzi
2014-05-28




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%%EOF
atomic/pseudo_library/0000755000077300007730000000000012341332543015645 5ustar  giannozzgiannozzatomic/pseudo_library/AAAREADME0000644000077300007730000000250212341332535017030 0ustar  giannozzgiannozzThis library collects inputs for the atomic code ld1.x.
The pseudopotentials are separated into four directories:

LDA/REL contains fully relativistic LDA pseudopotentials.
LDA/SR  contains scalar relativistic LDA pseudopotentials.
PBE/REL contains fully relativistic PBE-GGA pseudopotentials.
PBE/SR  contains scalar relativistic PBE-GGA pseudopotentials.

Some of these inputs have been used to generate the pseudopotentials
distributed with QUANTUM-ESPRESSO, others have been written 
recently and need extensive tests. Please help to improve this
library by testing these pseudopotentials, reporting strange or 
unexpected results, or by adding missing pseudopotentials.

These pseudopotentials are not optimized for systems under pressure.
For systems with short bonds you may try to decrease the core radii.
The pseudopotentials are not optimized with respect to the cut-off
energy. Often you can create smoother pseudopotentials by increasing the
core radii. The suggested cut-off for the kinetic energy is indicated in 
the pseudopotential file. Note that this is intended as a high accuracy
cut-off, often a smaller cut-off will suffice.

Be careful, this library is still experimental. 

ADC (August 2007)

NB: This library is now developed within the pslibrary project.
Please see the web page http://qe-forge.org/gf/project/pslibrary
atomic/pseudo_library/PBE/0000755000077300007730000000000012341332543016253 5ustar  giannozzgiannozzatomic/pseudo_library/PBE/REL/0000755000077300007730000000000012341332543016675 5ustar  giannozzgiannozzatomic/pseudo_library/PBE/REL/Sb.rel-pbe-rrkj.in0000644000077300007730000000064012341332535022065 0ustar  giannozzgiannozz &input
    title='Sb'
    zed=51.
    rel=2,
    config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=2,
   file_pseudopw='Sb.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
5P  2  1  2.00  0.00  2.70  2.70  0.50
5P  2  1  1.00  0.00  2.70  2.70  1.50
5D  3  2 -2.00  0.20  2.70  2.70  1.50
5D  3  2 -2.00  0.20  2.70  2.70  2.50
5S  1  0  2.00  0.00  1.90  1.90  0.50
atomic/pseudo_library/PBE/REL/Hg.rel-pbe-rrkjus.in0000644000077300007730000000076412341332535022436 0ustar  giannozzgiannozz &input
    title='Hg',
    zed=80.0,
    rel=2,
    config='[Xe] 4f14. 5d9.5 6s2 6p0.5',
    iswitch=3,
    dft='PBE'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Hg.rel-pbe-rrkjus.UPF',
    author='ADC',
 /
7
6P  2  1  0.50  0.00  3.20  3.20  0.50
6P  2  1  0.00  0.00  3.20  3.20  1.50
5D  3  2  4.00  0.00  1.80  2.40  1.50
5D  3  2  0.00 -0.50  1.80  2.40  1.50
5D  3  2  5.50  0.00  1.80  2.40  2.50
5D  3  2  0.00 -0.50  1.80  2.40  2.50
6S  1  0  2.00  0.00  2.30  2.30  0.50
atomic/pseudo_library/PBE/REL/Pb.rel-pbe-rrkjus.in0000644000077300007730000000076412341332535022441 0ustar  giannozzgiannozz &input
    title='Pb',
    zed=82.,
    rel=2,
    config='[Xe] 4f14.0 5d10.0 6s2.0 6p2.0 ',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Pb.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
7
6P  2  1  2.00  0.00  2.90  2.90  0.50
6P  2  1  0.00  0.00  3.00  3.00  1.50
5D  3  2  4.00  0.00  1.70  2.20  1.50
5D  3  2  0.00 -1.30  1.70  2.20  1.50
5D  3  2  6.00  0.00  1.70  2.20  2.50
5D  3  2  0.00 -1.30  1.70  2.20  2.50
6S  1  0  2.00  0.00  2.20  2.20  0.50
atomic/pseudo_library/PBE/REL/Rh.rel-pbe-rrkjus.in0000644000077300007730000000100212341332535022433 0ustar  giannozzgiannozz &input
    title='Rh',
    zed=45.,
    rel=2,
    config='[Kr] 4d7.0 5s2.0 5p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Rh.rel-pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
5P  2  1  0.00  0.00  2.40  2.40  0.5
5P  2  1  0.00  0.00  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.80  2.20  1.5
4D  3  2  0.00 -0.30  1.80  2.20  1.5
4D  3  2  3.00  0.00  1.80  2.20  2.5
4D  3  2  0.00 -0.30  1.80  2.20  2.5
5S  1  0  2.00  0.00  2.20  2.20  0.5
atomic/pseudo_library/PBE/REL/Ag.rel-pbe-rrkjus.in0000644000077300007730000000074112341332535022422 0ustar  giannozzgiannozz &input
    title='Ag'
    zed=47.
    rel=2,
    config='[Kr] 4d10.0 5s1.0 5p0.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ag.rel-pbe-rrkjus.UPF',
   author='ADC'
 /
7
5P  2  1  0.00  0.00  2.50  2.50  0.5
5P  2  1  0.00  0.00  2.50  2.50  1.5
4D  3  2  4.00  0.00  1.80  2.40  1.5
4D  3  2  0.00 -0.30  1.80  2.40  1.5
4D  3  2  6.00  0.00  1.80  2.40  2.5
4D  3  2  0.00 -0.30  1.80  2.40  2.5
5S  1  0  1.00  0.00  2.30  2.30  0.5
atomic/pseudo_library/PBE/REL/P.rel-pbe-rrkj.in0000644000077300007730000000063312341332535021722 0ustar  giannozzgiannozz &input
    title='P',
    zed=15.0,
    rel=2,
    config='[Ne] 3s2.0 3p3.0 3d-2.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='P.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.10  2.10  0.50
3P  2  1  2.00  0.00  2.30  2.30  0.50
3P  2  1  1.00  0.00  2.30  2.30  1.50
3D  3  2 -2.00  0.25  2.10  2.10  1.50
3D  3  2 -2.00  0.25  2.10  2.10  2.50
atomic/pseudo_library/PBE/REL/Au.rel-pbe-rrkjus.in0000644000077300007730000000076112341332535022442 0ustar  giannozzgiannozz &input
    title='Au',
    zed=79.0,
    rel=2,
    config='[Xe] 4f14. 5d10 6s1 6p0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Au.rel-pbe-rrkjus.UPF',
    author='ADC',
 /
7
6P  2  1  0.00  0.00  3.30  3.30  0.50
6P  2  1  0.00  0.00  3.30  3.30  1.50
5D  3  2  4.00  0.00  1.80  2.40  1.50
5D  3  2  0.00 -0.30  1.80  2.40  1.50
5D  3  2  6.00  0.00  1.80  2.40  2.50
5D  3  2  0.00 -0.30  1.80  2.40  2.50
6S  1  0  1.00  0.00  2.50  2.50  0.50
atomic/pseudo_library/PBE/REL/C.rel-pbe-rrkjus.in0000644000077300007730000000101212341332535022245 0ustar  giannozzgiannozz &input
    title='C',
    zed=6.0,
    rel=2,
    iswitch=3,
    config='[He] 2s2.0 2p2.0 3d-2.0',
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='C.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.40  1.60  0.5
2S  1  0  0.00  0.05  1.40  1.60  0.5
2P  2  1  2.00  0.00  1.30  1.60  0.5
2P  2  1  0.00  0.05  1.30  1.60  0.5
2P  2  1  0.00  0.00  1.30  1.60  1.5
2P  2  1  0.00  0.05  1.30  1.60  1.5
3D  3  2 -2.00  0.15  1.30  1.30  1.5
3D  3  2 -2.00  0.15  1.30  1.30  2.5
atomic/pseudo_library/PBE/REL/Ir.rel-pbe-rrkjus.in0000644000077300007730000000101112341332535022434 0ustar  giannozzgiannozz &input
    title='Ir',
    zed=77.,
    rel=2,
    iswitch=3,
    config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ir.rel-pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
6P  2  1  0.00 -0.10  3.70  3.70  0.5
6P  2  1  0.00 -0.10  3.70  3.70  1.5
5D  3  2  4.00  0.00  1.90  2.30  1.5
5D  3  2  0.00 -0.20  1.90  2.30  1.5
5D  3  2  3.00  0.00  1.90  2.30  2.5
5D  3  2  0.00 -0.20  1.90  2.30  2.5
6S  1  0  2.00  0.00  2.50  2.50  0.5
atomic/pseudo_library/PBE/REL/F.rel-pbe-rrkjus.in0000644000077300007730000000102112341332535022250 0ustar  giannozzgiannozz &input
    title='F',
    zed=9.0,
    rel=2,
    config='[He] 2s2.0 2p5.0 3d-1.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='F.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.20  1.50  0.50
2S  1  0  0.00 -0.30  1.20  1.50  0.50
2P  2  1  2.00  0.00  1.20  1.50  0.50
2P  2  1  0.00 -0.35  1.20  1.50  0.50
2P  2  1  3.00  0.00  1.20  1.50  1.50
2P  2  1  0.00 -0.35  1.20  1.50  1.50
3D  3  2 -2.00  0.15  1.20  1.20  1.50
3D  3  2 -2.00  0.15  1.20  1.20  2.50
atomic/pseudo_library/PBE/REL/Ru.rel-pbe-rrkjus.in0000644000077300007730000000100212341332535022450 0ustar  giannozzgiannozz &input
    title='Ru',
    zed=44.,
    rel=2,
    config='[Kr] 4d6.0 5s2.0 5p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ru.rel-pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
5P  2  1  0.00  0.70  2.40  2.40  0.5
5P  2  1  0.00  0.70  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.90  2.20  1.5
4D  3  2  0.00 -0.30  1.90  2.20  1.5
4D  3  2  2.00  0.00  1.90  2.20  2.5
4D  3  2  0.00 -0.30  1.90  2.20  2.5
5S  1  0  2.00  0.00  2.30  2.30  0.5
atomic/pseudo_library/PBE/REL/Br.rel-pbe-rrkj.in0000644000077300007730000000064012341332535022064 0ustar  giannozzgiannozz &input
    title='Br'
    zed=35.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Br.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.00  2.00  0.50
4P  2  1  2.00  0.00  1.80  1.80  0.50
4P  2  1  3.00  0.00  1.80  1.80  1.50
4D  3  2 -2.00  0.20  1.80  1.80  1.50
4D  3  2 -2.00  0.20  1.80  1.80  2.50
atomic/pseudo_library/PBE/REL/Os.rel-pbe-rrkjus.in0000644000077300007730000000101112341332535022443 0ustar  giannozzgiannozz &input
    title='Os',
    zed=76.,
    rel=2,
    iswitch=3,
    config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Os.rel-pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
6P  2  1  0.00  0.00  2.60  2.60  0.5
6P  2  1  0.00  0.00  2.60  2.60  1.5
5D  3  2  4.00  0.00  1.90  2.30  1.5
5D  3  2  0.00 -0.20  1.90  2.30  1.5
5D  3  2  2.00  0.00  1.90  2.30  2.5
5D  3  2  0.00 -0.20  1.90  2.30  2.5
6S  1  0  2.00  0.00  2.50  2.50  0.5
atomic/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in0000644000077300007730000000054112341332535022260 0ustar  giannozzgiannozz &input
    title='H'
    zed=1.0
    rel=2,
    config='1s1.0 2p-1'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=1,
   pseudotype=3,
   file_pseudopw='H.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
4
1S  1  0  1.00  0.00  1.00  1.10  0.5
1S  1  0  0.00 -0.10  1.00  1.10  0.5
2P  2  1  0.00  0.10  1.10  1.10  0.5
2P  2  1  0.00  0.10  1.10  1.10  1.5
atomic/pseudo_library/PBE/REL/Cl.rel-pbe-rrkj.in0000644000077300007730000000064312341332535022062 0ustar  giannozzgiannozz &input
     title='Cl',
     zed=17.0,
     rel=2,
     config='[Ne] 3s2.0 3p5.0 3d-2.0'
     iswitch=3,
     dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Cl.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  1.80  1.80  0.50
3P  2  1  2.00  0.00  2.10  2.10  0.50
3P  2  1  3.00  0.00  2.10  2.10  1.50
3D  3  2 -2.00  0.45  1.70  1.70  1.50
3D  3  2 -2.00  0.45  1.70  1.70  2.50
atomic/pseudo_library/PBE/REL/Pd.rel-pbe-rrkjus.in0000644000077300007730000000100012341332535022423 0ustar  giannozzgiannozz &input
    title='Pd',
    zed=46.,
    rel=2,
    config='[Kr] 4d9.0 5s1.0 5p0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Pd.rel-pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
5P  2  1  0.00  0.00  2.40  2.40  0.5
5P  2  1  0.00  0.00  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.80  2.40  1.5
4D  3  2  0.00 -0.20  1.80  2.40  1.5
4D  3  2  5.00  0.00  1.80  2.40  2.5
4D  3  2  0.00 -0.20  1.80  2.40  2.5
5S  1  0  1.00  0.00  2.40  2.40  0.5
atomic/pseudo_library/PBE/REL/Si.rel-pbe-rrkj.in0000644000077300007730000000063012341332535022073 0ustar  giannozzgiannozz &input
    title='Si',
    zed=14.0,
    rel=2,
    config="[Ne] 3s2.0 3p2.0 3d-2.0"
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Si.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.20  2.20  0.5
3P  2  1  2.00  0.00  2.40  2.40  0.5
3P  2  1  0.00  0.00  2.40  2.40  1.5
3D  3  2 -2.00  0.20  2.40  2.40  1.5
3D  3  2 -2.00  0.20  2.40  2.40  2.5
atomic/pseudo_library/PBE/REL/make_ps0000755000077300007730000000057712341332535020254 0ustar  giannozzgiannozz#!/bin/bash

PWDIR='../../../..'
work=./WORK
. $PWDIR/examples/environment_variables
BIN_DIR=$PWDIR/bin

mkdir $work >& /dev/null
rm -f $work/*
mkdir PSEUDOPOTENTIALS >& /dev/null

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

for atom in *.in ; do
    $ld1_command < $atom > $work/$atom.out
done

mv *.UPF PSEUDOPOTENTIALS
\rm -f ld1* 
atomic/pseudo_library/PBE/REL/Cd.rel-pbe-rrkjus.in0000644000077300007730000000076012341332535022422 0ustar  giannozzgiannozz &input
    title='Cd'
    zed=48.
    rel=2,
    config='[Kr] 4d9.5 5s2.0 5p0.5'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Cd.rel-pbe-rrkjus.UPF',
   nlcc=.true.
   author='ADC',
 /
7
5P  2  1  0.50  0.00  2.80  2.80  0.5
5P  2  1  0.00  0.00  2.80  2.80  1.5
4D  3  2  4.00  0.00  1.60  2.10  1.5
4D  3  2  0.00 -0.50  1.60  2.10  1.5
4D  3  2  5.50  0.00  1.60  2.10  2.5
4D  3  2  0.00 -0.50  1.60  2.10  2.5
5S  1  0  2.00  0.00  2.10  2.10  0.5
atomic/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in0000644000077300007730000000102312341332535022572 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=2,
    config='[He] 2s2.0 2p4.0 3d-1.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.rel-pbe-rrkjus_h.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.20  1.30  0.50
2S  1  0  0.00  0.05  1.20  1.30  0.50
2P  2  1  2.00  0.00  1.20  1.30  0.50
2P  2  1  0.00  0.05  1.20  1.30  0.50
2P  2  1  2.00  0.00  1.20  1.30  1.50
2P  2  1  0.00  0.05  1.20  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  2.50
atomic/pseudo_library/PBE/REL/clean0000755000077300007730000000012612341332535017705 0ustar  giannozzgiannozz\rm -f *.UPF ld1* *.out CRASH >& /dev/null
\rm -rf WORK PSEUDOPOTENTIALS >& /dev/null
atomic/pseudo_library/PBE/REL/Se.rel-pbe-rrkj.in0000644000077300007730000000064012341332535022070 0ustar  giannozzgiannozz &input
    title='Se'
    zed=34.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Se.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.10  2.10  0.50
4P  2  1  2.00  0.00  2.30  2.30  0.50
4P  2  1  2.00  0.00  2.30  2.30  1.50
4D  3  2 -2.00  0.20  2.30  2.30  1.50
4D  3  2 -2.00  0.20  2.30  2.30  2.50
atomic/pseudo_library/PBE/REL/As.rel-pbe-rrkj.in0000644000077300007730000000064012341332535022064 0ustar  giannozzgiannozz &input
    title='As'
    zed=33.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='As.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.50  2.50  0.50
4P  2  1  2.00  0.00  2.30  2.30  0.50
4P  2  1  1.00  0.00  2.30  2.30  1.50
4D  3  2 -2.00 -0.05  2.40  2.40  1.50
4D  3  2 -2.00 -0.05  2.40  2.40  2.50
atomic/pseudo_library/PBE/REL/B.rel-pbe-rrkjus.in0000644000077300007730000000101212341332535022244 0ustar  giannozzgiannozz &input
    title='B',
    zed=5.0,
    rel=2,
    iswitch=3,
    config='[He] 2s2.0 2p1.0 3d-2.0',
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='B.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.70  1.90  0.5
2S  1  0  0.00  0.05  1.70  1.90  0.5
2P  2  1  1.00  0.00  1.60  1.80  0.5
2P  2  1  0.00  0.05  1.60  1.80  0.5
2P  2  1  0.00  0.00  1.60  1.80  1.5
2P  2  1  0.00  0.05  1.60  1.80  1.5
3D  3  2 -2.00  0.15  1.60  1.60  1.5
3D  3  2 -2.00  0.15  1.60  1.60  2.5
atomic/pseudo_library/PBE/REL/N.rel-pbe-rrkjus.in0000644000077300007730000000105612341332535022270 0ustar  giannozzgiannozz &input
    title='N',
    zed=7.0,
    rel=2,
    config='[He] 2s2.0 2p3.0 3d-2.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='N.rel-pbe-rrkjus.UPF',
   author='ADC'
   nlcc=.true.,
   rcore=0.7,
 /
8
2S  1  0  2.00  0.00  1.30  1.60  0.50
2S  1  0  0.00  0.05  1.30  1.60  0.50
2P  2  1  2.00  0.00  1.30  1.60  0.50
2P  2  1  0.00  0.05  1.30  1.60  0.50
2P  2  1  1.00  0.00  1.30  1.60  1.50
2P  2  1  0.00  0.05  1.30  1.60  1.50
3D  3  2 -2.00  0.15  1.30  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  2.50
atomic/pseudo_library/PBE/REL/S.rel-pbe-rrkj.in0000644000077300007730000000062512341332535021726 0ustar  giannozzgiannozz &input
    title='S',
    zed=16.0,
    rel=2,
    config='[Ne] 3s2 3p4 3d-1'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='S.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  1.90  1.90  0.50
3P  2  1  2.00  0.00  2.10  2.10  0.50
3P  2  1  2.00  0.00  2.10  2.10  1.50
3D  3  2 -2.00  0.25  1.90  1.90  1.50
3D  3  2 -2.00  0.25  1.90  1.90  2.50
atomic/pseudo_library/PBE/REL/O.rel-pbe-rrkjus.in0000644000077300007730000000102112341332535022261 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=2,
    config='[He] 2s2.0 2p4.0 3d-2.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.rel-pbe-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.40  1.60  0.50
2S  1  0  0.00  0.05  1.40  1.60  0.50
2P  2  1  2.00  0.00  1.40  1.60  0.50
2P  2  1  0.00  0.05  1.40  1.60  0.50
2P  2  1  2.00  0.00  1.40  1.60  1.50
2P  2  1  0.00  0.05  1.40  1.60  1.50
3D  3  2 -2.00  0.15  1.40  1.40  1.50
3D  3  2 -2.00  0.15  1.40  1.40  2.50
atomic/pseudo_library/PBE/REL/Al.rel-pbe-rrkj.in0000644000077300007730000000062212341332535022055 0ustar  giannozzgiannozz &input
    title='Al',
    zed=13.0,
    rel=2,
    config='[Ne] 3s2 3p1 3d-1'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Al.rel-pbe-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.40  2.40  0.5
3P  2  1  1.00  0.00  2.70  2.70  0.5
3P  2  1  0.00  0.00  2.70  2.70  1.5
3D  3  2 -2.00  0.25  2.30  2.30  1.5
3D  3  2 -2.00  0.25  2.30  2.30  2.5
atomic/pseudo_library/PBE/SR/0000755000077300007730000000000012341332543016577 5ustar  giannozzgiannozzatomic/pseudo_library/PBE/SR/Ag.pbe-rrkjus.in0000644000077300007730000000054412341332535021545 0ustar  giannozzgiannozz &input
    title='Ag'
    zed=47.
    rel=1,
    config='[Kr] 4d10.0 5s1.0 5p0.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ag.pbe-rrkjus.UPF',
   author='ADC',
 /
4
5P  2  1  0.00  0.00  2.50  2.50  1
4D  3  2 10.00  0.00  1.80  2.40  1
4D  3  2  0.00 -0.30  1.80  2.40  1
5S  1  0  1.00  0.00  2.30  2.30  1
atomic/pseudo_library/PBE/SR/Se.pbe-rrkj.in0000644000077300007730000000050512341332535021212 0ustar  giannozzgiannozz &input
    title='Se'
    zed=34.
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Se.pbe-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.10  2.10  1
4P  2  1  4.00  0.00  2.30  2.30  1
4D  3  2 -2.00  0.20  2.30  2.30  1
atomic/pseudo_library/PBE/SR/Cd.pbe-rrkjus.in0000644000077300007730000000056312341332535021545 0ustar  giannozzgiannozz &input
    title='Cd'
    zed=48.
    rel=1,
    config='[Kr] 4d9.5 5s2.0 5p0.5'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Cd.pbe-rrkjus.UPF',
   nlcc=.true.,
   author='ADC',
 /
4
5P  2  1  0.50  0.00  2.80  2.80  1
4D  3  2  9.50  0.00  1.60  2.10  1
4D  3  2  0.00 -0.95  1.60  2.10  1
5S  1  0  2.00  0.00  2.10  2.10  1
atomic/pseudo_library/PBE/SR/Ru.pbe-rrkjus.in0000644000077300007730000000060412341332535021601 0ustar  giannozzgiannozz &input
    title='Ru',
    zed=44.,
    rel=1,
    config='[Kr] 4d6.0 5s2.0 5p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ru.pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
5P  2  1  0.00  0.70  2.40  2.40  1
4D  3  2  6.00  0.00  1.90  2.20  1
4D  3  2  0.00 -0.30  1.90  2.20  1
5S  1  0  2.00  0.00  2.30  2.30  1
atomic/pseudo_library/PBE/SR/C.pbe-rrkjus.in0000644000077300007730000000057712341332535021406 0ustar  giannozzgiannozz &input
   title='C',
   zed=6.0,
   rel=1,
   iswitch=3,
   config='[He] 2s2.0 2p2.0 3d-2.0',
   dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='C.pbe-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.40  1.60  
2S  1  0  0.00  0.05  1.40  1.60  
2P  2  1  2.00  0.00  1.30  1.60  
2P  2  1  0.00  0.05  1.30  1.60  
3D  3  2 -2.00  0.15  1.30  1.30  
atomic/pseudo_library/PBE/SR/Al.pbe-rrkj.in0000644000077300007730000000046312341332535021202 0ustar  giannozzgiannozz &input
    title='Al',
    zed=13.0,
    rel=1,
    config='[Ne] 3s2 3p1 3d-1'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Al.pbe-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.40  2.40
3P  2  1  1.00  0.00  2.70  2.70
3D  3  2 -2.00  0.25  2.30  2.30
atomic/pseudo_library/PBE/SR/As.pbe-rrkj.in0000644000077300007730000000050512341332535021206 0ustar  giannozzgiannozz &input
    title='As'
    zed=33.
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='As.pbe-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.50  2.50  1
4P  2  1  3.00  0.00  2.30  2.30  1
4D  3  2 -2.00 -0.05  2.40  2.40  1
atomic/pseudo_library/PBE/SR/Sn.pbe-rrkjus.in0000644000077300007730000000076612341332535021604 0ustar  giannozzgiannozz  &input
         atom='Sn',
         rel=1,
         iswitch=3,
         rlderiv=3.0,
         eminld=-4.0,
         emaxld=+2.0,
         deld=0.02,
         nld=3,
         config='[Kr] 4d10 5s2 5p2',
         dft='PBE'
  /
  &inputp
         pseudotype=3,
         lloc=0,
         file_pseudopw='Sn.pbe-d-rrkjus.UPF',
         rho0=0.001
         author='PG'
  /
4
5P  2  1  2.00  0.00  2.60  2.60
4D  3  2 10.00  0.00  1.60  2.00
4D  3  2  0.00 -1.70  1.60  2.00
5S  1  0  2.00  0.00  2.30  2.30
atomic/pseudo_library/PBE/SR/Hg.pbe-rrkjus.in0000644000077300007730000000055312341332535021554 0ustar  giannozzgiannozz &input
    title='Hg',
    zed=80.0,
    rel=1,
    config='[Xe] 4f14. 5d9.5 6s2 6p0.5',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Hg.pbe-rrkjus.UPF',
   author='ADC',
 /
4
6P  2  1  0.50  0.00  3.20  3.20  1
5D  3  2  9.50  0.00  1.80  2.40  1
5D  3  2  0.00 -0.70  1.80  2.40  1
6S  1  0  2.00  0.00  2.30  2.30  1
atomic/pseudo_library/PBE/SR/Mg.pbe-rrkj.in0000644000077300007730000000046512341332535021213 0ustar  giannozzgiannozz &input
    atom='Mg',
    rel=1,
    config='[Ne] 3s2 3p0 3d-1'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   nlcc=.true.,
   file_pseudopw='Mg.pbe-n-rrkj.UPF',
   author='PG',
 /
3
3S  1  0  2.00  0.00  2.50  2.50
3P  2  1  0.00  0.00  2.70  2.70
3D  3  2 -2.00  0.25  2.30  2.30
atomic/pseudo_library/PBE/SR/Rh.pbe-rrkjus.in0000644000077300007730000000060412341332535021564 0ustar  giannozzgiannozz &input
    title='Rh',
    zed=45.,
    rel=1,
    config='[Kr] 4d7.0 5s2.0 5p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Rh.pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
5P  2  1  0.00  0.00  2.40  2.40  1
4D  3  2  7.00  0.00  1.90  2.20  1
4D  3  2  0.00 -0.30  1.90  2.20  1
5S  1  0  2.00  0.00  2.20  2.20  1
atomic/pseudo_library/PBE/SR/Au.pbe-rrkj.in0000644000077300007730000000065312341332535021214 0ustar  giannozzgiannozz &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    dft='PBE'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=0,
   pseudotype=1,
   file_pseudopw='Au.pbe-rrkj.UPF',
   author='PG'
 /
3
6P  2  1  0.00  0.00  3.30  3.30  
5D  3  2 10.00  0.00  1.80  1.80  
6S  1  0  1.00  0.00  2.50  2.50  
! &test
!    ecutmin=20.0, ecutmax=80.0, decut=10.0
!    configts(1)='5d10 6s1 6p0'
! /
atomic/pseudo_library/PBE/SR/S.pbe-rrkj.in0000644000077300007730000000047512341332535021053 0ustar  giannozzgiannozz &input
     title='S',
     zed=16.0,
     rel=1,
     config='[Ne] 3s2.0 3p4.0 3d-2.0'
     iswitch=3,
     dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='S.pbe-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  1.90  1.90
3P  2  1  4.00  0.00  2.10  2.10
3D  3  2 -2.00  0.25  1.90  1.90
atomic/pseudo_library/PBE/SR/Sb.pbe-rrkj.in0000644000077300007730000000050512341332535021207 0ustar  giannozzgiannozz &input
    title='Sb'
    zed=51.
    rel=1,
    config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=2,
   file_pseudopw='Sb.pbe-rrkj.UPF',
   author='ADC',
 /
3
5P  2  1  3.00  0.00  2.70  2.70  1
5D  3  2 -2.00  0.20  2.70  2.70  1
5S  1  0  2.00  0.00  1.90  1.90  1
atomic/pseudo_library/PBE/SR/Si.pbe-rrkj.in0000644000077300007730000000047112341332535021220 0ustar  giannozzgiannozz &input
    title='Si',
    zed=14.0,
    rel=1,
    config="[Ne] 3s2.0 3p2.0 3d-2.0"
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.pbe-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.20  2.20
3P  2  1  2.00  0.00  2.40  2.40
3D  3  2 -2.00  0.20  2.40  2.40
atomic/pseudo_library/PBE/SR/O.pbe-rrkjus.in0000644000077300007730000000057312341332535021416 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=1,
    config='[He] 2s2.0 2p4.0 3d-2.0',
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.pbe-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.40  1.60
2S  1  0  0.00  0.05  1.40  1.60
2P  2  1  4.00  0.00  1.40  1.60
2P  2  1  0.00  0.05  1.40  1.60
3D  3  2 -2.00  0.15  1.40  1.40
atomic/pseudo_library/PBE/SR/Cd.pbe-rrkj.in0000644000077300007730000000062112341332535021170 0ustar  giannozzgiannozz &input
    atom='Cd',
    dft='PBE'
    iswitch=3,
    config='[Kr] 4d10 5s2 5p0'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
    pseudotype=1
    lloc=0
    file_pseudopw='Cd.pbe-rrkj.UPF'
    author='PG'
 /
3
5P  2  1  0.0  0.0 2.5  2.5
4D  3  2 10.0  0.0 1.6  1.6
5S  1  0  2.0  0.0 2.1  2.1
! &test
!    ecutmin=30.0, ecutmax=80.0, decut=10.0
!    configts(1)='4d10 5s2 5p0'
! /
atomic/pseudo_library/PBE/SR/make_ps0000755000077300007730000000057712341332535020156 0ustar  giannozzgiannozz#!/bin/bash

PWDIR='../../../..'
work=./WORK
. $PWDIR/examples/environment_variables
BIN_DIR=$PWDIR/bin

mkdir $work >& /dev/null
rm -f $work/*
mkdir PSEUDOPOTENTIALS >& /dev/null

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

for atom in *.in ; do
    $ld1_command < $atom > $work/$atom.out
done

mv *.UPF PSEUDOPOTENTIALS
\rm -f ld1* 
atomic/pseudo_library/PBE/SR/Cl.pbe-rrkj.in0000644000077300007730000000047212341332535021204 0ustar  giannozzgiannozz &input
    title='Cl',
    zed=17.0,
    rel=1,
    config='[Ne] 3s2.0 3p5.0 3d-1.0',
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Cl.pbe-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  1.80  1.80
3P  2  1  5.00  0.00  2.10  2.10
3D  3  2 -2.00  0.45  1.70  1.70
atomic/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in0000644000077300007730000000057512341332535021727 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=1,
    config='[He] 2s2.0 2p4.0 3d-2.0',
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.pbe-rrkjus_h.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.20  1.30
2S  1  0  0.00  0.05  1.20  1.30
2P  2  1  4.00  0.00  1.20  1.30
2P  2  1  0.00  0.05  1.20  1.30
3D  3  2 -2.00  0.15  1.30  1.30
atomic/pseudo_library/PBE/SR/F.pbe-rrkjus.in0000644000077300007730000000057212341332535021404 0ustar  giannozzgiannozz &input
    title='F',
    zed=9.0,
    rel=1,
    config='[He] 2s2.0 2p5.0 3d-1.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='F.pbe-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.20  1.50
2S  1  0  0.00 -0.30  1.20  1.50
2P  2  1  5.00  0.00  1.20  1.50
2P  2  1  0.00 -0.35  1.20  1.50
3D  3  2 -2.00  0.15  1.20  1.20
atomic/pseudo_library/PBE/SR/N.pbe-rrkjus.in0000644000077300007730000000063012341332535021407 0ustar  giannozzgiannozz &input
    title='N',
    zed=7.0,
    rel=1,
    config='[He] 2s2.0 2p3.0 3d-2.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='N.pbe-rrkjus.UPF',
   author='ADC',
   nlcc=.true.,
   rcore=0.7,
 /
5
2S  1  0  2.00  0.00  1.30  1.60
2S  1  0  0.00  0.05  1.30  1.60
2P  2  1  3.00  0.00  1.30  1.60
2P  2  1  0.00  0.05  1.30  1.60
3D  3  2 -2.00  0.15  1.30  1.30
atomic/pseudo_library/PBE/SR/Au.pbe-rrkjus.in0000644000077300007730000000054412341332535021563 0ustar  giannozzgiannozz &input
    title='Au',
    zed=79.0,
    rel=1,
    config='[Xe] 4f14. 5d10 6s1 6p0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Au.pbe-rrkjus.UPF',
   author='ADC',
 /
4
6P  2  1  0.00  0.00  3.30  3.30  
5D  3  2 10.00  0.00  1.80  2.40  
5D  3  2  0.00 -0.30  1.80  2.40  
6S  1  0  1.00  0.00  2.50  2.50  
atomic/pseudo_library/PBE/SR/Br.pbe-rrkj.in0000644000077300007730000000050712341332535021210 0ustar  giannozzgiannozz &input
    title='Br',
    zed=35.,
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Br.pbe-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.00  2.00  1
4P  2  1  5.00  0.00  1.80  1.80  1
4D  3  2 -2.00  0.20  1.80  1.80  1
atomic/pseudo_library/PBE/SR/Pb.pbe-rrkjus.in0000644000077300007730000000055712341332535021563 0ustar  giannozzgiannozz &input
    title='Pb'
    zed=82.
    rel=1,
    config='[Xe] 4f14.0 5d10.0 6s2.0 6p2.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Pb.pbe-rrkjus.UPF',
    author='ADC',
 /
4
6P  2  1  2.00  0.00  2.90  2.90  1
5D  3  2 10.00  0.00  1.70  2.20  1
5D  3  2  0.00 -1.30  1.70  2.20  1
6S  1  0  2.00  0.00  2.20  2.20  1
atomic/pseudo_library/PBE/SR/clean0000755000077300007730000000012612341332535017607 0ustar  giannozzgiannozz\rm -f *.UPF ld1* *.out CRASH >& /dev/null
\rm -rf WORK PSEUDOPOTENTIALS >& /dev/null
atomic/pseudo_library/PBE/SR/Pd.pbe-rrkjus.in0000644000077300007730000000060412341332535021556 0ustar  giannozzgiannozz &input
    zed=46.,
    title='Pd',
    rel=1,
    config='[Kr] 4d9.0 5s1.0 5p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   file_pseudopw='Pd.pbe-rrkjus.UPF',
   pseudotype=3,
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
5P  2  1  0.00  0.00  2.40  2.40  1
4D  3  2  9.00  0.00  1.80  2.40  1
4D  3  2  0.00 -0.20  1.80  2.40  1
5S  1  0  1.00  0.00  2.40  2.40  1
atomic/pseudo_library/PBE/SR/B.pbe-rrkjus.in0000644000077300007730000000060512341332535021375 0ustar  giannozzgiannozz &input
    title='B',
    zed=5.0,
    rel=1,
    iswitch=3,
    config='[He] 2s2.0 2p1.0 3d-2.0',
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='B.pbe-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.70  1.80  
2S  1  0  0.00  0.05  1.70  1.80  
2P  2  1  1.00  0.00  1.30  1.60  
2P  2  1  0.00  0.05  1.30  1.60  
3D  3  2 -2.00  0.15  1.30  1.30  
atomic/pseudo_library/PBE/SR/H.pbe-rrkjus.in0000644000077300007730000000046012341332535021402 0ustar  giannozzgiannozz &input
    title='H'
    zed=1.0
    rel=1,
    config='1s1.0 2p-1.0'
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=1,
   pseudotype=3,
   file_pseudopw='H.pbe-rrkjus.UPF',
   author='ADC',
 /
3
1S  1  0  1.00  0.00  1.00  1.10  
1S  1  0  0.00 -0.10  1.00  1.10  
2P  2  1  0.00  0.10  1.10  1.10  
atomic/pseudo_library/PBE/SR/P.pbe-rrkj.in0000644000077300007730000000046712341332535021051 0ustar  giannozzgiannozz &input
    title='P',
    zed=15.0,
    rel=1,
    config='[Ne] 3s2.0 3p3.0 3d-2.0'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='P.pbe-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.10  2.10
3P  2  1  3.00  0.00  2.30  2.30
3D  3  2 -2.00  0.25  2.10  2.10
atomic/pseudo_library/PBE/SR/Os.pbe-rrkjus.in0000644000077300007730000000061312341332535021574 0ustar  giannozzgiannozz &input
    title='Os',
    zed=76.,
    rel=1,
    iswitch=3,
    config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Os.pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
6P  2  1  0.00  0.00  2.60  2.60  1
5D  3  2  6.00  0.00  1.90  2.30  1
5D  3  2  0.00 -0.20  1.90  2.30  1
6S  1  0  2.00  0.00  2.50  2.50  1
atomic/pseudo_library/PBE/SR/Ir.pbe-rrkjus.in0000644000077300007730000000061312341332535021565 0ustar  giannozzgiannozz &input
    title='Ir',
    zed=77.,
    rel=1,
    config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ir.pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
6P  2  1  0.00 -0.10  3.60  3.60  1
5D  3  2  7.00  0.00  1.90  2.30  1
5D  3  2  0.00 -0.20  1.90  2.30  1
6S  1  0  2.00  0.00  2.70  2.70  1
atomic/pseudo_library/LDA/0000755000077300007730000000000012341332543016245 5ustar  giannozzgiannozzatomic/pseudo_library/LDA/REL/0000755000077300007730000000000012341332543016667 5ustar  giannozzgiannozzatomic/pseudo_library/LDA/REL/Pb.rel-pz-rrkjus.in0000644000077300007730000000076312341332533022313 0ustar  giannozzgiannozz &input
    title='Pb',
    zed=82.,
    rel=2,
    config='[Xe] 4f14.0 5d10.0 6s2.0 6p2.0 ',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Pb.rel-pz-rrkjus.UPF',
   author='ADC',
 /
7
6P  2  1  2.00  0.00  2.90  2.90  0.50
6P  2  1  0.00  0.00  3.00  3.00  1.50
5D  3  2  4.00  0.00  1.70  2.20  1.50
5D  3  2  0.00 -1.30  1.70  2.20  1.50
5D  3  2  6.00  0.00  1.70  2.20  2.50
5D  3  2  0.00 -1.30  1.70  2.20  2.50
6S  1  0  2.00  0.00  2.20  2.20  0.50
atomic/pseudo_library/LDA/REL/Au.rel-pz-rrkjus.in0000644000077300007730000000076012341332533022314 0ustar  giannozzgiannozz &input
    title='Au',
    zed=79.0,
    rel=2,
    config='[Xe] 4f14. 5d10 6s1 6p0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Au.rel-pz-rrkjus.UPF',
    author='ADC',
 /
7
6P  2  1  0.00  0.00  3.30  3.30  0.50
6P  2  1  0.00  0.00  3.30  3.30  1.50
5D  3  2  4.00  0.00  1.80  2.40  1.50
5D  3  2  0.00 -0.30  1.80  2.40  1.50
5D  3  2  6.00  0.00  1.80  2.40  2.50
5D  3  2  0.00 -0.30  1.80  2.40  2.50
6S  1  0  1.00  0.00  2.50  2.50  0.50
atomic/pseudo_library/LDA/REL/Si.rel-pz-rrkj.in0000644000077300007730000000062712341332533021754 0ustar  giannozzgiannozz &input
    title='Si',
    zed=14.0,
    rel=2,
    config="[Ne] 3s2.0 3p2.0 3d-2.0"
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Si.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.20  2.20  0.5
3P  2  1  2.00  0.00  2.40  2.40  0.5
3P  2  1  0.00  0.00  2.40  2.40  1.5
3D  3  2 -2.00  0.20  2.40  2.40  1.5
3D  3  2 -2.00  0.20  2.40  2.40  2.5
atomic/pseudo_library/LDA/REL/Sb.rel-pz-rrkj.in0000644000077300007730000000063712341332533021746 0ustar  giannozzgiannozz &input
    title='Sb'
    zed=51.
    rel=2,
    config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=2,
   file_pseudopw='Sb.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
5P  2  1  2.00  0.00  2.70  2.70  0.50
5P  2  1  1.00  0.00  2.70  2.70  1.50
5D  3  2 -2.00  0.20  2.70  2.70  1.50
5D  3  2 -2.00  0.20  2.70  2.70  2.50
5S  1  0  2.00  0.00  1.90  1.90  0.50
atomic/pseudo_library/LDA/REL/Os.rel-pz-rrkjus.in0000644000077300007730000000101012341332533022315 0ustar  giannozzgiannozz &input
    title='Os',
    zed=76.,
    rel=2,
    iswitch=3,
    config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Os.rel-pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
6P  2  1  0.00  0.00  2.60  2.60  0.5
6P  2  1  0.00  0.00  2.60  2.60  1.5
5D  3  2  4.00  0.00  1.90  2.30  1.5
5D  3  2  0.00 -0.20  1.90  2.30  1.5
5D  3  2  2.00  0.00  1.90  2.30  2.5
5D  3  2  0.00 -0.20  1.90  2.30  2.5
6S  1  0  2.00  0.00  2.50  2.50  0.5
atomic/pseudo_library/LDA/REL/B.rel-pz-rrkjus.in0000644000077300007730000000101112341332533022116 0ustar  giannozzgiannozz &input
    title='B',
    zed=5.0,
    rel=2,
    iswitch=3,
    config='[He] 2s2.0 2p1.0 3d-2.0',
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='B.rel-pz-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.30  1.60  0.5
2S  1  0  0.00  0.05  1.30  1.60  0.5
2P  2  1  1.00  0.00  1.30  1.60  0.5
2P  2  1  0.00  0.05  1.30  1.60  0.5
2P  2  1  0.00  0.00  1.30  1.60  1.5
2P  2  1  0.00  0.05  1.30  1.60  1.5
3D  3  2 -2.00  0.15  1.30  1.30  1.5
3D  3  2 -2.00  0.15  1.30  1.30  2.5
atomic/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in0000644000077300007730000000102212341332533022444 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=2,
    config='[He] 2s2.0 2p4.0 3d-1.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.rel-pz-rrkjus_h.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.20  1.30  0.50
2S  1  0  0.00  0.05  1.20  1.30  0.50
2P  2  1  2.00  0.00  1.20  1.30  0.50
2P  2  1  0.00  0.05  1.20  1.30  0.50
2P  2  1  2.00  0.00  1.20  1.30  1.50
2P  2  1  0.00  0.05  1.20  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  2.50
atomic/pseudo_library/LDA/REL/S.rel-pz-rrkj.in0000644000077300007730000000062412341332533021600 0ustar  giannozzgiannozz &input
    title='S',
    zed=16.0,
    rel=2,
    config='[Ne] 3s2 3p4 3d-1'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='S.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  1.90  1.90  0.50
3P  2  1  2.00  0.00  2.10  2.10  0.50
3P  2  1  2.00  0.00  2.10  2.10  1.50
3D  3  2 -2.00  0.25  1.90  1.90  1.50
3D  3  2 -2.00  0.25  1.90  1.90  2.50
atomic/pseudo_library/LDA/REL/Cd.rel-pz-rrkjus.in0000644000077300007730000000075712341332533022303 0ustar  giannozzgiannozz &input
    title='Cd'
    zed=48.
    rel=2,
    config='[Kr] 4d9.5 5s2.0 5p0.5'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Cd.rel-pz-rrkjus.UPF',
   nlcc=.true.
   author='ADC',
 /
7
5P  2  1  0.50  0.00  2.80  2.80  0.5
5P  2  1  0.00  0.00  2.80  2.80  1.5
4D  3  2  4.00  0.00  1.60  2.10  1.5
4D  3  2  0.00 -0.50  1.60  2.10  1.5
4D  3  2  5.50  0.00  1.60  2.10  2.5
4D  3  2  0.00 -0.50  1.60  2.10  2.5
5S  1  0  2.00  0.00  2.10  2.10  0.5
atomic/pseudo_library/LDA/REL/P.rel-pz-rrkj.in0000644000077300007730000000062412341332533021575 0ustar  giannozzgiannozz &input
    title='P',
    zed=15.0,
    rel=2,
    config='[Ne] 3s2 3p3 3d-1'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='P.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.10  2.10  0.50
3P  2  1  2.00  0.00  2.30  2.30  0.50
3P  2  1  1.00  0.00  2.30  2.30  1.50
3D  3  2 -2.00  0.25  2.10  2.10  1.50
3D  3  2 -2.00  0.25  2.10  2.10  2.50
atomic/pseudo_library/LDA/REL/Pd.rel-pz-rrkjus.in0000644000077300007730000000077712341332533022322 0ustar  giannozzgiannozz &input
    zed=46.,
    title='Pd',
    rel=2,
    config='[Kr] 4d9.0 5s1.0 5p0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Pd.rel-pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
5P  2  1  0.00  0.00  2.40  2.40  0.5
5P  2  1  0.00  0.00  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.80  2.40  1.5
4D  3  2  0.00 -0.20  1.80  2.40  1.5
4D  3  2  5.00  0.00  1.80  2.40  2.5
4D  3  2  0.00 -0.20  1.80  2.40  2.5
5S  1  0  1.00  0.00  2.40  2.40  0.5
atomic/pseudo_library/LDA/REL/O.rel-pz-rrkjus.in0000644000077300007730000000102012341332533022133 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=2,
    config='[He] 2s2.0 2p4.0 3d-1.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.rel-pz-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.40  1.60  0.50
2S  1  0  0.00  0.05  1.40  1.60  0.50
2P  2  1  2.00  0.00  1.40  1.60  0.50
2P  2  1  0.00  0.05  1.40  1.60  0.50
2P  2  1  2.00  0.00  1.40  1.60  1.50
2P  2  1  0.00  0.05  1.40  1.60  1.50
3D  3  2 -2.00  0.15  1.40  1.40  1.50
3D  3  2 -2.00  0.15  1.40  1.40  2.50
atomic/pseudo_library/LDA/REL/Ir.rel-pz-rrkjus.in0000644000077300007730000000101012341332533022306 0ustar  giannozzgiannozz &input
    title='Ir',
    zed=77.,
    rel=2,
    config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ir.rel-pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
6P  2  1  0.00 -0.10  3.70  3.70  0.5
6P  2  1  0.00 -0.10  3.70  3.70  1.5
5D  3  2  4.00  0.00  1.90  2.30  1.5
5D  3  2  0.00 -0.20  1.90  2.30  1.5
5D  3  2  3.00  0.00  1.90  2.30  2.5
5D  3  2  0.00 -0.20  1.90  2.30  2.5
6S  1  0  2.00  0.00  2.70  2.70  0.5
atomic/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in0000644000077300007730000000054212341332533022134 0ustar  giannozzgiannozz &input
    title='H'
    zed=1.0
    rel=2,
    config='1s1.0 2p-1.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=1,
   pseudotype=3,
   file_pseudopw='H.rel-pz-rrkjus.UPF',
   author='ADC',
 /
4
1S  1  0  1.00  0.00  1.00  1.10  0.5
1S  1  0  0.00 -0.10  1.00  1.10  0.5
2P  2  1  0.00  0.10  1.10  1.10  0.5
2P  2  1  0.00  0.10  1.10  1.10  1.5
atomic/pseudo_library/LDA/REL/As.rel-pz-rrkj.in0000644000077300007730000000063712341332533021745 0ustar  giannozzgiannozz &input
    title='As'
    zed=33.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='As.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.50  2.50  0.50
4P  2  1  2.00  0.00  2.30  2.30  0.50
4P  2  1  1.00  0.00  2.30  2.30  1.50
4D  3  2 -2.00 -0.05  2.40  2.40  1.50
4D  3  2 -2.00 -0.05  2.40  2.40  2.50
atomic/pseudo_library/LDA/REL/make_ps0000755000077300007730000000057712341332533020244 0ustar  giannozzgiannozz#!/bin/bash

PWDIR='../../../..'
work=./WORK
. $PWDIR/examples/environment_variables
BIN_DIR=$PWDIR/bin

mkdir $work >& /dev/null
rm -f $work/*
mkdir PSEUDOPOTENTIALS >& /dev/null

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

for atom in *.in ; do
    $ld1_command < $atom > $work/$atom.out
done

mv *.UPF PSEUDOPOTENTIALS
\rm -f ld1* 
atomic/pseudo_library/LDA/REL/Hg.rel-pz-rrkjus.in0000644000077300007730000000076312341332533022310 0ustar  giannozzgiannozz &input
    title='Hg',
    zed=80.0,
    rel=2,
    config='[Xe] 4f14. 5d9.5 6s2 6p0.5',
    iswitch=3,
    dft='LDA'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Hg.rel-pz-rrkjus.UPF',
    author='ADC',
 /
7
6P  2  1  0.50  0.00  3.20  3.20  0.50
6P  2  1  0.00  0.00  3.20  3.20  1.50
5D  3  2  4.00  0.00  1.80  2.40  1.50
5D  3  2  0.00 -0.50  1.80  2.40  1.50
5D  3  2  5.50  0.00  1.80  2.40  2.50
5D  3  2  0.00 -0.50  1.80  2.40  2.50
6S  1  0  2.00  0.00  2.30  2.30  0.50
atomic/pseudo_library/LDA/REL/Ag.rel-pz-rrkjus.in0000644000077300007730000000074012341332533022274 0ustar  giannozzgiannozz &input
    title='Ag'
    zed=47.
    rel=2,
    config='[Kr] 4d10.0 5s1.0 5p0.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ag.rel-pz-rrkjus.UPF',
   author='ADC'
 /
7
5P  2  1  0.00  0.00  2.50  2.50  0.5
5P  2  1  0.00  0.00  2.50  2.50  1.5
4D  3  2  4.00  0.00  1.80  2.40  1.5
4D  3  2  0.00 -0.30  1.80  2.40  1.5
4D  3  2  6.00  0.00  1.80  2.40  2.5
4D  3  2  0.00 -0.30  1.80  2.40  2.5
5S  1  0  1.00  0.00  2.30  2.30  0.5
atomic/pseudo_library/LDA/REL/Br.rel-pz-rrkj.in0000644000077300007730000000063712341332533021745 0ustar  giannozzgiannozz &input
    title='Br'
    zed=35.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Br.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.00  2.00  0.50
4P  2  1  2.00  0.00  1.80  1.80  0.50
4P  2  1  3.00  0.00  1.80  1.80  1.50
4D  3  2 -2.00  0.20  1.80  1.80  1.50
4D  3  2 -2.00  0.20  1.80  1.80  2.50
atomic/pseudo_library/LDA/REL/C.rel-pz-rrkjus.in0000644000077300007730000000077612341332533022140 0ustar  giannozzgiannozz &input
  title='C',
  zed=6.0,
  rel=2,
  config='1s2.0 2s2.0 2p2.0 3d-2.0',
  iswitch=3,
  dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='C.rel-pz-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.30  1.60  0.5
2S  1  0  0.00  0.05  1.30  1.60  0.5
2P  2  1  2.00  0.00  1.30  1.60  0.5
2P  2  1  0.00  0.05  1.30  1.60  0.5
2P  2  1  0.00  0.00  1.30  1.60  1.5
2P  2  1  0.00  0.05  1.30  1.60  1.5
3D  3  2 -2.00  0.15  1.30  1.30  1.5
3D  3  2 -2.00  0.15  1.30  1.30  2.5
atomic/pseudo_library/LDA/REL/Se.rel-pz-rrkj.in0000644000077300007730000000063712341332533021751 0ustar  giannozzgiannozz &input
    title='Se'
    zed=34.
    rel=2,
    config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Se.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
4S  1  0  2.00  0.00  2.00  2.00  0.50
4P  2  1  2.00  0.00  2.20  2.20  0.50
4P  2  1  2.00  0.00  2.20  2.20  1.50
4D  3  2 -2.00  0.20  2.30  2.30  1.50
4D  3  2 -2.00  0.20  2.30  2.30  2.50
atomic/pseudo_library/LDA/REL/Rh.rel-pz-rrkjus.in0000644000077300007730000000100012341332533022304 0ustar  giannozzgiannozz &input
    title='Rh',
    zed=45.,
    rel=2,
    config='[Kr] 4d7.0 5s2.0 5p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Rh.rel-pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC'
 /
7
5P  2  1  0.00  0.00  2.40  2.40  0.5
5P  2  1  0.00  0.00  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.80  2.20  1.5
4D  3  2  0.00 -0.30  1.80  2.20  1.5
4D  3  2  3.00  0.00  1.80  2.20  2.5
4D  3  2  0.00 -0.30  1.80  2.20  2.5
5S  1  0  2.00  0.00  2.20  2.20  0.5
atomic/pseudo_library/LDA/REL/clean0000755000077300007730000000012612341332533017675 0ustar  giannozzgiannozz\rm -f *.UPF ld1* *.out CRASH >& /dev/null
\rm -rf WORK PSEUDOPOTENTIALS >& /dev/null
atomic/pseudo_library/LDA/REL/Cl.rel-pz-rrkj.in0000644000077300007730000000063412341332533021735 0ustar  giannozzgiannozz &input
    title='Cl',
    zed=17.0,
    rel=2,
    config='[Ne] 3s2.0 3p5.0 3d-2.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Cl.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  1.80  1.80  0.50
3P  2  1  2.00  0.00  2.10  2.10  0.50
3P  2  1  3.00  0.00  2.10  2.10  1.50
3D  3  2 -2.00  0.45  1.70  1.70  1.50
3D  3  2 -2.00  0.45  1.70  1.70  2.50
atomic/pseudo_library/LDA/REL/Ru.rel-pz-rrkjus.in0000644000077300007730000000100112341332533022322 0ustar  giannozzgiannozz &input
    title='Ru',
    zed=44.,
    rel=2,
    config='[Kr] 4d6.0 5s2.0 5p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ru.rel-pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
7
5P  2  1  0.00  0.70  2.40  2.40  0.5
5P  2  1  0.00  0.70  2.40  2.40  1.5
4D  3  2  4.00  0.00  1.90  2.20  1.5
4D  3  2  0.00 -0.30  1.90  2.20  1.5
4D  3  2  2.00  0.00  1.90  2.20  2.5
4D  3  2  0.00 -0.30  1.90  2.20  2.5
5S  1  0  2.00  0.00  2.30  2.30  0.5
atomic/pseudo_library/LDA/REL/Al.rel-pz-rrkj.in0000644000077300007730000000062112341332533021727 0ustar  giannozzgiannozz &input
    title='Al',
    zed=13.0,
    rel=2,
    config='[Ne] 3s2 3p1 3d-1'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Al.rel-pz-rrkj.UPF',
   author='ADC',
 /
5
3S  1  0  2.00  0.00  2.40  2.40  0.5
3P  2  1  1.00  0.00  2.70  2.70  0.5
3P  2  1  0.00  0.00  2.70  2.70  1.5
3D  3  2 -2.00  0.25  2.30  2.30  1.5
3D  3  2 -2.00  0.25  2.30  2.30  2.5
atomic/pseudo_library/LDA/REL/F.rel-pz-rrkjus.in0000644000077300007730000000102012341332533022122 0ustar  giannozzgiannozz &input
    title='F',
    zed=9.0,
    rel=2,
    config='[He] 2s2.0 2p5.0 3d-1.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='F.rel-pz-rrkjus.UPF',
   author='ADC',
 /
8
2S  1  0  2.00  0.00  1.20  1.50  0.50
2S  1  0  0.00 -0.30  1.20  1.50  0.50
2P  2  1  2.00  0.00  1.20  1.50  0.50
2P  2  1  0.00 -0.35  1.20  1.50  0.50
2P  2  1  3.00  0.00  1.20  1.50  1.50
2P  2  1  0.00 -0.35  1.20  1.50  1.50
3D  3  2 -2.00  0.15  1.20  1.20  1.50
3D  3  2 -2.00  0.15  1.20  1.20  2.50
atomic/pseudo_library/LDA/REL/N.rel-pz-rrkjus.in0000644000077300007730000000105012341332533022135 0ustar  giannozzgiannozz &input
    title='N',
    zed=7.0,
    rel=2,
    config='[He] 2s2 2p3 3d-1'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='N.rel-pz-rrkjus.UPF',
   author='ADC',
   nlcc=.true.,
   rcore=0.7,
 /
8
2S  1  0  2.00  0.00  1.30  1.60  0.50
2S  1  0  0.00  0.05  1.30  1.60  0.50
2P  2  1  2.00  0.00  1.30  1.60  0.50
2P  2  1  0.00  0.05  1.30  1.60  0.50
2P  2  1  1.00  0.00  1.30  1.60  1.50
2P  2  1  0.00  0.05  1.30  1.60  1.50
3D  3  2 -2.00  0.15  1.30  1.30  1.50
3D  3  2 -2.00  0.15  1.30  1.30  2.50
atomic/pseudo_library/LDA/SR/0000755000077300007730000000000012341332543016571 5ustar  giannozzgiannozzatomic/pseudo_library/LDA/SR/Ru.pz-rrkjus.in0000644000077300007730000000060312341332533021453 0ustar  giannozzgiannozz &input
    title='Ru',
    zed=44.,
    rel=1,
    config='[Kr] 4d6.0 5s2.0 5p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ru.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
5P  2  1  0.00  0.70  2.40  2.40  1
4D  3  2  6.00  0.00  1.90  2.20  1
4D  3  2  0.00 -0.30  1.90  2.20  1
5S  1  0  2.00  0.00  2.30  2.30  1
atomic/pseudo_library/LDA/SR/S.pz-rrkj.in0000644000077300007730000000046012341332533020720 0ustar  giannozzgiannozz &input
   title='S',
   zed=16.0,
   rel=1,
   config='[Ne] 3s2.0 3p4.0 3d-2.0'
   iswitch=3,
   dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='S.pz-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  1.90  1.90
3P  2  1  4.00  0.00  2.10  2.10
3D  3  2 -2.00  0.25  1.90  1.90
atomic/pseudo_library/LDA/SR/C.pz-rrkjus.in0000644000077300007730000000057612341332533021260 0ustar  giannozzgiannozz &input
   title='C',
   zed=6.0,
   rel=1,
   iswitch=3,
   config='[He] 2s2.0 2p2.0 3d-2.0',
   dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='C.pz-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.30  1.60  
2S  1  0  0.00  0.05  1.30  1.60  
2P  2  1  2.00  0.00  1.30  1.60  
2P  2  1  0.00  0.05  1.30  1.60  
3D  3  2 -2.00  0.15  1.30  1.30  
atomic/pseudo_library/LDA/SR/Sb.pz-rrkj.in0000644000077300007730000000050412341332533021061 0ustar  giannozzgiannozz &input
    title='Sb'
    zed=51.
    rel=1,
    config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=2,
   file_pseudopw='Sb.pz-rrkj.UPF',
   author='ADC',
 /
3
5P  2  1  3.00  0.00  2.70  2.70  1
5D  3  2 -2.00  0.20  2.70  2.70  1
5S  1  0  2.00  0.00  1.90  1.90  1
atomic/pseudo_library/LDA/SR/Pb.pz-rrkjus.in0000644000077300007730000000055612341332533021435 0ustar  giannozzgiannozz &input
    title='Pb'
    zed=82.
    rel=1,
    config='[Xe] 4f14.0 5d10.0 6s2.0 6p2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Pb.pz-rrkjus.UPF',
    author='ADC',
 /
4
6P  2  1  2.00  0.00  2.90  2.90  1
5D  3  2 10.00  0.00  1.70  2.20  1
5D  3  2  0.00 -1.30  1.70  2.20  1
6S  1  0  2.00  0.00  2.20  2.20  1
atomic/pseudo_library/LDA/SR/Hg.pz-rrkjus.in0000644000077300007730000000055612341332533021432 0ustar  giannozzgiannozz &input
    title='Hg',
    zed=80.0,
    rel=1,
    config='[Xe] 4f14. 5d9.5 6s2 6p0.5',
    iswitch=3,
    dft='LDA'
 /
 &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Hg.pz-rrkjus.UPF',
    author='ADC',
 /
4
6P  2  1  0.50  0.00  3.20  3.20  1
5D  3  2  9.50  0.00  1.80  2.40  1
5D  3  2  0.00 -0.70  1.80  2.40  1
6S  1  0  2.00  0.00  2.30  2.30  1
atomic/pseudo_library/LDA/SR/N.pz-rrkjus.in0000644000077300007730000000062712341332533021270 0ustar  giannozzgiannozz &input
    title='N',
    zed=7.0,
    rel=1,
    config='[He] 2s2.0 2p3.0 3d-2.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='N.pz-rrkjus.UPF',
   author='ADC',
   nlcc=.true.,
   rcore=0.7,
 /
5
2S  1  0  2.00  0.00  1.30  1.60
2S  1  0  0.00  0.05  1.30  1.60
2P  2  1  3.00  0.00  1.30  1.60
2P  2  1  0.00  0.05  1.30  1.60
3D  3  2 -2.00  0.15  1.30  1.30
atomic/pseudo_library/LDA/SR/Rh.pz-rrkjus.in0000644000077300007730000000060212341332533021435 0ustar  giannozzgiannozz &input
    title='Rh',
    zed=45.,
    rel=1,
    config='[Kr] 4d7.0 5s2.0 5p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Rh.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC'
 /
4
5P  2  1  0.00  0.00  2.40  2.40  1
4D  3  2  7.00  0.00  1.90  2.20  1
4D  3  2  0.00 -0.30  1.90  2.20  1
5S  1  0  2.00  0.00  2.20  2.20  1
atomic/pseudo_library/LDA/SR/Si.pz-rrkj.in0000644000077300007730000000047012341332533021072 0ustar  giannozzgiannozz &input
    title='Si',
    zed=14.0,
    rel=1,
    config="[Ne] 3s2.0 3p2.0 3d-2.0"
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.pz-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.20  2.20
3P  2  1  2.00  0.00  2.40  2.40
3D  3  2 -2.00  0.20  2.40  2.40
atomic/pseudo_library/LDA/SR/Pd.pz-rrkjus.in0000644000077300007730000000060312341332533021430 0ustar  giannozzgiannozz &input
    zed=46.,
    title='Pd',
    rel=1,
    config='[Kr] 4d9.0 5s1.0 5p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Pd.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
5P  2  1  0.00  0.00  2.40  2.40  1
4D  3  2  9.00  0.00  1.80  2.40  1
4D  3  2  0.00 -0.20  1.80  2.40  1
5S  1  0  1.00  0.00  2.40  2.40  1
atomic/pseudo_library/LDA/SR/Au.pz-rrkj.in0000644000077300007730000000065112341332533021065 0ustar  giannozzgiannozz &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    dft='PZ'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=0,
   pseudotype=1,
   file_pseudopw='Au.pz-rrkj.UPF',
   author='PG'
 /
3
6P  2  1  0.00  0.00  3.30  3.30  
5D  3  2 10.00  0.00  1.80  1.80  
6S  1  0  1.00  0.00  2.50  2.50  
! &test
!    ecutmin=20.0, ecutmax=80.0, decut=10.0
!    configts(1)='5d10 6s1 6p0'
! /
atomic/pseudo_library/LDA/SR/As.pz-rrkj.in0000644000077300007730000000050412341332533021060 0ustar  giannozzgiannozz &input
    title='As'
    zed=33.
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='As.pz-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.50  2.50  1
4P  2  1  3.00  0.00  2.30  2.30  1
4D  3  2 -2.00 -0.05  2.40  2.40  1
atomic/pseudo_library/LDA/SR/O.pz-rrkjus_h.in0000644000077300007730000000057412341332533021601 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=1,
    config='[He] 2s2.0 2p4.0 3d-2.0',
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.pz-rrkjus_h.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.20  1.30
2S  1  0  0.00  0.05  1.20  1.30
2P  2  1  4.00  0.00  1.20  1.30
2P  2  1  0.00  0.05  1.20  1.30
3D  3  2 -2.00  0.15  1.30  1.30
atomic/pseudo_library/LDA/SR/Ag.pz-rrkjus.in0000644000077300007730000000054312341332533021417 0ustar  giannozzgiannozz &input
    title='Ag'
    zed=47.
    rel=1,
    config='[Kr] 4d10.0 5s1.0 5p0.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ag.pz-rrkjus.UPF',
   author='ADC',
 /
4
5P  2  1  0.00  0.00  2.50  2.50  1
4D  3  2 10.00  0.00  1.80  2.40  1
4D  3  2  0.00 -0.30  1.80  2.40  1
5S  1  0  1.00  0.00  2.30  2.30  1
atomic/pseudo_library/LDA/SR/Cd.pz-rrkj.in0000644000077300007730000000061712341332533021050 0ustar  giannozzgiannozz &input
    atom='Cd',
    dft='PZ'
    iswitch=3,
    config='[Kr] 4d10 5s2 5p0'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
    pseudotype=1
    lloc=0
    file_pseudopw='Cd.pz-rrkj.UPF'
    author='PG'
 /
3
5P  2  1  0.0  0.0 2.5  2.5
4D  3  2 10.0  0.0 1.6  1.6
5S  1  0  2.0  0.0 2.1  2.1
! &test
!    ecutmin=30.0, ecutmax=80.0, decut=10.0
!    configts(1)='4d10 5s2 5p0'
! /
atomic/pseudo_library/LDA/SR/Al.pz-rrkj.in0000644000077300007730000000046212341332533021054 0ustar  giannozzgiannozz &input
    title='Al',
    zed=13.0,
    rel=1,
    config='[Ne] 3s2 3p1 3d-1'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Al.pz-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.40  2.40
3P  2  1  1.00  0.00  2.70  2.70
3D  3  2 -2.00  0.25  2.30  2.30
atomic/pseudo_library/LDA/SR/make_ps0000755000077300007730000000061412341332533020136 0ustar  giannozzgiannozz#!/bin/bash

PWDIR='../../../..'
work=./WORK
. $PWDIR/examples/environment_variables
BIN_DIR=$PWDIR/bin

mkdir $work >& /dev/null
\rm -f $work/* >& /dev/null
mkdir PSEUDOPOTENTIALS >& /dev/null

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

for atom in *.in ; do
    $ld1_command < $atom > $work/$atom.out
done

mv *.UPF PSEUDOPOTENTIALS
\rm -f ld1*
atomic/pseudo_library/LDA/SR/Ir.pz-rrkjus.in0000644000077300007730000000061212341332533021437 0ustar  giannozzgiannozz &input
    title='Ir',
    zed=77.,
    rel=1,
    config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ir.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
6P  2  1  0.00 -0.10  3.60  3.60  1
5D  3  2  7.00  0.00  1.90  2.30  1
5D  3  2  0.00 -0.20  1.90  2.30  1
6S  1  0  2.00  0.00  2.70  2.70  1
atomic/pseudo_library/LDA/SR/Cd.pz-rrkjus.in0000644000077300007730000000056212341332533021417 0ustar  giannozzgiannozz &input
    title='Cd'
    zed=48.
    rel=1,
    config='[Kr] 4d9.5 5s2.0 5p0.5'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Cd.pz-rrkjus.UPF',
   nlcc=.true.,
   author='ADC',
 /
4
5P  2  1  0.50  0.00  2.80  2.80  1
4D  3  2  9.50  0.00  1.60  2.10  1
4D  3  2  0.00 -0.95  1.60  2.10  1
5S  1  0  2.00  0.00  2.10  2.10  1
atomic/pseudo_library/LDA/SR/B.pz-rrkjus.in0000644000077300007730000000061112341332533021245 0ustar  giannozzgiannozz &input
    title='B',
    zed=5.0,
    rel=1,
    iswitch=3,
    config='1s2.0 2s2.0 2p1.0 3d-2.0',
    dft='LDA',
 /
 &inputp
    lloc=2,
    pseudotype=3,
    file_pseudopw='B.pz-rrkjus.UPF',
    author='ADC',
 /
5
2S  1  0  2.00  0.00  1.30  1.60  
2S  1  0  0.00  0.05  1.30  1.60  
2P  2  1  1.00  0.00  1.30  1.60  
2P  2  1  0.00  0.05  1.30  1.60  
3D  3  2 -2.00  0.15  1.30  1.30  
atomic/pseudo_library/LDA/SR/F.pz-rrkjus.in0000644000077300007730000000057112341332533021256 0ustar  giannozzgiannozz &input
    title='F',
    zed=9.0,
    rel=1,
    config='[He] 2s2.0 2p5.0 3d-1.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='F.pz-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.20  1.50
2S  1  0  0.00 -0.30  1.20  1.50
2P  2  1  5.00  0.00  1.20  1.50
2P  2  1  0.00 -0.35  1.20  1.50
3D  3  2 -2.00  0.15  1.20  1.20
atomic/pseudo_library/LDA/SR/Cl.pz-rrkj.in0000644000077300007730000000047012341332533021055 0ustar  giannozzgiannozz &input
     title='Cl',
     zed=17.0,
     rel=1,
     config='[Ne] 3s2 3p5 3d-1'
     iswitch=3,
     dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Cl.pz-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  1.80  1.80
3P  2  1  5.00  0.00  2.10  2.10
3D  3  2 -2.00  0.45  1.70  1.70
atomic/pseudo_library/LDA/SR/H.pz-rrkjus.in0000644000077300007730000000045712341332533021263 0ustar  giannozzgiannozz &input
    title='H'
    zed=1.0
    rel=1,
    config='1s1.0 2p-1.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=1,
   pseudotype=3,
   file_pseudopw='H.pz-rrkjus.UPF',
   author='ADC',
 /
3
1S  1  0  1.00  0.00  1.00  1.10  
1S  1  0  0.00 -0.10  1.00  1.10  
2P  2  1  0.00  0.10  1.10  1.10  
atomic/pseudo_library/LDA/SR/Br.pz-rrkj.in0000644000077300007730000000050612341332533021062 0ustar  giannozzgiannozz &input
    title='Br',
    zed=35.,
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Br.pz-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.00  2.00  1
4P  2  1  5.00  0.00  1.80  1.80  1
4D  3  2 -2.00  0.20  1.80  1.80  1
atomic/pseudo_library/LDA/SR/clean0000755000077300007730000000006512341332533017601 0ustar  giannozzgiannozzrm -f *.UPF ld1* *.out 
rm -rf WORK PSEUDOPOTENTIALS
atomic/pseudo_library/LDA/SR/Au.pz-rrkjus.in0000644000077300007730000000054312341332533021435 0ustar  giannozzgiannozz &input
    title='Au',
    zed=79.0,
    rel=1,
    config='[Xe] 4f14. 5d10 6s1 6p0',
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Au.pz-rrkjus.UPF',
   author='ADC',
 /
4
6P  2  1  0.00  0.00  3.30  3.30  
5D  3  2 10.00  0.00  1.80  2.40  
5D  3  2  0.00 -0.30  1.80  2.40  
6S  1  0  1.00  0.00  2.50  2.50  
atomic/pseudo_library/LDA/SR/Se.pz-rrkj.in0000644000077300007730000000050412341332533021064 0ustar  giannozzgiannozz &input
    title='Se'
    zed=34.
    rel=1,
    config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0'
    iswitch=3,
    dft='LDA'
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='Se.pz-rrkj.UPF',
   author='ADC',
 /
3
4S  1  0  2.00  0.00  2.00  2.00  1
4P  2  1  4.00  0.00  2.20  2.20  1
4D  3  2 -2.00  0.20  2.30  2.30  1
atomic/pseudo_library/LDA/SR/Os.pz-rrkjus.in0000644000077300007730000000061212341332533021446 0ustar  giannozzgiannozz &input
    title='Os',
    zed=76.,
    rel=1,
    iswitch=3,
    config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Os.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
6P  2  1  0.00  0.00  2.60  2.60  1
5D  3  2  6.00  0.00  1.90  2.30  1
5D  3  2  0.00 -0.20  1.90  2.30  1
6S  1  0  2.00  0.00  2.50  2.50  1
atomic/pseudo_library/LDA/SR/O.pz-rrkjus.in0000644000077300007730000000057212341332533021270 0ustar  giannozzgiannozz &input
    title='O',
    zed=8.0,
    rel=1,
    config='[He] 2s2.0 2p4.0 3d-2.0',
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=3,
   file_pseudopw='O.pz-rrkjus.UPF',
   author='ADC',
 /
5
2S  1  0  2.00  0.00  1.40  1.60
2S  1  0  0.00  0.05  1.40  1.60
2P  2  1  4.00  0.00  1.40  1.60
2P  2  1  0.00  0.05  1.40  1.60
3D  3  2 -2.00  0.15  1.40  1.40
atomic/pseudo_library/LDA/SR/P.pz-rrkj.in0000644000077300007730000000046612341332533020723 0ustar  giannozzgiannozz &input
    title='P',
    zed=15.0,
    rel=1,
    config='[Ne] 3s2.0 3p3.0 3d-2.0'
    iswitch=3,
    dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   file_pseudopw='P.pz-rrkj.UPF',
   author='ADC',
 /
3
3S  1  0  2.00  0.00  2.10  2.10
3P  2  1  3.00  0.00  2.30  2.30
3D  3  2 -2.00  0.25  2.10  2.10
atomic/pseudo_library/make_ps0000755000077300007730000000015512341332535017214 0ustar  giannozzgiannozz#!/bin/bash

cd LDA/REL
. make_ps
cd ../SR
. make_ps
cd ../../PBE/REL
. make_ps
cd ../SR
. make_ps
cd ../../
atomic/pseudo_library/make_clean0000755000077300007730000000014512341332535017653 0ustar  giannozzgiannozz#!/bin/bash

cd LDA/REL
. clean
cd ../SR
. clean
cd ../../PBE/REL
. clean
cd ../SR
. clean
cd ../../
atomic/examples/0000755000077300007730000000000012341332543014440 5ustar  giannozzgiannozzatomic/examples/all-electron/0000755000077300007730000000000012341332543017021 5ustar  giannozzgiannozzatomic/examples/all-electron/u.in0000644000077300007730000000031112341332535017611 0ustar  giannozzgiannozz &input
        title='U',
        zed=92.,
        rmax=500,
        xmin=-6,
        rel=2,
        isic=1,
        latt=0,
        iswitch=1,
        config='[Rn] 5f3 6d1 7s2',
        dft='PBE'
 /
atomic/examples/all-electron/w.in0000644000077300007730000000027312341332535017622 0ustar  giannozzgiannozz &input
        title='W',
        zed=74.0,
        rel=2,
        nld=0,
        isic=0,
        latt=1,
        iswitch=1,
        config='[Xe] 4f14 5d4 6s2',
        dft='SL1-NOC'
 /
atomic/examples/all-electron/ne_oep.in0000644000077300007730000000035112341332535020616 0ustar  giannozzgiannozz &input
        title='Ne',
        zed=10.0,
        xmin=-4, dx=0.025, rmax=40,
        rel=0,
        beta=0.3,
        config='1s2 2s2 2p6 '
        lsd=0,
        isic=0,
        latt=0,
        iswitch=1,
        dft='OEP',
 /
atomic/examples/all-electron/cu1.in0000644000077300007730000000030612341332535020041 0ustar  giannozzgiannozz &input
        title='Cu +',
        zed=29.,
        xmin=-6,
        rel=2,
        lsd=0,
        isic=0,
        latt=1,
        iswitch=1,
        config='[Ar] 3d10'
        dft='SL1-NOC',
 /
atomic/examples/all-electron/pt.in0000644000077300007730000000031712341332535017776 0ustar  giannozzgiannozz &input
        title='Pt',
        zed=78.,
        rel=2,
        xmin=-6.0,
        isic=0,
        lsd=0,
        latt=1,
        iswitch=1,
        config='[Xe] 4f14. 5d9 6s1',
        dft='SL1-NOC'
 /
atomic/examples/all-electron/test.job0000755000077300007730000000111612341332535020477 0ustar  giannozzgiannozz#!/bin/bash

work=./results
reference=./reference
. ../../../environment_variables
BIN_DIR=../../../bin

mkdir $work
rm -f $work/*

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

if test -e difference ; then /bin/rm difference > /dev/null ; fi
touch difference

for atom in ar f fe he cu cu1 h pt mg u u1 w ne_oep c_oep ; do
    $ld1_command < $atom.in > $work/$atom.out
    echo "diff -wib ./results/$atom.out ./reference/$atom.out" >> difference
    diff -wib $work/$atom.out $reference/ >> difference
done

/bin/rm ld1.wfc out_* >& /dev/null
atomic/examples/all-electron/ar.in0000644000077300007730000000033612341332535017756 0ustar  giannozzgiannozz &input
        title='Ar',
        zed=18.0,
        xmin=-6,
        rel=0,
        beta=0.3,
        config='1s2 2s2 2p6 3s2 3p6 '
        lsd=1,
        isic=1,
        latt=0,
        iswitch=1,
        dft='LDA',
 /
atomic/examples/all-electron/f.in0000644000077300007730000000026312341332535017600 0ustar  giannozzgiannozz &input
        title='F',
        zed=9.0,
        xmin=-6,
        rel=1,
        lsd=1,
        isic=1,
        iswitch=1,
        config='[He] 2s2 2p5',
        dft='LDA',
 /
atomic/examples/all-electron/mg.in0000644000077300007730000000045312341332535017757 0ustar  giannozzgiannozz &input
        title='Mg',
        zed=12.0,
	xmin=-6.0, 
        dx=0.0200, 
        rmax=80,
        rel=2,
        beta=0.5,
        lsd=0,
        isic=0,
        latt=1,
        iswitch=1,
        dft='SL1-NOC',
 /
4
1S  1  0  2.0  0.0
2S  2  0  2.0  0.0
2P  2  1  6.0  0.0
3S  3  0  2.0  0.0
atomic/examples/all-electron/he.in0000644000077300007730000000027412341332535017751 0ustar  giannozzgiannozz &input
        title='He',
        zed=2.0,
        xmin=-7,
        rel=0,
        lsd=1,
        isic=1,
        latt=0,
        iswitch=1,
        config='[He]',
        dft='PBE',
 /
atomic/examples/all-electron/fe.in0000644000077300007730000000033312341332535017743 0ustar  giannozzgiannozz &input
        title='Fe',
        zed=26.,
        xmin=-6,
        rmax=180,
        rel=2,
        lsd=0,
        isic=1,
        latt=0,
        config='[Ar] 3d6 4s2 ',
        iswitch=1,
        dft='NOX-NOC',
 /
atomic/examples/all-electron/u1.in0000644000077300007730000000027012341332535017676 0ustar  giannozzgiannozz &input
        title='U',
        zed=92.,
        rmax=200,
        rel=2,
        isic=0,
        latt=1,
        iswitch=1,
        config='[Rn] 5f4 7s2',
        dft='SL1-NOC'
 /
atomic/examples/all-electron/c_oep.in0000644000077300007730000000027612341332535020444 0ustar  giannozzgiannozz &input
        title='C',
        zed=6.0,
        xmin=-6, rmax=40.0,
        rel=0,
        lsd=1,
        isic=0,
        iswitch=1,
        config='[He] 2s2 2p2',
        dft='OEP',
 /
atomic/examples/all-electron/AAREADME0000644000077300007730000000310412341332535020102 0ustar  giannozzgiannozzThis directory contains a few examples of all-electron inputs.
The output are in the directory "reference/". Input data:

ar.in      Non-relativistic, sic correction,  LDA                     [1]
cu.in      Non-relativistic, Hartree calculation, no exchange         [2]
cu1.in     Dirac relativistic, latter correction, as in the HS tables [2,3]
c_oep.in   Non-relativistic, Optimized Effective Potential, spin-pol.
f.in       Scalar relativistic, sic correction, LDA
fe.in      Dirac-relativistic, Hartree calculation, no exchange       [3,4]
h.in       Non-relativistic, sic correction,  sigma-GGA (PW91)
he.in      Non-relativistic, sic correction,  sigma-GGA (PBE)
mg.in      Dirac relativistic, latter correction
ne_oep.in  Non-relativistic, Optimized Effective Potential, no spin
pt.in      Dirac relativistic, latter correction                      [3]
u1.in      Dirac relativistic, latter correction                      [3]
u.in       Dirac relativistic, sic correction, PBE
w.in       Dirac relativistic, latter correction                      [3]

The script test.job runs ld1.x on these examples, writes the outputs
into directory "results/", compares them with reference outputs and
writes the differences between these files into file "difference".

References:

[1] J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).

[2] F. Herman and S. Skillman, Atomic structure calculations, (Prentice Hall,
1963) pag. 1-9 (To obtain these results set rel=0 in these inputs).

[3] D. Liberman, J.T. Waber, and Don T. Cromer, Phys. Rev. 137, A27 (1965).

[4] S. Cohen, Phys. Rev. 118, 489 (1960).
atomic/examples/all-electron/h.in0000644000077300007730000000025312341332535017601 0ustar  giannozzgiannozz &input
        zed=1.0,
        title='H',
        xmin=-7.0
        rel=0,
        lsd=0,
        isic=1,
        iswitch=1,
        config='1s1'
        dft='PW91',
 /
atomic/examples/all-electron/clean.sh0000755000077300007730000000004512341332535020442 0ustar  giannozzgiannozzrm -r results
rm difference ld1.wfc*
atomic/examples/all-electron/reference/0000755000077300007730000000000012341332543020757 5ustar  giannozzgiannozzatomic/examples/all-electron/reference/fe.out0000644000077300007730000000732312341332535022110 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 4 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Fe                                                                         
     dirac relativistic calculation

     atomic number is 26.00
     dft =NOX-NOC   lsd =0 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1807 r(mesh) = 179.45123 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -527.1759      -263.5880     -7172.5934
     2 0 0.5 2S 1( 2.00)       -61.2965       -30.6483      -833.9814
     2 1 0.5 2P 1( 2.00)       -53.7129       -26.8565      -730.8014
     2 1 1.5 2P 1( 4.00)       -52.7805       -26.3902      -718.1147
     3 0 0.5 3S 1( 2.00)        -7.0878        -3.5439       -96.4349
     3 1 0.5 3P 1( 2.00)        -4.6811        -2.3405       -63.6893
     3 1 1.5 3P 1( 4.00)        -4.5612        -2.2806       -62.0587
     3 2 1.5 3D 1( 4.00)        -0.7507        -0.3754       -10.2139
     3 2 2.5 3D 1( 2.00)        -0.7355        -0.3678       -10.0074
     4 0 0.5 4S 1( 2.00)        -0.4890        -0.2445        -6.6535
     Averaged results
     1 0     1S 1( 2.00)      -527.1759      -263.5880     -7172.5934
     2 0     2S 1( 2.00)       -61.2965       -30.6483      -833.9814
     2 1     2P 1( 6.00)       -53.0913       -26.5456      -722.3436
     3 0     3S 1( 2.00)        -7.0878        -3.5439       -96.4349
     3 1     3P 1( 6.00)        -4.6012        -2.3006       -62.6023
     3 2     3D 1( 6.00)        -0.7416        -0.3708       -10.0900
     4 0     4S 1( 2.00)        -0.4890        -0.2445        -6.6535

     eps = 6.0E-16  iter = 76
 
     Etot =   -2510.735341 Ry,   -1255.367671 Ha,  -34160.291574 eV

     Ekin =    2547.562793 Ry,    1273.781397 Ha,   34661.354536 eV
     Encl =   -6026.306208 Ry,   -3013.153104 Ha,  -81992.065739 eV
     Eh   =    1043.494818 Ry,     521.747409 Ha,   14197.469024 eV
     Exc  =     -75.486745 Ry,     -37.743372 Ha,   -1027.049394 eV
 
     SIC information:
     Esich=     -75.486745 Ry,     -37.743372 Ha,   -1027.049394 eV
     Esicxc=      0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Esictot=   -75.486745 Ry,     -37.743372 Ha,   -1027.049394 eV
 
     tot-Exc=     0.000000 Ry,       0.000000 Ha,       0.000000 eV
     int-Exc=     0.000000 Ry,       0.000000 Ha,       0.000000 eV
     int-Eh=    968.008073 Ry,     484.004037 Ha,   13170.419629 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0583   =    0.0046  r(max) =   0.0382
     s(1S/2S) =  0.008353
     s(1S/3S) =  0.002914
     s(1S/4S) =  0.000636
     s(2S/2S) =  1.000000   =   0.2701   =    0.0861  r(max) =   0.2254
     s(2S/3S) =  0.013272
     s(2S/4S) =  0.002819
     s(2P/2P) =  1.000000   =   0.2353   =    0.0681  r(max) =   0.1801
     s(2P/3P) =  0.018505
     s(2P/2P) =  1.000000   =   0.2384   =    0.0697  r(max) =   0.1816
     s(2P/3P) =  0.018472
     s(3S/3S) =  1.000000   =   0.8275   =    0.7922  r(max) =   0.7131
     s(3S/4S) =  0.025800
     s(3P/3P) =  1.000000   =   0.8753   =    0.9062  r(max) =   0.7246
     s(3P/3P) =  1.000000   =   0.8859   =    0.9283  r(max) =   0.7363
     s(3D/3D) =  1.000000   =   1.2412   =    2.0860  r(max) =   0.7422
     s(3D/3D) =  1.000000   =   1.2524   =    2.1270  r(max) =   0.7482
     s(4S/4S) =  1.000000   =   3.4042   =   13.5137  r(max) =   2.7344

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/h.out0000644000077300007730000000315712341332535021746 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 6 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     H                                                                          

     atomic number is  1.00
     dft =PW91   lsd =0 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1451 r(mesh) =  99.48432 xmin = -7.00 dx = 0.00800
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)        -1.0000        -0.5000       -13.6057

     eps = 7.7E-16  iter = 78
 
     Etot =      -1.000000 Ry,      -0.500000 Ha,     -13.605691 eV

     Ekin =       1.000000 Ry,       0.500000 Ha,      13.605692 eV
     Encl =      -2.000000 Ry,      -1.000000 Ha,     -27.211383 eV
     Eh   =       0.625000 Ry,       0.312500 Ha,       8.503557 eV
     Exc  =      -0.625000 Ry,      -0.312500 Ha,      -8.503557 eV
 
     SIC information:
     Esich=      -0.625000 Ry,      -0.312500 Ha,      -8.503557 eV
     Esicxc=      0.540575 Ry,       0.270288 Ha,       7.354903 eV
     Esictot=    -0.084425 Ry,      -0.042212 Ha,      -1.148655 eV
 
     tot-Exc=    -0.540575 Ry,      -0.270288 Ha,      -7.354903 eV
     int-Exc=     0.000000 Ry,       0.000000 Ha,       0.000000 eV
     int-Eh=      0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   1.5000   =    3.0000  r(max) =   1.0000

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/cu.out0000644000077300007730000000470312341332535022124 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 6 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Cu +                                                                       

     atomic number is 29.00
     dft =NOX-NOC   lsd =0 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1747 r(mesh) =  99.55439 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -657.9155      -328.9578     -8951.3956
     2 0     2S 1( 2.00)       -78.4765       -39.2382     -1067.7265
     2 1     2P 1( 6.00)       -69.8652       -34.9326      -950.5642
     3 0     3S 1( 2.00)        -8.9908        -4.4954      -122.3254
     3 1     3P 1( 6.00)        -6.0808        -3.0404       -82.7341
     3 2     3D 1(10.00)        -1.1993        -0.5996       -16.3172

     eps = 2.6E-15  iter = 78
 
     Etot =   -3235.783850 Ry,   -1617.891925 Ha,  -44025.078221 eV

     Ekin =    3235.783853 Ry,    1617.891927 Ha,   44025.078258 eV
     Encl =   -7748.917002 Ry,   -3874.458501 Ha, -105429.377520 eV
     Eh   =    1364.767724 Ry,     682.383862 Ha,   18568.609204 eV
     Exc  =     -87.418425 Ry,     -43.709213 Ha,   -1189.388163 eV
 
     SIC information:
     Esich=     -87.418425 Ry,     -43.709213 Ha,   -1189.388163 eV
     Esicxc=      0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Esictot=   -87.418425 Ry,     -43.709213 Ha,   -1189.388163 eV
 
     tot-Exc=     0.000000 Ry,       0.000000 Ha,       0.000000 eV
     int-Exc=     0.000000 Ry,       0.000000 Ha,       0.000000 eV
     int-Eh=   1277.349298 Ry,     638.674649 Ha,   17379.221041 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0527   =    0.0037  r(max) =   0.0348
     s(1S/2S) =  0.007392
     s(1S/3S) =  0.002567
     s(2S/2S) =  1.000000   =   0.2411   =    0.0684  r(max) =   0.2020
     s(2S/3S) =  0.011427
     s(2P/2P) =  1.000000   =   0.2090   =    0.0535  r(max) =   0.1602
     s(2P/3P) =  0.015716
     s(3S/3S) =  1.000000   =   0.7346   =    0.6248  r(max) =   0.6343
     s(3P/3P) =  1.000000   =   0.7705   =    0.7039  r(max) =   0.6343
     s(3D/3D) =  1.000000   =   1.1147   =    1.7449  r(max) =   0.6192

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/u.out0000644000077300007730000002064612341332535021765 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 7 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     U                                                                          
     dirac relativistic calculation

     atomic number is 92.00
     dft =PBE   lsd =0 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =2093 r(mesh) = 499.80170 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -8579.6600     -4289.8300   -116732.2108
     2 0 0.5 2S 1( 2.00)     -1602.7000      -801.3500    -21805.8419
     2 1 0.5 2P 1( 2.00)     -1551.8399      -775.9199    -21113.8554
     2 1 1.5 2P 1( 4.00)     -1266.6377      -633.3189    -17233.4829
     3 0 0.5 3S 1( 2.00)      -405.8384      -202.9192     -5521.7129
     3 1 0.5 3P 1( 2.00)      -380.5212      -190.2606     -5177.2548
     3 1 1.5 3P 1( 4.00)      -315.1174      -157.5587     -4287.3901
     4 0 0.5 4S 1( 2.00)      -104.2786       -52.1393     -1418.7825
     4 1 0.5 4P 1( 2.00)       -92.6621       -46.3310     -1260.7317
     4 1 1.5 4P 1( 4.00)       -75.5671       -37.7836     -1028.1430
     3 2 1.5 3D 1( 4.00)      -275.8488      -137.9244     -3753.1136
     3 2 2.5 3D 1( 6.00)      -262.4248      -131.2124     -3570.4709
     5 0 0.5 5S 1( 2.00)       -23.6663       -11.8331      -321.9957
     5 1 0.5 5P 1( 2.00)       -19.1187        -9.5594      -260.1232
     5 1 1.5 5P 1( 4.00)       -15.0306        -7.5153      -204.5021
     4 2 1.5 4D 1( 4.00)       -57.1929       -28.5965      -778.1492
     4 2 2.5 4D 1( 6.00)       -54.0229       -27.0114      -735.0188
     6 0 0.5 6S 1( 2.00)        -3.9275        -1.9637       -53.4361
     6 1 0.5 6P 1( 2.00)        -2.5853        -1.2926       -35.1743
     6 1 1.5 6P 1( 4.00)        -1.8851        -0.9425       -25.6477
     5 2 1.5 5D 1( 4.00)        -8.3717        -4.1858      -113.9025
     5 2 2.5 5D 1( 6.00)        -7.7547        -3.8774      -105.5085
     4 3 2.5 4F 1( 6.00)       -30.0543       -15.0272      -408.9097
     4 3 3.5 4F 1( 8.00)       -29.2067       -14.6033      -397.3772
     5 3 2.5 5F 1( 3.00)        -0.7786        -0.3893       -10.5929
     5 3 3.5 5F 1( 0.00)        -0.7017        -0.3509        -9.5476
     6 2 1.5 6D 1( 1.00)        -0.4095        -0.2047        -5.5710
     6 2 2.5 6D 1( 0.00)        -0.3595        -0.1797        -4.8908
     7 0 0.5 7S 1( 2.00)        -0.4654        -0.2327        -6.3324
     Averaged results
     1 0     1S 1( 2.00)     -8579.6600     -4289.8300   -116732.2108
     2 0     2S 1( 2.00)     -1602.7000      -801.3500    -21805.8419
     2 1     2P 1( 6.00)     -1361.7051      -680.8526    -18526.9404
     3 0     3S 1( 2.00)      -405.8384      -202.9192     -5521.7129
     3 1     3P 1( 6.00)      -336.9187      -168.4593     -4584.0116
     4 0     4S 1( 2.00)      -104.2786       -52.1393     -1418.7825
     4 1     4P 1( 6.00)       -81.2654       -40.6327     -1105.6725
     3 2     3D 1(10.00)      -267.7944      -133.8972     -3643.5280
     5 0     5S 1( 2.00)       -23.6663       -11.8331      -321.9957
     5 1     5P 1( 6.00)       -16.3933        -8.1967      -223.0424
     4 2     4D 1(10.00)       -55.2909       -27.6454      -752.2709
     6 0     6S 1( 2.00)        -3.9275        -1.9637       -53.4361
     6 1     6P 1( 6.00)        -2.1185        -1.0592       -28.8232
     5 2     5D 1(10.00)        -8.0015        -4.0008      -108.8661
     4 3     4F 1(14.00)       -29.5700       -14.7850      -402.3197
     5 3     5F 1( 3.00)        -0.7347        -0.3673        -9.9956
     6 2     6D 1( 1.00)        -0.3795        -0.1897        -5.1629
     7 0     7S 1( 2.00)        -0.4654        -0.2327        -6.3324

     eps = 1.5E-17  iter = 67
 
     Etot =  -56237.074994 Ry,  -28118.537497 Ha, -765144.317431 eV

     Ekin =   69011.908798 Ry,   34505.954399 Ha,  938954.770624 eV
     Encl = -145180.154640 Ry,  -72590.077320 Ha,-1975276.458414 eV
     Eh   =   20960.413243 Ry,   10480.206622 Ha,  285180.925317 eV
     Exc  =   -1029.242396 Ry,    -514.621198 Ha,  -14003.554958 eV
 
     SIC information:
     Esich=    -501.707002 Ry,    -250.853501 Ha,   -6826.070906 eV
     Esicxc=    430.458901 Ry,     215.229450 Ha,    5856.691195 eV
     Esictot=   -71.248101 Ry,     -35.624050 Ha,    -969.379711 eV
 
     tot-Exc=  -957.994295 Ry,    -478.997147 Ha,  -13034.175246 eV
     int-Exc=  -527.535394 Ry,    -263.767697 Ha,   -7177.484052 eV
     int-Eh=  20458.706241 Ry,   10229.353121 Ha,  278354.854411 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0136   =    0.0003  r(max) =   0.0081
     s(1S/2S) =  0.001656
     s(1S/3S) =  0.000590
     s(1S/4S) =  0.000249
     s(1S/5S) =  0.000106
     s(1S/6S) =  0.000041
     s(1S/7S) =  0.000012
     s(2S/2S) =  1.000000   =   0.0565   =    0.0039  r(max) =   0.0485
     s(2S/3S) =  0.001127
     s(2S/4S) =  0.000350
     s(2S/5S) =  0.000099
     s(2S/6S) =  0.000018
     s(2S/7S) = -0.000001
     s(2P/2P) =  1.000000   =   0.0457   =    0.0026  r(max) =   0.0352
     s(2P/3P) =  0.002374
     s(2P/4P) =  0.000885
     s(2P/5P) =  0.000351
     s(2P/6P) =  0.000118
     s(2P/2P) =  1.000000   =   0.0559   =    0.0038  r(max) =   0.0437
     s(2P/3P) =  0.001993
     s(2P/4P) =  0.000731
     s(2P/5P) =  0.000284
     s(2P/6P) =  0.000092
     s(3S/3S) =  1.000000   =   0.1472   =    0.0250  r(max) =   0.1373
     s(3S/4S) =  0.000778
     s(3S/5S) =  0.000213
     s(3S/6S) =  0.000008
     s(3S/7S) = -0.000022
     s(3P/3P) =  1.000000   =   0.1383   =    0.0224  r(max) =   0.1267
     s(3P/4P) =  0.001417
     s(3P/5P) =  0.000463
     s(3P/6P) =  0.000096
     s(3P/3P) =  1.000000   =   0.1567   =    0.0285  r(max) =   0.1440
     s(3P/4P) =  0.001359
     s(3P/5P) =  0.000452
     s(3P/6P) =  0.000094
     s(4S/4S) =  1.000000   =   0.3203   =    0.1160  r(max) =   0.3055
     s(4S/5S) =  0.000590
     s(4S/6S) =  0.000113
     s(4S/7S) = -0.000059
     s(4P/4P) =  1.000000   =   0.3187   =    0.1158  r(max) =   0.3007
     s(4P/5P) =  0.001046
     s(4P/6P) =  0.000209
     s(4P/4P) =  1.000000   =   0.3552   =    0.1434  r(max) =   0.3363
     s(4P/5P) =  0.001078
     s(4P/6P) =  0.000222
     s(3D/3D) =  1.000000   =   0.1349   =    0.0213  r(max) =   0.1115
     s(3D/4D) =  0.002819
     s(3D/5D) =  0.000932
     s(3D/6D) =  0.000171
     s(3D/3D) =  1.000000   =   0.1403   =    0.0230  r(max) =   0.1160
     s(3D/4D) =  0.002725
     s(3D/5D) =  0.000894
     s(3D/6D) =  0.000153
     s(5S/5S) =  1.000000   =   0.6690   =    0.5005  r(max) =   0.6378
     s(5S/6S) =  0.000518
     s(5S/7S) = -0.000057
     s(5P/5P) =  1.000000   =   0.6965   =    0.5449  r(max) =   0.6533
     s(5P/6P) =  0.001005
     s(5P/5P) =  1.000000   =   0.7757   =    0.6756  r(max) =   0.7249
     s(5P/6P) =  0.001125
     s(4D/4D) =  1.000000   =   0.3518   =    0.1427  r(max) =   0.3231
     s(4D/5D) =  0.002408
     s(4D/6D) =  0.000329
     s(4D/4D) =  1.000000   =   0.3628   =    0.1515  r(max) =   0.3336
     s(4D/5D) =  0.002402
     s(4D/6D) =  0.000304
     s(6S/6S) =  1.000000   =   1.4813   =    2.4533  r(max) =   1.3528
     s(6S/7S) =  0.001297
     s(6P/6P) =  1.000000   =   1.6612   =    3.1061  r(max) =   1.4773
     s(6P/6P) =  1.000000   =   1.9063   =    4.1008  r(max) =   1.6790
     s(5D/5D) =  1.000000   =   0.8700   =    0.8601  r(max) =   0.7852
     s(5D/6D) =  0.002548
     s(5D/5D) =  1.000000   =   0.8983   =    0.9169  r(max) =   0.8108
     s(5D/6D) =  0.002554
     s(4F/4F) =  1.000000   =   0.3511   =    0.1443  r(max) =   0.2843
     s(4F/5F) =  0.005704
     s(4F/4F) =  1.000000   =   0.3565   =    0.1486  r(max) =   0.2889
     s(4F/5F) =  0.005645
     s(5F/5F) =  1.000000   =   1.4481   =    2.5980  r(max) =   1.0557
     s(5F/5F) =  1.000000   =   1.4961   =    2.7901  r(max) =   1.0814
     s(6D/6D) =  1.000000   =   3.1700   =   11.9754  r(max) =   2.3684
     s(6D/6D) =  1.000000   =   3.3928   =   13.7713  r(max) =   2.5048
     s(7S/7S) =  1.000000   =   4.1294   =   19.3419  r(max) =   3.5051

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/u1.out0000644000077300007730000001675412341332535022053 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47:11 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     U                                                                          
     dirac relativistic calculation

     atomic number is 92.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.20 tr2=1.0E-14
     mesh =2229 r(mesh) = 200.78033 xmin = -8.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -8546.5610     -4273.2805   -116281.8765
     2 0 0.5 2S 1( 2.00)     -1601.8660      -800.9330    -21794.4960
     2 1 0.5 2P 1( 2.00)     -1546.5757      -773.2879    -21042.2330
     2 1 1.5 2P 1( 4.00)     -1262.3649      -631.1824    -17175.3479
     3 0 0.5 3S 1( 2.00)      -405.9994      -202.9997     -5523.9025
     3 1 0.5 3P 1( 2.00)      -380.5467      -190.2734     -5177.6012
     3 1 1.5 3P 1( 4.00)      -314.8388      -157.4194     -4283.6000
     4 0 0.5 4S 1( 2.00)      -104.1408       -52.0704     -1416.9076
     4 1 0.5 4P 1( 2.00)       -92.5679       -46.2839     -1259.4500
     4 1 1.5 4P 1( 4.00)       -75.3305       -37.6653     -1024.9242
     3 2 1.5 3D 1( 4.00)      -274.2122      -137.1061     -3730.8472
     3 2 2.5 3D 1( 6.00)      -260.8238      -130.4119     -3548.6883
     5 0 0.5 5S 1( 2.00)       -23.2250       -11.6125      -315.9918
     5 1 0.5 5P 1( 2.00)       -18.6883        -9.3442      -254.2674
     5 1 1.5 5P 1( 4.00)       -14.5649        -7.2825      -198.1656
     4 2 1.5 4D 1( 4.00)       -56.7854       -28.3927      -772.6042
     4 2 2.5 4D 1( 6.00)       -53.5925       -26.7963      -729.1637
     6 0 0.5 6S 1( 2.00)        -3.6103        -1.8052       -49.1209
     6 1 0.5 6P 1( 2.00)        -2.2986        -1.1493       -31.2744
     6 1 1.5 6P 1( 4.00)        -1.6315        -0.8158       -22.1980
     5 2 1.5 5D 1( 4.00)        -7.8887        -3.9444      -107.3317
     5 2 2.5 5D 1( 6.00)        -7.2720        -3.6360       -98.9407
     4 3 2.5 4F 1( 6.00)       -29.1139       -14.5570      -396.1148
     4 3 3.5 4F 1( 8.00)       -28.2708       -14.1354      -384.6439
     5 3 2.5 5F 1( 4.00)        -0.3802        -0.1901        -5.1729
     5 3 3.5 5F 1( 0.00)        -0.3141        -0.1571        -4.2736
     7 0 0.5 7S 1( 2.00)        -0.3866        -0.1933        -5.2604
     Averaged results
     1 0     1S 1( 2.00)     -8546.5610     -4273.2805   -116281.8765
     2 0     2S 1( 2.00)     -1601.8660      -800.9330    -21794.4960
     2 1     2P 1( 6.00)     -1357.1018      -678.5509    -18464.3096
     3 0     3S 1( 2.00)      -405.9994      -202.9997     -5523.9025
     3 1     3P 1( 6.00)      -336.7414      -168.3707     -4581.6004
     4 0     4S 1( 2.00)      -104.1408       -52.0704     -1416.9076
     4 1     4P 1( 6.00)       -81.0763       -40.5382     -1103.0994
     3 2     3D 1(10.00)      -266.1792      -133.0896     -3621.5519
     5 0     5S 1( 2.00)       -23.2250       -11.6125      -315.9918
     5 1     5P 1( 6.00)       -15.9394        -7.9697      -216.8662
     4 2     4D 1(10.00)       -54.8697       -27.4348      -746.5399
     6 0     6S 1( 2.00)        -3.6103        -1.8052       -49.1209
     6 1     6P 1( 6.00)        -1.8539        -0.9269       -25.2235
     5 2     5D 1(10.00)        -7.5187        -3.7593      -102.2971
     4 3     4F 1(14.00)       -28.6321       -14.3161      -389.5600
     5 3     5F 1( 4.00)        -0.3424        -0.1712        -4.6590
     7 0     7S 1( 2.00)        -0.3866        -0.1933        -5.2604

     eps = 4.4E-15  iter = 28
 
     Etot =  -56574.883801 Ry,  -28287.441901 Ha, -769740.439988 eV

     Ekin =   69437.213096 Ry,   34718.606548 Ha,  944741.329883 eV
     Encl = -145853.865136 Ry,  -72926.932568 Ha,-1984442.755882 eV
     Eh   =   21217.588877 Ry,   10608.794438 Ha,  288679.977761 eV
     Exc  =   -1375.820638 Ry,    -687.910319 Ha,  -18718.991749 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0136   =    0.0003  r(max) =   0.0081
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(1S/5S) =  0.000000
     s(1S/6S) =  0.000000
     s(1S/7S) =  0.000000
     s(2S/2S) =  1.000000   =   0.0563   =    0.0038  r(max) =   0.0481
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2S/5S) =  0.000000
     s(2S/6S) =  0.000000
     s(2S/7S) =  0.000000
     s(2P/2P) =  1.000000   =   0.0456   =    0.0026  r(max) =   0.0352
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(2P/2P) =  1.000000   =   0.0558   =    0.0038  r(max) =   0.0434
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(3S/3S) =  1.000000   =   0.1466   =    0.0247  r(max) =   0.1362
     s(3S/4S) =  0.000000
     s(3S/5S) =  0.000000
     s(3S/6S) =  0.000000
     s(3S/7S) =  0.000000
     s(3P/3P) =  1.000000   =   0.1376   =    0.0222  r(max) =   0.1267
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(3P/3P) =  1.000000   =   0.1560   =    0.0283  r(max) =   0.1440
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(4S/4S) =  1.000000   =   0.3181   =    0.1143  r(max) =   0.3031
     s(4S/5S) =  0.000000
     s(4S/6S) =  0.000000
     s(4S/7S) =  0.000000
     s(4P/4P) =  1.000000   =   0.3161   =    0.1138  r(max) =   0.2983
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(4P/4P) =  1.000000   =   0.3523   =    0.1410  r(max) =   0.3336
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(3D/3D) =  1.000000   =   0.1343   =    0.0212  r(max) =   0.1106
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(3D/3D) =  1.000000   =   0.1398   =    0.0228  r(max) =   0.1151
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(5S/5S) =  1.000000   =   0.6613   =    0.4891  r(max) =   0.6276
     s(5S/6S) =  0.000000
     s(5S/7S) =  0.000000
     s(5P/5P) =  1.000000   =   0.6871   =    0.5303  r(max) =   0.6480
     s(5P/6P) =  0.000000
     s(5P/5P) =  1.000000   =   0.7657   =    0.6582  r(max) =   0.7191
     s(5P/6P) =  0.000000
     s(4D/4D) =  1.000000   =   0.3484   =    0.1399  r(max) =   0.3205
     s(4D/5D) =  0.000000
     s(4D/4D) =  1.000000   =   0.3592   =    0.1485  r(max) =   0.3309
     s(4D/5D) =  0.000000
     s(6S/6S) =  1.000000   =   1.4617   =    2.3873  r(max) =   1.3421
     s(6S/7S) =  0.000000
     s(6P/6P) =  1.000000   =   1.6353   =    3.0078  r(max) =   1.4655
     s(6P/6P) =  1.000000   =   1.8772   =    3.9722  r(max) =   1.6524
     s(5D/5D) =  1.000000   =   0.8557   =    0.8318  r(max) =   0.7728
     s(5D/5D) =  1.000000   =   0.8837   =    0.8871  r(max) =   0.7979
     s(4F/4F) =  1.000000   =   0.3472   =    0.1410  r(max) =   0.2798
     s(4F/5F) =  0.000000
     s(4F/4F) =  1.000000   =   0.3525   =    0.1452  r(max) =   0.2843
     s(4F/5F) =  0.000000
     s(5F/5F) =  1.000000   =   1.4294   =    2.5812  r(max) =   1.0225
     s(5F/5F) =  1.000000   =   1.4841   =    2.8198  r(max) =   1.0473
     s(7S/7S) =  1.000000   =   4.2514   =   20.7344  r(max) =   3.4771

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/pt.out0000644000077300007730000001422112341332535022134 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 7 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Pt                                                                         
     dirac relativistic calculation

     atomic number is 78.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.20 tr2=1.0E-14
     mesh =1871 r(mesh) =  99.81228 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -5781.2411     -2890.6205    -78657.7851
     2 0 0.5 2S 1( 2.00)     -1019.3429      -509.6714    -13868.8654
     2 1 0.5 2P 1( 2.00)      -978.6006      -489.3003    -13314.5386
     2 1 1.5 2P 1( 4.00)      -850.1057      -425.0528    -11566.2760
     3 0 0.5 3S 1( 2.00)      -240.7339      -120.3669     -3275.3508
     3 1 0.5 3P 1( 2.00)      -222.1718      -111.0859     -3022.8015
     3 1 1.5 3P 1( 4.00)      -193.8004       -96.9002     -2636.7885
     4 0 0.5 4S 1( 2.00)       -52.3995       -26.1997      -712.9312
     4 1 0.5 4P 1( 2.00)       -44.4341       -22.2170      -604.5564
     4 1 1.5 4P 1( 4.00)       -37.6339       -18.8169      -512.0350
     3 2 1.5 3D 1( 4.00)      -162.6026       -81.3013     -2212.3212
     3 2 2.5 3D 1( 6.00)      -156.4488       -78.2244     -2128.5945
     5 0 0.5 5S 1( 2.00)        -7.9791        -3.9896      -108.5613
     5 1 0.5 5P 1( 2.00)        -5.3929        -2.6965       -73.3747
     5 1 1.5 5P 1( 4.00)        -4.2400        -2.1200       -57.6886
     4 2 1.5 4D 1( 4.00)       -24.4817       -12.2408      -333.0904
     4 2 2.5 4D 1( 6.00)       -23.2039       -11.6019      -315.7050
     4 3 2.5 4F 1( 6.00)        -6.2664        -3.1332       -85.2586
     4 3 3.5 4F 1( 8.00)        -5.9965        -2.9982       -81.5861
     5 2 1.5 5D 1( 4.00)        -0.8067        -0.4034       -10.9757
     5 2 2.5 5D 1( 5.00)        -0.6952        -0.3476        -9.4592
     6 0 0.5 6S 1( 1.00)        -0.5937        -0.2968        -8.0774
     Averaged results
     1 0     1S 1( 2.00)     -5781.2411     -2890.6205    -78657.7851
     2 0     2S 1( 2.00)     -1019.3429      -509.6714    -13868.8654
     2 1     2P 1( 6.00)      -892.9373      -446.4687    -12149.0302
     3 0     3S 1( 2.00)      -240.7339      -120.3669     -3275.3508
     3 1     3P 1( 6.00)      -203.2575      -101.6288     -2765.4595
     4 0     4S 1( 2.00)       -52.3995       -26.1997      -712.9312
     4 1     4P 1( 6.00)       -39.9006       -19.9503      -542.8755
     3 2     3D 1(10.00)      -158.9103       -79.4552     -2162.0852
     5 0     5S 1( 2.00)        -7.9791        -3.9896      -108.5613
     5 1     5P 1( 6.00)        -4.6243        -2.3122       -62.9173
     4 2     4D 1(10.00)       -23.7150       -11.8575      -322.6592
     4 3     4F 1(14.00)        -6.1121        -3.0561       -83.1600
     5 2     5D 1( 9.00)        -0.7398        -0.3699       -10.0658
     6 0     6S 1( 1.00)        -0.5937        -0.2968        -8.0774

     eps = 4.6E-15  iter = 28
 
     Etot =  -37196.939209 Ry,  -18598.469604 Ha, -506090.095621 eV

     Ekin =   42578.507928 Ry,   21289.253964 Ha,  579310.061712 eV
     Encl =  -93321.814325 Ry,  -46660.907162 Ha,-1269707.856077 eV
     Eh   =   14571.977057 Ry,    7285.988529 Ha,  198261.830658 eV
     Exc  =   -1025.609869 Ry,    -512.804934 Ha,  -13954.131914 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0171   =    0.0004  r(max) =   0.0106
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(1S/5S) =  0.000000
     s(1S/6S) =  0.000000
     s(2S/2S) =  1.000000   =   0.0715   =    0.0061  r(max) =   0.0610
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2S/5S) =  0.000000
     s(2S/6S) =  0.000000
     s(2P/2P) =  1.000000   =   0.0588   =    0.0043  r(max) =   0.0457
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/2P) =  1.000000   =   0.0673   =    0.0055  r(max) =   0.0524
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(3S/3S) =  1.000000   =   0.1857   =    0.0396  r(max) =   0.1726
     s(3S/4S) =  0.000000
     s(3S/5S) =  0.000000
     s(3S/6S) =  0.000000
     s(3P/3P) =  1.000000   =   0.1758   =    0.0361  r(max) =   0.1606
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/3P) =  1.000000   =   0.1913   =    0.0425  r(max) =   0.1754
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(4S/4S) =  1.000000   =   0.4123   =    0.1920  r(max) =   0.3872
     s(4S/5S) =  0.000000
     s(4S/6S) =  0.000000
     s(4P/4P) =  1.000000   =   0.4146   =    0.1957  r(max) =   0.3872
     s(4P/5P) =  0.000000
     s(4P/4P) =  1.000000   =   0.4481   =    0.2283  r(max) =   0.4162
     s(4P/5P) =  0.000000
     s(3D/3D) =  1.000000   =   0.1665   =    0.0325  r(max) =   0.1369
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(3D/3D) =  1.000000   =   0.1712   =    0.0343  r(max) =   0.1402
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(5S/5S) =  1.000000   =   0.9405   =    0.9931  r(max) =   0.8618
     s(5S/6S) =  0.000000
     s(5P/5P) =  1.000000   =   1.0169   =    1.1695  r(max) =   0.9115
     s(5P/5P) =  1.000000   =   1.1146   =    1.4068  r(max) =   0.9874
     s(4D/4D) =  1.000000   =   0.4564   =    0.2410  r(max) =   0.4095
     s(4D/5D) =  0.000000
     s(4D/4D) =  1.000000   =   0.4675   =    0.2526  r(max) =   0.4195
     s(4D/5D) =  0.000000
     s(4F/4F) =  1.000000   =   0.4998   =    0.3029  r(max) =   0.3781
     s(4F/4F) =  1.000000   =   0.5067   =    0.3114  r(max) =   0.3811
     s(5D/5D) =  1.000000   =   1.5546   =    2.8991  r(max) =   1.2060
     s(5D/5D) =  1.000000   =   1.6314   =    3.2195  r(max) =   1.2452
     s(6S/6S) =  1.000000   =   2.9181   =    9.9204  r(max) =   2.3055

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/mg.out0000644000077300007730000000434412341332535022121 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 7 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Mg                                                                         
     dirac relativistic calculation

     atomic number is 12.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.50 tr2=1.0E-14
     mesh = 645 r(mesh) =  81.05220 xmin = -6.00 dx = 0.02000
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)       -95.1448       -47.5724     -1294.5109
     2 0 0.5 2S 1( 2.00)        -6.5757        -3.2879       -89.4670
     2 1 0.5 2P 1( 2.00)        -4.1567        -2.0783       -56.5542
     2 1 1.5 2P 1( 4.00)        -4.1332        -2.0666       -56.2345
     3 0 0.5 3S 1( 2.00)        -0.5062        -0.2531        -6.8868
     Averaged results
     1 0     1S 1( 2.00)       -95.1448       -47.5724     -1294.5109
     2 0     2S 1( 2.00)        -6.5757        -3.2879       -89.4670
     2 1     2P 1( 6.00)        -4.1410        -2.0705       -56.3410
     3 0     3S 1( 2.00)        -0.5062        -0.2531        -6.8868

     eps = 6.8E-15  iter = 11
 
     Etot =    -412.002392 Ry,    -206.001196 Ha,   -5605.577625 eV

     Ekin =     412.932906 Ry,     206.466453 Ha,    5618.237909 eV
     Encl =    -977.667430 Ry,    -488.833715 Ha,  -13301.841863 eV
     Eh   =     197.688585 Ry,      98.844292 Ha,    2689.689985 eV
     Exc  =     -44.956453 Ry,     -22.478227 Ha,    -611.663656 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1297   =    0.0227  r(max) =   0.0850
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6804   =    0.5560  r(max) =   0.5353
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6579   =    0.5523  r(max) =   0.4654
     s(2P/2P) =  1.000000   =   0.6600   =    0.5558  r(max) =   0.4654
     s(3S/3S) =  1.000000   =   3.1240   =   11.6047  r(max) =   2.3991

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/f.out0000644000077300007730000000475712341332535021753 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 4 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     F                                                                          
     scalar relativistic calculation

     atomic number is  9.00
     dft =LDA   lsd =1 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1601 r(mesh) =  99.76081 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)       -52.7206       -26.3603      -717.3008
     2 0     2S 1( 1.00)        -2.8381        -1.4190       -38.6137
     2 1     2P 1( 3.00)        -1.5041        -0.7521       -20.4644
     1 0     1S 2( 1.00)       -52.6640       -26.3320      -716.5297
     2 0     2S 2( 1.00)        -2.7162        -1.3581       -36.9560
     2 1     2P 2( 2.00)        -1.3724        -0.6862       -18.6727

     eps = 2.8E-15  iter = 58
 
     Etot =    -200.174383 Ry,    -100.087192 Ha,   -2723.510989 eV
     Total magnetization:    1.00 Bohr mag. 

     Ekin =     200.023981 Ry,     100.011991 Ha,    2721.464665 eV
     Encl =    -479.088721 Ry,    -239.544361 Ha,   -6518.333552 eV
     Eh   =     100.121087 Ry,      50.060543 Ha,    1362.216665 eV
     Exc  =     -21.230730 Ry,     -10.615365 Ha,    -288.858767 eV
 
     SIC information:
     Esich=     -16.844930 Ry,      -8.422465 Ha,    -229.186930 eV
     Esicxc=     15.058399 Ry,       7.529200 Ha,     204.879941 eV
     Esictot=    -1.786531 Ry,      -0.893265 Ha,     -24.306989 eV
 
     tot-Exc=   -19.444199 Ry,      -9.722099 Ha,    -264.551778 eV
     int-Exc=    -4.385799 Ry,      -2.192900 Ha,     -59.671837 eV
     int-Eh=     83.276157 Ry,      41.638078 Ha,    1133.029735 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1760   =    0.0417  r(max) =   0.1147
     s(1S/2S) =  0.007235
     s(2S/2S) =  1.000000   =   1.0081   =    1.2381  r(max) =   0.7701
     s(2P/2P) =  1.000000   =   1.0643   =    1.4922  r(max) =   0.6996
     s(1S/1S) =  1.000000   =   0.1758   =    0.0416  r(max) =   0.1147
     s(1S/2S) =  0.007130
     s(2S/2S) =  1.000000   =   1.0199   =    1.2702  r(max) =   0.7701
     s(2P/2P) =  1.000000   =   1.0980   =    1.5997  r(max) =   0.7109

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/w.out0000644000077300007730000001422112341332535021757 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47:12 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     W                                                                          
     dirac relativistic calculation

     atomic number is 74.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.20 tr2=1.0E-14
     mesh =2115 r(mesh) = 100.27685 xmin = -8.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -5124.0806     -2562.0403    -69716.6626
     2 0 0.5 2S 1( 2.00)      -887.9300      -443.9650    -12080.9023
     2 1 0.5 2P 1( 2.00)      -850.6370      -425.3185    -11573.5051
     2 1 1.5 2P 1( 4.00)      -750.0544      -375.0272    -10205.0091
     3 0 0.5 3S 1( 2.00)      -205.6152      -102.8076     -2797.5375
     3 1 0.5 3P 1( 2.00)      -188.7472       -94.3736     -2568.0356
     3 1 1.5 3P 1( 4.00)      -166.8906       -83.4453     -2270.6618
     4 0 0.5 4S 1( 2.00)       -42.9763       -21.4881      -584.7217
     4 1 0.5 4P 1( 2.00)       -35.8969       -17.9485      -488.4026
     4 1 1.5 4P 1( 4.00)       -30.8038       -15.4019      -419.1077
     3 2 1.5 3D 1( 4.00)      -138.2137       -69.1068     -1880.4925
     3 2 2.5 3D 1( 6.00)      -133.4271       -66.7136     -1815.3685
     5 0 0.5 5S 1( 2.00)        -6.2300        -3.1150       -84.7634
     5 1 0.5 5P 1( 2.00)        -4.0880        -2.0440       -55.6196
     5 1 1.5 5P 1( 4.00)        -3.3233        -1.6616       -45.2154
     4 2 1.5 4D 1( 4.00)       -19.0749        -9.5375      -259.5274
     4 2 2.5 4D 1( 6.00)       -18.1260        -9.0630      -246.6165
     4 3 2.5 4F 1( 6.00)        -3.3017        -1.6508       -44.9216
     4 3 3.5 4F 1( 8.00)        -3.1246        -1.5623       -42.5119
     5 2 1.5 5D 1( 4.00)        -0.5856        -0.2928        -7.9676
     5 2 2.5 5D 1( 0.00)        -0.5221        -0.2611        -7.1038
     6 0 0.5 6S 1( 2.00)        -0.5592        -0.2796        -7.6076
     Averaged results
     1 0     1S 1( 2.00)     -5124.0806     -2562.0403    -69716.6626
     2 0     2S 1( 2.00)      -887.9300      -443.9650    -12080.9023
     2 1     2P 1( 6.00)      -783.5819      -391.7910    -10661.1744
     3 0     3S 1( 2.00)      -205.6152      -102.8076     -2797.5375
     3 1     3P 1( 6.00)      -174.1761       -87.0881     -2369.7864
     4 0     4S 1( 2.00)       -42.9763       -21.4881      -584.7217
     4 1     4P 1( 6.00)       -32.5015       -16.2508      -442.2060
     3 2     3D 1(10.00)      -135.3417       -67.6709     -1841.4181
     5 0     5S 1( 2.00)        -6.2300        -3.1150       -84.7634
     5 1     5P 1( 6.00)        -3.5782        -1.7891       -48.6835
     4 2     4D 1(10.00)       -18.5056        -9.2528      -251.7808
     4 3     4F 1(14.00)        -3.2005        -1.6002       -43.5446
     5 2     5D 1( 4.00)        -0.5475        -0.2738        -7.4493
     6 0     6S 1( 2.00)        -0.5592        -0.2796        -7.6076

     eps = 4.0E-15  iter = 28
 
     Etot =  -32607.188297 Ry,  -16303.594149 Ha, -443643.358682 eV

     Ekin =   36750.776748 Ry,   18375.388374 Ha,  500019.746624 eV
     Encl =  -81259.769271 Ry,  -40629.884636 Ha,-1105595.387030 eV
     Eh   =   12834.733657 Ry,    6417.366828 Ha,  174625.432138 eV
     Exc  =    -932.929430 Ry,    -466.464715 Ha,  -12693.150414 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0183   =    0.0005  r(max) =   0.0114
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(1S/5S) =  0.000000
     s(1S/6S) =  0.000000
     s(2S/2S) =  1.000000   =   0.0767   =    0.0070  r(max) =   0.0653
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2S/5S) =  0.000000
     s(2S/6S) =  0.000000
     s(2P/2P) =  1.000000   =   0.0634   =    0.0050  r(max) =   0.0494
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/2P) =  1.000000   =   0.0713   =    0.0062  r(max) =   0.0557
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(3S/3S) =  1.000000   =   0.1996   =    0.0457  r(max) =   0.1849
     s(3S/4S) =  0.000000
     s(3S/5S) =  0.000000
     s(3S/6S) =  0.000000
     s(3P/3P) =  1.000000   =   0.1894   =    0.0418  r(max) =   0.1734
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/3P) =  1.000000   =   0.2041   =    0.0484  r(max) =   0.1864
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(4S/4S) =  1.000000   =   0.4466   =    0.2253  r(max) =   0.4181
     s(4S/5S) =  0.000000
     s(4S/6S) =  0.000000
     s(4P/4P) =  1.000000   =   0.4509   =    0.2317  r(max) =   0.4181
     s(4P/5P) =  0.000000
     s(4P/4P) =  1.000000   =   0.4839   =    0.2664  r(max) =   0.4457
     s(4P/5P) =  0.000000
     s(3D/3D) =  1.000000   =   0.1784   =    0.0374  r(max) =   0.1466
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(3D/3D) =  1.000000   =   0.1829   =    0.0392  r(max) =   0.1502
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(5S/5S) =  1.000000   =   1.0519   =    1.2435  r(max) =   0.9531
     s(5S/6S) =  0.000000
     s(5P/5P) =  1.000000   =   1.1536   =    1.5078  r(max) =   1.0161
     s(5P/5P) =  1.000000   =   1.2547   =    1.7854  r(max) =   1.1007
     s(4D/4D) =  1.000000   =   0.4988   =    0.2884  r(max) =   0.4422
     s(4D/5D) =  0.000000
     s(4D/4D) =  1.000000   =   0.5100   =    0.3013  r(max) =   0.4529
     s(4D/5D) =  0.000000
     s(4F/4F) =  1.000000   =   0.5823   =    0.4218  r(max) =   0.4181
     s(4F/4F) =  1.000000   =   0.5911   =    0.4351  r(max) =   0.4248
     s(5D/5D) =  1.000000   =   1.8773   =    4.2712  r(max) =   1.4105
     s(5D/5D) =  1.000000   =   1.9639   =    4.7082  r(max) =   1.4564
     s(6S/6S) =  1.000000   =   3.1538   =   11.4895  r(max) =   2.5701

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/cu1.out0000644000077300007730000000577012341332535022212 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 6 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Cu +                                                                       
     dirac relativistic calculation

     atomic number is 29.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.20 tr2=1.0E-14
     mesh =1747 r(mesh) =  99.55439 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -658.0725      -329.0362     -8953.5316
     2 0 0.5 2S 1( 2.00)       -80.5576       -40.2788     -1096.0418
     2 1 0.5 2P 1( 2.00)       -71.1799       -35.5899      -968.4516
     2 1 1.5 2P 1( 4.00)       -69.6253       -34.8126      -947.3000
     3 0 0.5 3S 1( 2.00)        -9.6409        -4.8205      -131.1717
     3 1 0.5 3P 1( 2.00)        -6.6446        -3.3223       -90.4044
     3 1 1.5 3P 1( 4.00)        -6.4469        -3.2235       -87.7150
     3 2 1.5 3D 1( 4.00)        -1.4622        -0.7311       -19.8939
     3 2 2.5 3D 1( 6.00)        -1.4394        -0.7197       -19.5845
     Averaged results
     1 0     1S 1( 2.00)      -658.0725      -329.0362     -8953.5316
     2 0     2S 1( 2.00)       -80.5576       -40.2788     -1096.0418
     2 1     2P 1( 6.00)       -70.1435       -35.0717      -954.3505
     3 0     3S 1( 2.00)        -9.6409        -4.8205      -131.1717
     3 1     3P 1( 6.00)        -6.5128        -3.2564       -88.6115
     3 2     3D 1(10.00)        -1.4485        -0.7243       -19.7083

     eps = 7.8E-15  iter = 29
 
     Etot =   -3361.967225 Ry,   -1680.983613 Ha,  -45741.890346 eV

     Ekin =    3421.832249 Ry,    1710.916125 Ha,   46556.395419 eV
     Encl =   -8047.906080 Ry,   -4023.953040 Ha, -109497.330808 eV
     Eh   =    1454.449793 Ry,     727.224897 Ha,   19788.795815 eV
     Exc  =    -190.343188 Ry,     -95.171594 Ha,   -2589.750772 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0520   =    0.0036  r(max) =   0.0339
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2333   =    0.0643  r(max) =   0.1957
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.2020   =    0.0502  r(max) =   0.1552
     s(2P/3P) =  0.000000
     s(2P/2P) =  1.000000   =   0.2053   =    0.0517  r(max) =   0.1577
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   0.7047   =    0.5742  r(max) =   0.6094
     s(3P/3P) =  1.000000   =   0.7304   =    0.6307  r(max) =   0.6045
     s(3P/3P) =  1.000000   =   0.7409   =    0.6490  r(max) =   0.6143
     s(3D/3D) =  1.000000   =   0.9444   =    1.2137  r(max) =   0.5855
     s(3D/3D) =  1.000000   =   0.9529   =    1.2378  r(max) =   0.5902

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/ne_oep.out0000644000077300007730000000317612341332535022765 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47:12 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Ne                                                                         

     atomic number is 10.00
     dft =OEP   lsd =0 sic =0 latt =0  beta=0.30 tr2=1.0E-14
     mesh = 401 r(mesh) =  40.34288 xmin = -4.00 dx = 0.02500
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -61.6397       -30.8199      -838.6511
     2 0     2S 1( 2.00)        -3.4362        -1.7181       -46.7524
     2 1     2P 1( 6.00)        -1.7014        -0.8507       -23.1488
 
     OEP WARNING: printed eigenvalues were shifted by
                 shift :        -0.0779        -0.0389        -1.0598

     eps = 7.1E-15  iter = 21
 
     Etot =    -257.090829 Ry,    -128.545414 Ha,   -3497.898617 eV

     Ekin =     257.091039 Ry,     128.545520 Ha,    3497.901478 eV
     Encl =    -622.266060 Ry,    -311.133030 Ha,   -8466.360306 eV
     Eh   =     132.294230 Ry,      66.147115 Ha,    1799.954541 eV
     Exc  =     -24.210039 Ry,     -12.105019 Ha,    -329.394331 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1579   =    0.0336  r(max) =   0.1025
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   0.8941   =    0.9712  r(max) =   0.6855
     s(2P/2P) =  1.000000   =   0.9645   =    1.2269  r(max) =   0.6360

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/c_oep.out0000644000077300007730000000431212341332535022576 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47:12 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     C                                                                          

     atomic number is  6.00
     dft =OEP   lsd =1 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1437 r(mesh) =  40.29553 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)       -20.5291       -10.2645      -279.3122
     2 0     2S 1( 1.00)        -1.5168        -0.7584       -20.6373
     2 1     2P 1( 2.00)        -0.8705        -0.4352       -11.8434
     1 0     1S 2( 1.00)       -20.6833       -10.3417      -281.4109
     2 0     2S 2( 1.00)        -1.1645        -0.5822       -15.8437
     2 1     2P 2( 0.00)        -0.5586        -0.2793        -7.6000
 
     OEP WARNING: printed eigenvalues were shifted by
        spin 1   shift :        -0.0497        -0.0248        -0.6762
        spin 2   shift :        -0.0416        -0.0208        -0.5665

     eps = 3.0E-15  iter = 34
 
     Etot =     -75.377824 Ry,     -37.688912 Ha,   -1025.567449 eV
     Total magnetization:    2.00 Bohr mag. 

     Ekin =      75.378196 Ry,      37.689098 Ha,    1025.572508 eV
     Encl =    -176.283970 Ry,     -88.141985 Ha,   -2398.465384 eV
     Eh   =      35.620666 Ry,      17.810333 Ha,     484.643808 eV
     Exc  =     -10.092716 Ry,      -5.046358 Ha,    -137.318381 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2702   =    0.0989  r(max) =   0.1749
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   1.5459   =    2.8694  r(max) =   1.2120
     s(2P/2P) =  1.000000   =   1.7063   =    3.7089  r(max) =   1.2023
     s(1S/1S) =  1.000000   =   0.2685   =    0.0974  r(max) =   0.1749
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   1.6433   =    3.2906  r(max) =   1.2414
     s(2P/2P) =  1.000000   =   2.0071   =    5.3136  r(max) =   1.2921

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/he.out0000644000077300007730000000346012341332535022110 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 5 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     He                                                                         

     atomic number is  2.00
     dft =PBE   lsd =1 sic =1 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1539 r(mesh) = 100.56988 xmin = -7.00 dx = 0.00800
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)        -1.8770        -0.9385       -25.5373
     1 0     1S 2( 1.00)        -1.8770        -0.9385       -25.5373

     eps = 6.9E-15  iter = 73
 
     Etot =      -5.785260 Ry,      -2.892630 Ha,     -78.712459 eV
     Total magnetization:    0.00 Bohr mag. 

     Ekin =       5.731257 Ry,       2.865628 Ha,      77.977711 eV
     Encl =     -13.511472 Ry,      -6.755736 Ha,    -183.832928 eV
     Eh   =       4.113936 Ry,       2.056968 Ha,      55.972940 eV
     Exc  =      -2.118979 Ry,      -1.059490 Ha,     -28.830182 eV
 
     SIC information:
     Esich=      -2.056968 Ry,      -1.028484 Ha,     -27.986470 eV
     Esicxc=      2.053608 Ry,       1.026804 Ha,      27.940761 eV
     Esictot=    -0.003360 Ry,      -0.001680 Ha,      -0.045709 eV
 
     tot-Exc=    -2.115620 Ry,      -1.057810 Ha,     -28.784473 eV
     int-Exc=    -0.062012 Ry,      -0.031006 Ha,      -0.843712 eV
     int-Eh=      2.056968 Ry,       1.028484 Ha,      27.986470 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.9236   =    1.1722  r(max) =   0.5728
     s(1S/1S) =  1.000000   =   0.9236   =    1.1722  r(max) =   0.5728

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/reference/ar.out0000644000077300007730000000625012341332535022116 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:47: 3 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Ar                                                                         

     atomic number is 18.00
     dft =LDA   lsd =1 sic =1 latt =0  beta=0.30 tr2=1.0E-14
     mesh =1687 r(mesh) =  99.24864 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)      -236.5834      -118.2917     -3218.8812
     2 0     2S 1( 1.00)       -23.1882       -11.5941      -315.4919
     2 1     2P 1( 3.00)       -18.8248        -9.4124      -256.1249
     3 0     3S 1( 1.00)        -2.2210        -1.1105       -30.2187
     3 1     3P 1( 3.00)        -1.1586        -0.5793       -15.7632
     1 0     1S 2( 1.00)      -236.5834      -118.2917     -3218.8812
     2 0     2S 2( 1.00)       -23.1882       -11.5941      -315.4919
     2 1     2P 2( 3.00)       -18.8248        -9.4124      -256.1249
     3 0     3S 2( 1.00)        -2.2210        -1.1105       -30.2187
     3 1     3P 2( 3.00)        -1.1586        -0.5793       -15.7632

     eps = 6.7E-15  iter = 44
 
     Etot =   -1056.854100 Ry,    -528.427050 Ha,  -14379.231304 eV
     Total magnetization:    0.00 Bohr mag. 

     Ekin =    1055.678489 Ry,     527.839244 Ha,   14363.236297 eV
     Encl =   -2512.915867 Ry,   -1256.457933 Ha,  -34189.959130 eV
     Eh   =     464.001471 Ry,     232.000735 Ha,    6313.061064 eV
     Exc  =     -63.618193 Ry,     -31.809097 Ha,    -865.569535 eV
 
     SIC information:
     Esich=     -45.328235 Ry,     -22.664118 Ha,    -616.722003 eV
     Esicxc=     40.341087 Ry,      20.170544 Ha,     548.868403 eV
     Esictot=    -4.987148 Ry,      -2.493574 Ha,     -67.853601 eV
 
     tot-Exc=   -58.631045 Ry,     -29.315522 Ha,    -797.715934 eV
     int-Exc=   -18.289958 Ry,      -9.144979 Ha,    -248.847532 eV
     int-Eh=    418.673235 Ry,     209.336618 Ha,    5696.339061 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0861   =    0.0099  r(max) =   0.0565
     s(1S/2S) =  0.004037
     s(1S/3S) =  0.001015
     s(2S/2S) =  1.000000   =   0.4182   =    0.2075  r(max) =   0.3415
     s(2S/3S) =  0.003320
     s(2P/2P) =  1.000000   =   0.3763   =    0.1758  r(max) =   0.2819
     s(2P/3P) =  0.008009
     s(3S/3S) =  1.000000   =   1.4177   =    2.3464  r(max) =   1.1801
     s(3P/3P) =  1.000000   =   1.6636   =    3.3385  r(max) =   1.2887
     s(1S/1S) =  1.000000   =   0.0861   =    0.0099  r(max) =   0.0565
     s(1S/2S) =  0.004037
     s(1S/3S) =  0.001015
     s(2S/2S) =  1.000000   =   0.4182   =    0.2075  r(max) =   0.3415
     s(2S/3S) =  0.003320
     s(2P/2P) =  1.000000   =   0.3763   =    0.1758  r(max) =   0.2819
     s(2P/3P) =  0.008009
     s(3S/3S) =  1.000000   =   1.4177   =    2.3464  r(max) =   1.1801
     s(3P/3P) =  1.000000   =   1.6636   =    3.3385  r(max) =   1.2887

     ------------------------ End of All-electron run ------------------------

atomic/examples/all-electron/cu.in0000644000077300007730000000030612341332535017760 0ustar  giannozzgiannozz &input
        title='Cu +',
        zed=29.,
        xmin=-6,
        rel=0,
        lsd=0,
        isic=1,
        latt=0,
        iswitch=1,
        config='[Ar] 3d10'
        dft='NOX-NOC',
 /
atomic/examples/pseudo-LDA-0.5/0000755000077300007730000000000012341332543016635 5ustar  giannozzgiannozzatomic/examples/pseudo-LDA-0.5/Si.pz-vbc.UPF0000644000077300007730000017736412341332535021007 0ustar  giannozzgiannozz
Generated using unknown code
Author: von Barth and Car   Generation date: before 1984
Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
    0        The Pseudo was generated with a Non-Relativistic Calculation
  0.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3S  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
3P  0  1  2.00      0.00000000000      0.00000000000      0.00000000000




   0                   Version Number
  Si                   Element
   NC                  Norm - Conserving pseudopotential
    F                  Nonlinear Core Correction
 SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
    4.00000000000      Z valence
    0.00000000000      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
  431                  Number of points in mesh
    2    2             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3S  0  2.00
                       3P  1  2.00




  
  1.30825992062E-03  1.34137867819E-03  1.37533584110E-03  1.41015263368E-03
  1.44585081756E-03  1.48245270526E-03  1.51998117417E-03  1.55845968079E-03
  1.59791227544E-03  1.63836361728E-03  1.67983898971E-03  1.72236431620E-03
  1.76596617645E-03  1.81067182305E-03  1.85650919848E-03  1.90350695260E-03
  1.95169446052E-03  2.00110184102E-03  2.05175997530E-03  2.10370052636E-03
  2.15695595874E-03  2.21155955880E-03  2.26754545558E-03  2.32494864208E-03
  2.38380499717E-03  2.44415130798E-03  2.50602529292E-03  2.56946562524E-03
  2.63451195723E-03  2.70120494495E-03  2.76958627369E-03  2.83969868402E-03
  2.91158599845E-03  2.98529314892E-03  3.06086620479E-03  3.13835240167E-03
  3.21780017097E-03  3.29925917012E-03  3.38278031365E-03  3.46841580500E-03
  3.55621916913E-03  3.64624528601E-03  3.73855042489E-03  3.83319227948E-03
  3.93023000403E-03  4.02972425027E-03  4.13173720535E-03  4.23633263067E-03
  4.34357590180E-03  4.45353404926E-03  4.56627580048E-03  4.68187162272E-03
  4.80039376712E-03  4.92191631390E-03  5.04651521860E-03  5.17426835959E-03
  5.30525558674E-03  5.43955877133E-03  5.57726185723E-03  5.71845091334E-03
  5.86321418742E-03  6.01164216124E-03  6.16382760710E-03  6.31986564586E-03
  6.47985380639E-03  6.64389208648E-03  6.81208301540E-03  6.98453171795E-03
  7.16134598020E-03  7.34263631681E-03  7.52851604013E-03  7.71910133106E-03
  7.91451131160E-03  8.11486811934E-03  8.32029698382E-03  8.53092630477E-03
  8.74688773236E-03  8.96831624951E-03  9.19535025627E-03  9.42813165627E-03
  9.66680594547E-03  9.91152230307E-03  1.01624336848E-02  1.04196969183E-02
  1.06834728016E-02  1.09539262032E-02  1.12312261653E-02  1.15155460093E-02
  1.18070634444E-02  1.21059606785E-02  1.24124245322E-02  1.27266465552E-02
  1.30488231466E-02  1.33791556773E-02  1.37178506158E-02  1.40651196574E-02
  1.44211798568E-02  1.47862537629E-02  1.51605695591E-02  1.55443612047E-02
  1.59378685820E-02  1.63413376461E-02  1.67550205781E-02  1.71791759435E-02
  1.76140688530E-02  1.80599711289E-02  1.85171614747E-02  1.89859256492E-02
  1.94665566453E-02  1.99593548730E-02  2.04646283472E-02  2.09826928803E-02
  2.15138722794E-02  2.20584985491E-02  2.26169120985E-02  2.31894619542E-02
  2.37765059784E-02  2.43784110929E-02  2.49955535079E-02  2.56283189576E-02
  2.62771029408E-02  2.69423109688E-02  2.76243588182E-02  2.83236727911E-02
  2.90406899815E-02  2.97758585485E-02  3.05296379963E-02  3.13024994618E-02
  3.20949260084E-02  3.29074129285E-02  3.37404680529E-02  3.45946120682E-02
  3.54703788422E-02  3.63683157577E-02  3.72889840544E-02  3.82329591799E-02
  3.92008311496E-02  4.01932049148E-02  4.12107007415E-02  4.22539545976E-02
  4.33236185509E-02  4.44203611761E-02  4.55448679730E-02  4.66978417950E-02
  4.78800032883E-02  4.90920913422E-02  5.03348635513E-02  5.16090966887E-02
  5.29155871916E-02  5.42551516589E-02  5.56286273622E-02  5.70368727685E-02
  5.84807680770E-02  5.99612157692E-02  6.14791411732E-02  6.30354930418E-02
  6.46312441454E-02  6.62673918806E-02  6.79449588929E-02  6.96649937163E-02
  7.14285714286E-02  7.32367943232E-02  7.50907925983E-02  7.69917250632E-02
  7.89407798625E-02  8.09391752191E-02  8.29881601949E-02  8.50890154723E-02
  8.72430541543E-02  8.94516225851E-02  9.17161011920E-02  9.40379053477E-02
  9.64184862554E-02  9.88593318558E-02  1.01361967757E-01  1.03927958187E-01
  1.06558906974E-01  1.09256458547E-01  1.12022298964E-01  1.14858156963E-01
  1.17765805050E-01  1.20747060599E-01  1.23803786991E-01  1.26937894780E-01
  1.30151342885E-01  1.33446139817E-01  1.36824344930E-01  1.40288069712E-01
  1.43839479105E-01  1.47480792855E-01  1.51214286901E-01  1.55042294799E-01
  1.58967209178E-01  1.62991483238E-01  1.67117632280E-01  1.71348235283E-01
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  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
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  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  
  
    2    1             Beta    L
   359
  8.85855592715E-06  9.31274280176E-06  9.79021610007E-06  1.02921699527E-05
  1.08198594009E-05  1.13746040450E-05  1.19577907406E-05  1.25708778813E-05
  1.32153984123E-05  1.38929641127E-05  1.46052690854E-05  1.53540945150E-05
  1.61413134262E-05  1.69688913180E-05  1.78389015496E-05  1.87535172499E-05
  1.97150273380E-05  2.07258317635E-05  2.17884637137E-05  2.29055753356E-05
  2.40799615291E-05  2.53145599458E-05  2.66124573325E-05  2.79768974611E-05
  2.94112938169E-05  3.09192327695E-05  3.25044830880E-05  3.41710086290E-05
  3.59229794378E-05  3.77647717455E-05  3.97009949328E-05  4.17364883534E-05
  4.38763403654E-05  4.61259026040E-05  4.84908010798E-05  5.09769456920E-05
  5.35905556020E-05  5.63381655728E-05  5.92266434104E-05  6.22632121636E-05
  6.54554643921E-05  6.88113811917E-05  7.23393528052E-05  7.60482024045E-05
  7.99472019407E-05  8.40460975093E-05  8.83551410599E-05  9.28851030689E-05
  9.76473105897E-05  1.02653671026E-04  1.07916697487E-04  1.13449553178E-04
  1.19266065646E-04  1.25380782268E-04  1.31808984491E-04  1.38566748071E-04
  1.45670965236E-04  1.53139395400E-04  1.60990712696E-04  1.69244534472E-04
  1.77921516397E-04  1.87043334947E-04  1.96632792011E-04  2.06713862398E-04
  2.17311741322E-04  2.28452939473E-04  2.40165282898E-04  2.52478071492E-04
  2.65422047135E-04  2.79029599735E-04  2.93334735334E-04  3.08373202808E-04
  3.24182588825E-04  3.40802396922E-04  3.58274189997E-04  3.76641605885E-04
  3.95950579101E-04  4.16249324632E-04  4.37588607191E-04  4.60021740787E-04
  4.83604778592E-04  5.08396655165E-04  5.34459312767E-04  5.61857875187E-04
  5.90660789793E-04  6.20940032936E-04  6.52771235979E-04  6.86233938109E-04
  7.21411712173E-04  7.58392449000E-04  7.97268498857E-04  8.38136971372E-04
  8.81099940141E-04  9.26264694752E-04  9.73744024341E-04  1.02365648509E-03
  1.07612669919E-03  1.13128566948E-03  1.18927109372E-03  1.25022774206E-03
  1.31430773901E-03  1.38167101946E-03  1.45248570501E-03  1.52692851156E-03
  1.60518517226E-03  1.68745092333E-03  1.77393081483E-03  1.86484089289E-03
  1.96040758940E-03  2.06086929903E-03  2.16647652831E-03  2.27749236079E-03
  2.39419371386E-03  2.51687132593E-03  2.64583069361E-03  2.78139316572E-03
  2.92389656018E-03  3.07369546204E-03  3.23116294605E-03  3.39669087042E-03
  3.57069111912E-03  3.75359668297E-03  3.94586226219E-03  4.14796597504E-03
  4.36041042874E-03  4.58372315260E-03  4.81845908654E-03  5.06520116313E-03
  5.32456183492E-03  5.59718475396E-03  5.88374612794E-03  6.18495638554E-03
  6.50156215047E-03  6.83434757291E-03  7.18413691777E-03  7.55179555852E-03
  7.93823301715E-03  8.34440456563E-03  8.77131376240E-03  9.22001449752E-03
  9.69161412752E-03  1.01872754823E-02  1.07082196410E-02  1.12557294750E-02
  1.18311517390E-02  1.24359010310E-02  1.30714622961E-02  1.37393951907E-02
  1.44413366679E-02  1.51790057308E-02  1.59542057672E-02  1.67688337799E-02
  1.76248737627E-02  1.85244135440E-02  1.94696421302E-02  2.04628567613E-02
  2.15064698732E-02  2.26030064997E-02  2.37551220708E-02  2.49655964337E-02
  2.62373498167E-02  2.75734397327E-02  2.89770750562E-02  3.04516173193E-02
  3.20005912617E-02  3.36276920124E-02  3.53367888914E-02  3.71319352415E-02
  3.90173795351E-02  4.09975698784E-02  4.30771597421E-02  4.52610258528E-02
  4.75542668325E-02  4.99622201853E-02  5.24904693535E-02  5.51448470856E-02
  5.79314600670E-02  6.08566800218E-02  6.39271715604E-02  6.71498910607E-02
  7.05321002466E-02  7.40813771782E-02  7.78056261195E-02  8.17130908329E-02
  8.58123572038E-02  9.01123714536E-02  9.46224442956E-02  9.93522656855E-02
  1.04311908307E-01  1.09511836636E-01  1.14962921303E-01  1.20676432378E-01
  1.26664062095E-01  1.32937915217E-01  1.39510517487E-01  1.46394818740E-01
  1.53604188847E-01  1.61152422850E-01  1.69053713852E-01  1.77322687259E-01
  1.85974327668E-01  1.95024042984E-01  2.04487540599E-01  2.14380951606E-01
  2.24720616685E-01  2.35523222541E-01  2.46805659219E-01  2.58585001499E-01
  2.70878463642E-01  2.83703297711E-01  2.97076766853E-01  3.11016030646E-01
  3.25538059091E-01  3.40659486768E-01  3.56396578980E-01  3.72764963223E-01
  3.89779613145E-01  4.07454553844E-01  4.25802744259E-01  4.44835850030E-01
  4.64563991982E-01  4.84995483034E-01  5.06136579151E-01  5.27991106862E-01
  5.50560198858E-01  5.73841891562E-01  5.97830708857E-01  6.22517244622E-01
  6.47887743105E-01  6.73923536679E-01  7.00600590082E-01  7.27888895783E-01
  7.55751942348E-01  7.84146083523E-01  8.13019904628E-01  8.42313581396E-01
  8.71958252165E-01  9.01875333327E-01  9.31975865487E-01  9.62159905026E-01
  9.92315923669E-01  1.02232025225E+00  1.05203662645E+00  1.08131564660E+00
  1.10999492296E+00  1.13789834810E+00  1.16483671120E+00  1.19060765520E+00
  1.21499601331E+00  1.23777533195E+00  1.25870793699E+00  1.27754751271E+00
  1.29404003869E+00  1.30792681123E+00  1.31894689524E+00  1.32684066785E+00
  1.33135325746E+00  1.33223938356E+00  1.32926787274E+00  1.32222691102E+00
  1.31093011532E+00  1.29522225322E+00  1.27498548862E+00  1.25014598364E+00
  1.22067976449E+00  1.18661877941E+00  1.14805612306E+00  1.10515058417E+00
  1.05812978718E+00  1.00729227609E+00  9.53007666632E-01  8.95714963864E-01
  8.35918574324E-01  7.74182117173E-01  7.11119815352E-01  6.47385441535E-01
  5.83659229570E-01  5.20632657218E-01  4.58991859834E-01  3.99400107725E-01
  3.42479886306E-01  2.88795544123E-01  2.38837195864E-01  1.93006684515E-01
  1.51606425963E-01  1.14831739656E-01  8.27672263457E-02  5.53874313492E-02
  3.25619009130E-02  1.40643868234E-02 -4.14221888248E-04 -1.12499692866E-02
 -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02
 -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02
 -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03
 -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03
 -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04
 -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05
 -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06
 -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07
 -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09
 -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
 -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
 -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  
  
    2                  Number of nonzero Dij
    1    1  1.52388501179E+00
    2    2  3.68330413052E+00
  




3S    0  2.00          Wavefunction
  1.84219730000E-04  1.88883320000E-04  1.93664970000E-04  1.98567680000E-04
  2.03594500000E-04  2.08748580000E-04  2.14033140000E-04  2.19451480000E-04
  2.25007000000E-04  2.30703160000E-04  2.36543530000E-04  2.42531750000E-04
  2.48671580000E-04  2.54966840000E-04  2.61421470000E-04  2.68039520000E-04
  2.74825110000E-04  2.81782490000E-04  2.88916010000E-04  2.96230130000E-04
  3.03729420000E-04  3.11418570000E-04  3.19302380000E-04  3.27385790000E-04
  3.35673860000E-04  3.44171760000E-04  3.52884800000E-04  3.61818440000E-04
  3.70978260000E-04  3.80369980000E-04  3.89999490000E-04  3.99872810000E-04
  4.09996100000E-04  4.20375690000E-04  4.31018090000E-04  4.41929940000E-04
  4.53118080000E-04  4.64589490000E-04  4.76351350000E-04  4.88411020000E-04
  5.00776050000E-04  5.13454160000E-04  5.26453290000E-04  5.39781570000E-04
  5.53447340000E-04  5.67459150000E-04  5.81825760000E-04  5.96556170000E-04
  6.11659600000E-04  6.27145490000E-04  6.43023530000E-04  6.59303670000E-04
  6.75996080000E-04  6.93111240000E-04  7.10659830000E-04  7.28652860000E-04
  7.47101590000E-04  7.66017560000E-04  7.85412630000E-04  8.05298940000E-04
  8.25688950000E-04  8.46595430000E-04  8.68031470000E-04  8.90010510000E-04
  9.12546320000E-04  9.35653020000E-04  9.59345100000E-04  9.83637410000E-04
  1.00854520000E-03  1.03408400000E-03  1.06027000000E-03  1.08711940000E-03
  1.11464920000E-03  1.14287670000E-03  1.17181950000E-03  1.20149590000E-03
  1.23192440000E-03  1.26312420000E-03  1.29511490000E-03  1.32791650000E-03
  1.36154980000E-03  1.39603580000E-03  1.43139620000E-03  1.46765330000E-03
  1.50483000000E-03  1.54294950000E-03  1.58203590000E-03  1.62211390000E-03
  1.66320870000E-03  1.70534620000E-03  1.74855290000E-03  1.79285630000E-03
  1.83828420000E-03  1.88486540000E-03  1.93262920000E-03  1.98160600000E-03
  2.03182660000E-03  2.08332300000E-03  2.13612770000E-03  2.19027420000E-03
  2.24579700000E-03  2.30273120000E-03  2.36111300000E-03  2.42097970000E-03
  2.48236920000E-03  2.54532080000E-03  2.60987460000E-03  2.67607180000E-03
  2.74395480000E-03  2.81356700000E-03  2.88495300000E-03  2.95815860000E-03
  3.03323090000E-03  3.11021810000E-03  3.18917000000E-03  3.27013730000E-03
  3.35317250000E-03  3.43832930000E-03  3.52566300000E-03  3.61523020000E-03
  3.70708940000E-03  3.80130040000E-03  3.89792490000E-03  3.99702610000E-03
  4.09866920000E-03  4.20292100000E-03  4.30985050000E-03  4.41952830000E-03
  4.53202720000E-03  4.64742230000E-03  4.76579040000E-03  4.88721110000E-03
  5.01176570000E-03  5.13953850000E-03  5.27061600000E-03  5.40508710000E-03
  5.54304390000E-03  5.68458070000E-03  5.82979520000E-03  5.97878770000E-03
  6.13166180000E-03  6.28852440000E-03  6.44948570000E-03  6.61465930000E-03
  6.78416270000E-03  6.95811690000E-03  7.13664720000E-03  7.31988280000E-03
  7.50795720000E-03  7.70100860000E-03  7.89917990000E-03  8.10261860000E-03
  8.31147780000E-03  8.52591570000E-03  8.74609630000E-03  8.97218930000E-03
  9.20437090000E-03  9.44282370000E-03  9.68773700000E-03  9.93930750000E-03
  1.01977390000E-02  1.04632450000E-02  1.07360440000E-02  1.10163660000E-02
  1.13044500000E-02  1.16005440000E-02  1.19049070000E-02  1.22178080000E-02
  1.25395290000E-02  1.28703630000E-02  1.32106150000E-02  1.35606070000E-02
  1.39206710000E-02  1.42911580000E-02  1.46724340000E-02  1.50648810000E-02
  1.54689010000E-02  1.58849150000E-02  1.63133630000E-02  1.67547100000E-02
  1.72094410000E-02  1.76780680000E-02  1.81611290000E-02  1.86591900000E-02
  1.91728460000E-02  1.97027250000E-02  2.02494900000E-02  2.08138370000E-02
  2.13965050000E-02  2.19982720000E-02  2.26199600000E-02  2.32624380000E-02
  2.39266290000E-02  2.46135040000E-02  2.53240980000E-02  2.60595040000E-02
  2.68208810000E-02  2.76094600000E-02  2.84265470000E-02  2.92735300000E-02
  3.01518830000E-02  3.10631720000E-02  3.20090650000E-02  3.29913330000E-02
  3.40118650000E-02  3.50726700000E-02  3.61758870000E-02  3.73237980000E-02
  3.85188340000E-02  3.97635860000E-02  4.10608200000E-02  4.24134830000E-02
  4.38247210000E-02  4.52978940000E-02  4.68365830000E-02  4.84446140000E-02
  5.01260700000E-02  5.18853100000E-02  5.37269890000E-02  5.56560720000E-02
  5.76778630000E-02  5.97980180000E-02  6.20225750000E-02  6.43579720000E-02
  6.68110750000E-02  6.93892010000E-02  7.21001450000E-02  7.49522050000E-02
  7.79542090000E-02  8.11155440000E-02  8.44461760000E-02  8.79566820000E-02
  9.16582700000E-02  9.55628000000E-02  9.96828080000E-02  1.04031520000E-01
  1.08622850000E-01  1.13471430000E-01  1.18592610000E-01  1.24002400000E-01
  1.29717510000E-01  1.35755280000E-01  1.42133670000E-01  1.48871140000E-01
  1.55986620000E-01  1.63499390000E-01  1.71428950000E-01  1.79794850000E-01
  1.88616530000E-01  1.97913080000E-01  2.07702980000E-01  2.18003830000E-01
  2.28831980000E-01  2.40202160000E-01  2.52127080000E-01  2.64616920000E-01
  2.77678860000E-01  2.91316500000E-01  3.05529320000E-01  3.20312050000E-01
  3.35654060000E-01  3.51538760000E-01  3.67942970000E-01  3.84836380000E-01
  4.02181010000E-01  4.19930810000E-01  4.38031280000E-01  4.56419280000E-01
  4.75022980000E-01  4.93761990000E-01  5.12547650000E-01  5.31283570000E-01
  5.49866390000E-01  5.68186760000E-01  5.86130490000E-01  6.03580020000E-01
  6.20415900000E-01  6.36518550000E-01  6.51770040000E-01  6.66055930000E-01
  6.79267050000E-01  6.91301290000E-01  7.02065130000E-01  7.11475080000E-01
  7.19458810000E-01  7.25956080000E-01  7.30919330000E-01  7.34313950000E-01
  7.36118330000E-01  7.36323620000E-01  7.34933210000E-01  7.31962140000E-01
  7.27436250000E-01  7.21391290000E-01  7.13872060000E-01  7.04931400000E-01
  6.94629340000E-01  6.83032230000E-01  6.70211920000E-01  6.56245090000E-01
  6.41212500000E-01  6.25198420000E-01  6.08290000000E-01  5.90576720000E-01
  5.72149800000E-01  5.53101670000E-01  5.33525390000E-01  5.13514080000E-01
  4.93160340000E-01  4.72555720000E-01  4.51790140000E-01  4.30951340000E-01
  4.10124390000E-01  3.89391200000E-01  3.68830040000E-01  3.48515180000E-01
  3.28516480000E-01  3.08899070000E-01  2.89723100000E-01  2.71043470000E-01
  2.52909690000E-01  2.35365710000E-01  2.18449870000E-01  2.02194850000E-01
  1.86627670000E-01  1.71769770000E-01  1.57637100000E-01  1.44240290000E-01
  1.31584800000E-01  1.19671190000E-01  1.08495340000E-01  9.80487990000E-02
  8.83190460000E-02  7.92898830000E-02  7.09417760000E-02  6.32522470000E-02
  5.61962560000E-02  4.97466000000E-02  4.38743060000E-02  3.85490200000E-02
  3.37393880000E-02  2.94134200000E-02  2.55388380000E-02  2.20834010000E-02
  1.90152070000E-02  1.63029630000E-02  1.39162320000E-02  1.18256390000E-02
  1.00030550000E-02  8.42174580000E-03  7.05648120000E-03  5.88362540000E-03
  4.88118930000E-03  4.02885860000E-03  3.30799500000E-03  2.70161610000E-03
  2.19435340000E-03  1.77239540000E-03  1.42341400000E-03  1.13648200000E-03
  9.01980660000E-04  7.11502250000E-04  5.57749540000E-04  4.34434060000E-04
  3.36175720000E-04  2.58405030000E-04  1.97269630000E-04  1.49545970000E-04
  1.12557140000E-04  8.40972500000E-05  6.23627700000E-05  4.58908520000E-05
  3.35045580000E-05  2.42647690000E-05  1.74284030000E-05  1.24125100000E-05
  8.76373380000E-06  6.13262730000E-06  4.25226340000E-06  2.92068220000E-06
  1.98704210000E-06  1.33873530000E-06  8.92976370000E-07  5.89566530000E-07
  3.85177100000E-07  2.48947180000E-07  1.59130890000E-07  1.00572820000E-07
  6.28291230000E-08  3.87853580000E-08  2.36521340000E-08  1.42441100000E-08
  8.46893130000E-09  4.96958660000E-09  2.87740530000E-09  1.64375330000E-09
  9.26935810000E-10  5.17300600000E-10  2.88431570000E-10  1.58411090000E-10
  8.56653640000E-11  4.55965080000E-11  2.38775610000E-11  1.22970640000E-11
  6.22561770000E-12  3.09702600000E-12  1.51319790000E-12  7.25833890000E-13
  3.41638340000E-13  1.57716040000E-13  7.13759320000E-14  3.16501520000E-14
  1.37443350000E-14  5.84205730000E-15  2.42921730000E-15  9.87606240000E-16
  3.92347130000E-16  1.52220220000E-16  5.76406700000E-17  2.12898950000E-17
  7.66535140000E-18  2.68858640000E-18  9.18039800000E-19  3.04964680000E-19
  9.84885070000E-20  3.09000610000E-20  9.41137000000E-21  2.78060930000E-21
  7.96317720000E-22  2.20876360000E-22  5.92893960000E-23
3P    1  2.00          Wavefunction
  5.58448210000E-07  5.87080470000E-07  6.17180730000E-07  6.48824270000E-07
  6.82090210000E-07  7.17061740000E-07  7.53826290000E-07  7.92475800000E-07
  8.33106910000E-07  8.75821230000E-07  9.20725560000E-07  9.67932190000E-07
  1.01755920000E-06  1.06973050000E-06  1.12457680000E-06  1.18223510000E-06
  1.24284970000E-06  1.30657190000E-06  1.37356140000E-06  1.44398540000E-06
  1.51802010000E-06  1.59585070000E-06  1.67767180000E-06  1.76368790000E-06
  1.85411420000E-06  1.94917680000E-06  2.04911330000E-06  2.15417360000E-06
  2.26462060000E-06  2.38073020000E-06  2.50279300000E-06  2.63111410000E-06
  2.76601430000E-06  2.90783100000E-06  3.05691890000E-06  3.21365060000E-06
  3.37841820000E-06  3.55163370000E-06  3.73373010000E-06  3.92516280000E-06
  4.12641050000E-06  4.33797640000E-06  4.56038950000E-06  4.79420610000E-06
  5.04001080000E-06  5.29841810000E-06  5.57007440000E-06  5.85565880000E-06
  6.15588550000E-06  6.47150530000E-06  6.80330720000E-06  7.15212120000E-06
  7.51881920000E-06  7.90431850000E-06  8.30958270000E-06  8.73562550000E-06
  9.18351210000E-06  9.65436240000E-06  1.01493540000E-05  1.06697240000E-05
  1.12167750000E-05  1.17918740000E-05  1.23964590000E-05  1.30320420000E-05
  1.37002120000E-05  1.44026410000E-05  1.51410840000E-05  1.59173890000E-05
  1.67334950000E-05  1.75914450000E-05  1.84933840000E-05  1.94415670000E-05
  2.04383650000E-05  2.14862700000E-05  2.25879040000E-05  2.37460200000E-05
  2.49635160000E-05  2.62434340000E-05  2.75889770000E-05  2.90035090000E-05
  3.04905670000E-05  3.20538700000E-05  3.36973270000E-05  3.54250480000E-05
  3.72413530000E-05  3.91507850000E-05  4.11581180000E-05  4.32683730000E-05
  4.54868260000E-05  4.78190260000E-05  5.02708040000E-05  5.28482920000E-05
  5.55579360000E-05  5.84065120000E-05  6.14011440000E-05  6.45493210000E-05
  6.78589160000E-05  7.13382060000E-05  7.49958920000E-05  7.88411230000E-05
  8.28835140000E-05  8.71331750000E-05  9.16007350000E-05  9.62973680000E-05
  1.01234820000E-04  1.06425440000E-04  1.11882200000E-04  1.17618770000E-04
  1.23649480000E-04  1.29989420000E-04  1.36654450000E-04  1.43661230000E-04
  1.51027300000E-04  1.58771080000E-04  1.66911930000E-04  1.75470220000E-04
  1.84467370000E-04  1.93925870000E-04  2.03869390000E-04  2.14322800000E-04
  2.25312250000E-04  2.36865240000E-04  2.49010660000E-04  2.61778900000E-04
  2.75201920000E-04  2.89313280000E-04  3.04148300000E-04  3.19744100000E-04
  3.36139700000E-04  3.53376130000E-04  3.71496520000E-04  3.90546210000E-04
  4.10572880000E-04  4.31626640000E-04  4.53760200000E-04  4.77028940000E-04
  5.01491110000E-04  5.27207940000E-04  5.54243810000E-04  5.82666390000E-04
  6.12546850000E-04  6.43960000000E-04  6.76984480000E-04  7.11703000000E-04
  7.48202490000E-04  7.86574370000E-04  8.26914730000E-04  8.69324630000E-04
  9.13910290000E-04  9.60783420000E-04  1.01006140000E-03  1.06186790000E-03
  1.11633250000E-03  1.17359180000E-03  1.23378930000E-03  1.29707590000E-03
  1.36361040000E-03  1.43355940000E-03  1.50709850000E-03  1.58441200000E-03
  1.66569400000E-03  1.75114830000E-03  1.84098940000E-03  1.93544270000E-03
  2.03474530000E-03  2.13914660000E-03  2.24890870000E-03  2.36430720000E-03
  2.48563210000E-03  2.61318830000E-03  2.74729620000E-03  2.88829310000E-03
  3.03653340000E-03  3.19239000000E-03  3.35625510000E-03  3.52854080000E-03
  3.70968110000E-03  3.90013180000E-03  4.10037280000E-03  4.31090860000E-03
  4.53226980000E-03  4.76501450000E-03  5.00972970000E-03  5.26703300000E-03
  5.53757370000E-03  5.82203500000E-03  6.12113540000E-03  6.43563090000E-03
  6.76631660000E-03  7.11402880000E-03  7.47964760000E-03  7.86409830000E-03
  8.26835490000E-03  8.69344170000E-03  9.14043630000E-03  9.61047250000E-03
  1.01047430000E-02  1.06245030000E-02  1.11710720000E-02  1.17458400000E-02
  1.23502670000E-02  1.29858920000E-02  1.36543300000E-02  1.43572860000E-02
  1.50965470000E-02  1.58739980000E-02  1.66916200000E-02  1.75514970000E-02
  1.84558220000E-02  1.94069000000E-02  2.04071570000E-02  2.14591440000E-02
  2.25655440000E-02  2.37291760000E-02  2.49530080000E-02  2.62401550000E-02
  2.75938960000E-02  2.90176730000E-02  3.05151040000E-02  3.20899900000E-02
  3.37463220000E-02  3.54882890000E-02  3.73202890000E-02  3.92469330000E-02
  4.12730590000E-02  4.34037380000E-02  4.56442810000E-02  4.80002480000E-02
  5.04774590000E-02  5.30819960000E-02  5.58202150000E-02  5.86987480000E-02
  6.17245120000E-02  6.49047110000E-02  6.82468380000E-02  7.17586760000E-02
  7.54482990000E-02  7.93240660000E-02  8.33946140000E-02  8.76688500000E-02
  9.21559370000E-02  9.68652750000E-02  1.01806480000E-01  1.06989340000E-01
  1.12423820000E-01  1.18119960000E-01  1.24087880000E-01  1.30337690000E-01
  1.36879400000E-01  1.43722920000E-01  1.50877850000E-01  1.58353500000E-01
  1.66158660000E-01  1.74301550000E-01  1.82789630000E-01  1.91629470000E-01
  2.00826520000E-01  2.10384990000E-01  2.20307600000E-01  2.30595350000E-01
  2.41247350000E-01  2.52260530000E-01  2.63629390000E-01  2.75345810000E-01
  2.87398740000E-01  2.99774000000E-01  3.12454040000E-01  3.25417760000E-01
  3.38640280000E-01  3.52092840000E-01  3.65742680000E-01  3.79553010000E-01
  3.93482990000E-01  4.07487820000E-01  4.21518900000E-01  4.35524020000E-01
  4.49447730000E-01  4.63231670000E-01  4.76815050000E-01  4.90135240000E-01
  5.03128320000E-01  5.15729770000E-01  5.27875200000E-01  5.39501060000E-01
  5.50545410000E-01  5.60948610000E-01  5.70654070000E-01  5.79608850000E-01
  5.87764310000E-01  5.95076510000E-01  6.01506700000E-01  6.07021580000E-01
  6.11593500000E-01  6.15200530000E-01  6.17826490000E-01  6.19460820000E-01
  6.20098430000E-01  6.19739460000E-01  6.18389020000E-01  6.16056890000E-01
  6.12757170000E-01  6.08508020000E-01  6.03331340000E-01  5.97252450000E-01
  5.90299870000E-01  5.82505030000E-01  5.73902040000E-01  5.64527500000E-01
  5.54420280000E-01  5.43621320000E-01  5.32173420000E-01  5.20121080000E-01
  5.07510270000E-01  4.94388240000E-01  4.80803340000E-01  4.66804780000E-01
  4.52442430000E-01  4.37766590000E-01  4.22827820000E-01  4.07676670000E-01
  3.92363470000E-01  3.76938150000E-01  3.61449980000E-01  3.45947360000E-01
  3.30477610000E-01  3.15086790000E-01  2.99819440000E-01  2.84718400000E-01
  2.69824650000E-01  2.55177080000E-01  2.40812350000E-01  2.26764700000E-01
  2.13065830000E-01  1.99744770000E-01  1.86827730000E-01  1.74338060000E-01
  1.62296140000E-01  1.50719370000E-01  1.39622070000E-01  1.29015560000E-01
  1.18908150000E-01  1.09305150000E-01  1.00209010000E-01  9.16193630000E-02
  8.35331560000E-02  7.59447920000E-02  6.88462880000E-02  6.22274440000E-02
  5.60760410000E-02  5.03780330000E-02  4.51177690000E-02  4.02782040000E-02
  3.58411260000E-02  3.17873740000E-02  2.80970630000E-02  2.47497940000E-02
  2.17248660000E-02  1.90014700000E-02  1.65588760000E-02  1.43765980000E-02
  1.24345580000E-02  1.07132150000E-02  9.19369060000E-03  7.85787140000E-03
  6.68849120000E-03  5.66919920000E-03  4.78460950000E-03  4.02033410000E-03
  3.36300060000E-03  2.80025640000E-03  2.32075900000E-03  1.91415630000E-03
  1.57105620000E-03  1.28298890000E-03  1.04236110000E-03  8.42407030000E-04
  6.77133640000E-04  5.41264860000E-04  4.30183770000E-04  3.39882290000E-04
  2.66963360000E-04  2.08434130000E-04  1.61738350000E-04  1.24714090000E-04
  9.55445520000E-05  7.27129980000E-05  5.49616660000E-05  4.12547140000E-05
  3.07450620000E-05  2.27449800000E-05  1.67002290000E-05  1.21675240000E-05
  8.79506470000E-06  6.30586810000E-06  4.48362730000E-06  3.16082490000E-06
  2.20883300000E-06  1.52974750000E-06  1.04971570000E-06  7.13538400000E-07
  4.80345490000E-07  3.20167880000E-07  2.11246630000E-07  1.37943950000E-07
  8.91384640000E-08  5.70064370000E-08  3.61067890000E-08  2.27029220000E-08
  1.42674480000E-08  8.85928130000E-09  5.43382400000E-09  3.29102710000E-09
  1.96759920000E-09  1.16085540000E-09  6.75630550000E-10  3.87774980000E-10
  2.19399450000E-10  1.22325940000E-10  6.71841530000E-11  3.63340970000E-11
  1.93415330000E-11  1.01302890000E-11  5.21829130000E-12  2.64257200000E-12
  1.31501070000E-12  6.42751160000E-13  3.08439410000E-13  1.45247130000E-13
  6.70885120000E-14  3.03793580000E-14  1.34797060000E-14




  6.78744415714E-08  7.13545064754E-08  7.50130030343E-08  7.88590890270E-08
  8.29023713546E-08  8.71529676591E-08  9.16215065447E-08  9.63191601842E-08
  1.01257688232E-07  1.06449430194E-07  1.11907378641E-07  1.17645173302E-07
  1.23677180253E-07  1.30018467646E-07  1.36684899300E-07  1.43693163923E-07
  1.51060771524E-07  1.58806157601E-07  1.66948695010E-07  1.75508750027E-07
  1.84507729917E-07  1.93968144961E-07  2.03913648913E-07  2.14369132178E-07
  2.25360756054E-07  2.36915999343E-07  2.49063761873E-07  2.61834447976E-07
  2.75259995798E-07  2.89373979123E-07  3.04211732346E-07  3.19810373877E-07
  3.36208905701E-07  3.53448352448E-07  3.71571877321E-07  3.90624798837E-07
  4.10654816265E-07  4.31712016641E-07  4.53849098775E-07  4.77121462721E-07
  5.01587359034E-07  5.27307984921E-07  5.54347727408E-07  5.82774255448E-07
  6.12658719724E-07  6.44075920306E-07  6.77104481457E-07  7.11827105410E-07
  7.48330722397E-07  7.86706692016E-07  8.27051090245E-07  8.69464964226E-07
  9.14054465635E-07  9.60931338531E-07  1.01021288628E-06  1.06202260308E-06
  1.11649024535E-06  1.17375221788E-06  1.23395201750E-06  1.29724045155E-06
  1.36377611639E-06  1.43372574078E-06  1.50726461021E-06  1.58457708406E-06
  1.66585696391E-06  1.75130801981E-06  1.84114454664E-06  1.93559183525E-06
  2.03488686060E-06  2.13927835599E-06  2.24902895630E-06  2.36441312877E-06
  2.48572113165E-06  2.61325762240E-06  2.74734230797E-06  2.88831254237E-06
  3.03652180889E-06  3.19234292491E-06  3.35616751171E-06  3.52840686901E-06
  3.70949506511E-06  3.89988681093E-06  4.10006118244E-06  4.31052228605E-06
  4.53180049455E-06  4.76445188703E-06  5.00906315913E-06  5.26625131335E-06
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  6.76475096844E-06  7.11225779352E-06  7.47765145035E-06  7.86185790816E-06
  8.26584832990E-06  8.69064772393E-06  9.13733186905E-06  9.60703398772E-06
  1.01009476842E-05  1.06203263393E-05  1.11664905868E-05  1.17408317818E-05
  1.23448106678E-05  1.29799686984E-05  1.36479261088E-05  1.43503889076E-05
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  1.84465978761E-05  1.93973297708E-05  2.03973297626E-05  2.14491755179E-05
  2.25555880507E-05  2.37194312366E-05  2.49437246355E-05  2.62316473232E-05
  2.75865548592E-05  2.90119797459E-05  3.05116496697E-05  3.20894916731E-05
  3.37496506156E-05  3.54964942125E-05  3.73346350415E-05  3.92689333680E-05
  4.13045208789E-05  4.34468174476E-05  4.57015356022E-05  4.80747173562E-05
  5.05727310430E-05  5.32023150987E-05  5.59705826771E-05  5.88850463364E-05
  6.19536580215E-05  6.51848118936E-05  6.85873965497E-05  7.21708049674E-05
  7.59449801460E-05  7.99204472220E-05  8.41083475613E-05  8.85204776306E-05
  9.31693410122E-05  9.80681800672E-05  1.03231042456E-04  1.08672819036E-04
  1.14409306670E-04  1.20457276475E-04  1.26834534249E-04  1.33559983228E-04
  1.40653722941E-04  1.48137112473E-04  1.56032873051E-04  1.64365173451E-04
  1.73159753976E-04  1.82444023965E-04  1.92247188140E-04  2.02600389931E-04
  2.13536834428E-04  2.25092032597E-04  2.37303765482E-04  2.50212516582E-04
  2.63861556477E-04  2.78297138544E-04  2.93568802039E-04  3.09729561722E-04
  3.26836308957E-04  3.44949993686E-04  3.64135970178E-04  3.84464598480E-04
  4.06011232359E-04  4.28857101786E-04  4.53089535561E-04  4.78802479443E-04
  5.06097264023E-04  5.35083105229E-04  5.65877738937E-04  5.98608480283E-04
  6.33412658145E-04  6.70438902796E-04  7.09847996443E-04  7.51814016158E-04
  7.96525492445E-04  8.44186927934E-04  8.95020287690E-04  9.49266311487E-04
  1.00718693309E-03  1.06906675351E-03  1.13521543724E-03  1.20597012755E-03
  1.28169853611E-03  1.36280101550E-03  1.44971503054E-03  1.54291786080E-03
  1.64293097742E-03  1.75032469098E-03  1.86572284794E-03  1.98980863193E-03
  2.12333028683E-03  2.26710809147E-03  2.42204193985E-03  2.58911942881E-03
  2.76942538420E-03  2.96415198687E-03  3.17460995692E-03  3.40224188817E-03
  3.64863587683E-03  3.91554107838E-03  4.20488599179E-03  4.51879680281E-03
  4.85961989349E-03  5.22994598895E-03  5.63263623073E-03  6.07085272007E-03
  6.54809198021E-03  7.06822148026E-03  7.63552183827E-03  8.25473161734E-03
  8.93110025755E-03  9.67044322575E-03  1.04792075613E-02  1.13645406197E-02
  1.23343702837E-02  1.33974913756E-02  1.45636625941E-02  1.58437136848E-02
  1.72496651358E-02  1.87948595555E-02  2.04941060873E-02  2.23638418504E-02
  2.44223076821E-02  2.66897405077E-02  2.91885862155E-02  3.19437294696E-02
  3.49827387282E-02  3.83361457460E-02  4.20377375816E-02  4.61248449322E-02
  5.06386982499E-02  5.56247550974E-02  6.11330790353E-02  6.72186703971E-02
  7.39418818448E-02  8.13687509615E-02  8.95713737220E-02  9.86282030421E-02
  1.08624331067E-01  1.19651729937E-01  1.31809307043E-01  1.45203001714E-01
  1.59945550727E-01  1.76156216002E-01  1.93960226610E-01  2.13487936246E-01
  2.34873680852E-01  2.58254294379E-01  2.83767207995E-01  3.11548049634E-01
  3.41727863753E-01  3.74429749556E-01  4.09764968888E-01  4.47828708912E-01
  4.88695201116E-01  5.32412672527E-01  5.78997858742E-01  6.28430555358E-01
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  1.06394603600E-01  9.23697173770E-02  7.98746725580E-02  6.87892118302E-02
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  1.46787324971E-02  1.20667960690E-02  9.86694576891E-03  8.02420104906E-03
  6.48916696713E-03  5.21774402254E-03  4.17081401293E-03  3.31390153063E-03
  2.61682464386E-03  2.05333769487E-03  1.60077556029E-03  1.23970206519E-03
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  3.10863603533E-04  2.30558422176E-04  1.69670062796E-04  1.23869751783E-04
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  1.42546767838E-07  8.68931575221E-08  5.23201825350E-08  3.11079036664E-08
  1.82578195566E-08  1.05744841057E-08  6.04162010427E-09  3.40392308423E-09
  1.89052556977E-09  1.03467123901E-09  5.57796416152E-10  2.96097686370E-10
  1.54706469600E-10  7.95279943828E-11  4.02058440895E-11  1.99816335008E-11
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  1.58913316061E-14  6.49946773805E-15  2.60740042836E-15  1.03084533573E-15
  4.07120145099E-16  1.56973730355E-16  5.90528865361E-17  2.16617187479E-17
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  9.62722373209E-20  2.99272711938E-20  9.02742082866E-21  2.64033320961E-21
  7.48189797580E-22  2.05245510447E-22  5.44611281833E-23  1.39663735504E-23
  3.45850628223E-24  8.26258107363E-25  1.90269739282E-25  4.21934575465E-26
  9.00173688475E-27  1.84581078498E-27  3.63404947693E-28


atomic/examples/pseudo-LDA-0.5/si.lda.0.5.in0000644000077300007730000000034712341332535020645 0ustar  giannozzgiannozz&input
       title='Si',
       zed=14.0,
       config='[Ne] 3s2 3p2',
       iswitch=4
/
&test
  file_pseudo='Si.pz-vbc.UPF',
  file_pseudopw='Si.LDA.0.5.UPF',
  configts(1)='3s2 3p2',
  configts(2)='3s2 3p1.75',
  rcutv=1.0
/ 
atomic/examples/pseudo-LDA-0.5/test.job0000755000077300007730000000023012341332535020307 0ustar  giannozzgiannozz#!/bin/bash

LD1=../../../bin/ld1.x
workd=./results/

mkdir -p $workd

$LD1 < si.lda.0.5.in > si.lda.0.5.out
mv *.out Si.LDA.0.5.UPF $workd
rm -f *.wfc
atomic/examples/pseudo-LDA-0.5/AAREADME0000644000077300007730000000112212341332535017714 0ustar  giannozzgiannozzThis directory contains an example of how to generate a pseudo potential
with the LDA-1/2 correction. Two AE calculations are done one with the same
configuration as in the initial pseudopotential and an other one with 
a fraction less of electrons. Usually is 1/2 electron less however in the
silicon case 1/4 electron less is used (see ref. L. G. Ferreira, M. Marques 
and L. K. Teles, Phys. Rev. B 78 125116 (2008)). 

LDA-1/2 approach has been implemeted by Leonardo Matheus Marion Jorge, from
the University of Sao Paolo (Brazil).

The script test.job runs ld1.x (output in results dir.).
atomic/examples/pseudo-LDA-0.5/clean.sh0000755000077300007730000000004212341332535020253 0ustar  giannozzgiannozzrm -r -f results
rm -r -f *CRASH*
atomic/examples/pseudo-LDA-0.5/reference/0000755000077300007730000000000012341332543020573 5ustar  giannozzgiannozzatomic/examples/pseudo-LDA-0.5/reference/Si.LDA.0.5.UPF0000644000077300007730000025207612341332535022437 0ustar  giannozzgiannozz
  
    Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
    Author: anonymous
    Generation date: 24Jun2010
    Pseudopotential type: NC
    Element: Si
    Functional:  SLA  PZ   NOGX NOGC

    Suggested minimum cutoff for wavefunctions:   0. Ry
    Suggested minimum cutoff for charge density:   0. Ry
    The Pseudo was generated with a Non-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   0.0000

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    3S  1  0  2.00      0.000      0.000     0.000000
    3P  2  1  2.00      0.000      0.000     0.000000
    Generation configuration:
    3S  0  0  0.00      0.000      0.000     0.000000
    3P  0  1  0.00      0.000      0.000     0.000000

    Pseudization used: rrkj
  
  
  
  
  
  
    
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 1.589133160610000E-014  6.499467738050000E-015  2.607400428360000E-015  1.030845335730000E-015 
 4.071201450990000E-016  1.569737303550000E-016  5.905288653610000E-017  2.166171874790000E-017 
 7.742893224060001E-018  2.695170519490000E-018  9.129532801980001E-019  3.007388702300000E-019 
 9.627223732090000E-020  2.992727119380000E-020  9.027420828660000E-021  2.640333209610000E-021 
 7.481897975800000E-022  2.052455104470000E-022  5.446112818330000E-023  1.396637355040000E-023 
 3.458506282230000E-024  8.262581073630000E-025  1.902697392820000E-025  4.219345754650000E-026 
 9.001736884750000E-027  1.845810784980000E-027  3.634049476930000E-028
  

atomic/examples/pseudo-LDA-0.5/reference/si.lda.0.5.out0000644000077300007730000000766212341332535023013 0ustar  giannozzgiannozz
     Program LD1 v.4.2          starts on 24Jun2010 at 17:19:45 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 431 r(mesh) =  61.00420 xmin = -4.00 dx = 0.02500
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -130.3691       -65.1846     -1773.7621
     2 0     2S 1( 2.00)       -10.1489        -5.0745      -138.0832
     2 1     2P 1( 6.00)        -7.0288        -3.5144       -95.6312
     3 0     3S 1( 2.00)        -0.7966        -0.3983       -10.8387
     3 1     3P 1( 2.00)        -0.3071        -0.1535        -4.1777

     eps = 5.5E-15  iter = 23
 
     Etot =    -576.383955 Ry,    -288.191977 Ha,   -7842.102524 eV

     Ekin =     574.976434 Ry,     287.488217 Ha,    7822.952223 eV
     Encl =   -1375.796942 Ry,    -687.898471 Ha,  -18718.669353 eV
     Eh   =     263.529976 Ry,     131.764988 Ha,    3585.507662 eV
     Exc  =     -39.093422 Ry,     -19.546711 Ha,    -531.893056 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1120   =    0.0169  r(max) =   0.0732
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5725   =    0.3920  r(max) =   0.4543
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.5392   =    0.3673  r(max) =   0.3910
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.1633   =    5.4669  r(max) =   1.7967
     s(3P/3P) =  1.000000   =   2.7921   =    9.3968  r(max) =   2.1403

     ------------------------ End of All-electron run ------------------------

     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 431 r(mesh) =  61.00420 xmin = -4.00 dx = 0.02500
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -130.5278       -65.2639     -1775.9212
     2 0     2S 1( 2.00)       -10.3055        -5.1528      -140.2135
     2 1     2P 1( 6.00)        -7.1855        -3.5928       -97.7643
     3 0     3S 1( 2.00)        -0.9362        -0.4681       -12.7371
     3 1     3P 1( 1.75)        -0.4352        -0.2176        -5.9217

     eps = 7.6E-15  iter = 26
 
     Etot =    -576.291347 Ry,    -288.145673 Ha,   -7840.842528 eV

     Ekin =     574.893460 Ry,     287.446730 Ha,    7821.823312 eV
     Encl =   -1373.604536 Ry,    -686.802268 Ha,  -18688.840144 eV
     Eh   =     261.407554 Ry,     130.703777 Ha,    3556.630647 eV
     Exc  =     -38.987825 Ry,     -19.493913 Ha,    -530.456343 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1120   =    0.0169  r(max) =   0.0732
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5725   =    0.3919  r(max) =   0.4543
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.5391   =    0.3672  r(max) =   0.3910
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.1380   =    5.3231  r(max) =   1.7523
     s(3P/3P) =  1.000000   =   2.6887   =    8.6293  r(max) =   2.0874

     ------------------------ End of All-electron run ------------------------

atomic/examples/vdw-in-tfvw/0000755000077300007730000000000012341332543016630 5ustar  giannozzgiannozzatomic/examples/vdw-in-tfvw/kr.sla-pz.in0000644000077300007730000000034312341332535021002 0ustar  giannozzgiannozz &input
     title='Kr',
     zed=36.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Kr] ',
     iswitch=1,
     dft='sla pz',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/test.job0000755000077300007730000000263312341332535020313 0ustar  giannozzgiannozz#!/bin/bash

LD1=../../../bin/ld1.x
workd=./results/

mkdir -p $workd

for atom in ne ar kr; do
for xc in sla-noc sla-pz sla-gl; do

$LD1 < $atom.$xc.in > $atom.$xc.out
mv $atom.$xc.out $workd
mv freq-pol.dat $workd/$atom.$xc.freq-pol.dat
mv freq-pol-dft.dat $workd/$atom.$xc.freq-pol-dft.dat
rm -f ld1.*
done 
done


cd  $workd

neref=6.98
arref=66.1
krref=130.7

(
echo "    reference       sla-gl                 sla-noc                slc-pz"
echo "                 tfvw   full            tfvw   full            tfvw   full"

echo -n "ne    $neref "
grep -e 'coeff' ne.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
                             noc=$7;getline; noc_full=$7; getline ; \
                             pz=$7; getline; pz_full=$7; \
            print " ", gl," ",gl_full"   ",noc," ",noc_full"   ",pz," ",pz_full}'

echo -n "ar   $arref "
grep -e 'coeff' ar.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
                             noc=$7;getline; noc_full=$7; getline ; \
                             pz=$7; getline; pz_full=$7; \
            print " ", gl,"",gl_full"  ",noc,"",noc_full "  ",pz,"",pz_full}'

echo -n "kr  $krref "
grep -e 'coeff' kr.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
                             noc=$7;getline; noc_full=$7; getline ; \
                             pz=$7; getline; pz_full=$7; \
            print "", gl,gl_full" ",noc,noc_full " ",pz,pz_full}'
) > compare.dat

atomic/examples/vdw-in-tfvw/ne.sla-noc.in0000644000077300007730000000034412341332535021117 0ustar  giannozzgiannozz &input
     title='Ne',
     zed=10.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] ',
     iswitch=1,
     dft='sla noc',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/ne.sla-gl.in0000644000077300007730000000034312341332535020741 0ustar  giannozzgiannozz &input
     title='Ne',
     zed=10.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] ',
     iswitch=1,
     dft='sla gl',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/ne.sla-pz.in0000644000077300007730000000034312341332535020770 0ustar  giannozzgiannozz &input
     title='Ne',
     zed=10.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] ',
     iswitch=1,
     dft='sla pz',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/kr.sla-noc.in0000644000077300007730000000034412341332535021131 0ustar  giannozzgiannozz &input
     title='Kr',
     zed=36.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Kr] ',
     iswitch=1,
     dft='sla noc',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/AAREADME0000644000077300007730000000143112341332535017712 0ustar  giannozzgiannozzThis directory contains few examples of calculating van der Waals coefficients for 
closed-shell ions in Thomas-Fermi and von Weizsaecker approximation (experimental).
The outputs are in the directory reference.

ne.sla-noc.in       |
ar.sla-noc.in       |  only Slater exchange 
kr.sla-noc.in       |

ne.sla-pz.in        |
ar.sla-pz.in        |  Slater exchange and Perdew-Zunger correlation
kr.sla-pz.in        |

ne.sla-gl.in        |  Slater exchange and Gunnarsson-Lundqvist correlation
ar.sla-gl.in        |  ( used in G.D. Mahan, J. Chem. Phys., 76, 493, 1982
kr.sla-gl.in        |    taken as reference )

The script test.job runs ld1.x on these examples (output in results dir.)
and compares the calculated C6 coefficients with those contained in reference 
(see file compare.dat).

atomic/examples/vdw-in-tfvw/ar.sla-pz.in0000644000077300007730000000034312341332535020770 0ustar  giannozzgiannozz &input
     title='Ar',
     zed=18.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ar] ',
     iswitch=1,
     dft='sla pz',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/ar.sla-noc.in0000644000077300007730000000034412341332535021117 0ustar  giannozzgiannozz &input
     title='Ar',
     zed=18.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ar] ',
     iswitch=1,
     dft='sla noc',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/clean.sh0000755000077300007730000000003712341332535020252 0ustar  giannozzgiannozzrm -r results *.out *.dat ld1*
atomic/examples/vdw-in-tfvw/reference/0000755000077300007730000000000012341332543020566 5ustar  giannozzgiannozzatomic/examples/vdw-in-tfvw/reference/ne.sla-gl.freq-pol.dat0000644000077300007730000003572212341332535024576 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     4.100480E-01           2.767141E+00
                   0.1000     4.090209E-01           2.760210E+00
                   0.2000     4.059886E-01           2.739747E+00
                   0.3000     4.010908E-01           2.706695E+00
                   0.4000     3.945388E-01           2.662480E+00
                   0.5000     3.865901E-01           2.608839E+00
                   0.6000     3.775210E-01           2.547638E+00
                   0.7000     3.676038E-01           2.480713E+00
                   0.8000     3.570907E-01           2.409767E+00
                   0.9000     3.462035E-01           2.336297E+00
                   1.0000     3.351294E-01           2.261565E+00
                   1.1000     3.240212E-01           2.186604E+00
                   1.2000     3.129999E-01           2.112228E+00
                   1.3000     3.021581E-01           2.039064E+00
                   1.4000     2.915647E-01           1.967576E+00
                   1.5000     2.812690E-01           1.898097E+00
                   1.6000     2.713045E-01           1.830854E+00
                   1.7000     2.616923E-01           1.765987E+00
                   1.8000     2.524435E-01           1.703573E+00
                   1.9000     2.435623E-01           1.643640E+00
                   2.0000     2.350468E-01           1.586174E+00
                   2.1000     2.268914E-01           1.531139E+00
                   2.2000     2.190875E-01           1.478476E+00
                   2.3000     2.116242E-01           1.428111E+00
                   2.4000     2.044894E-01           1.379963E+00
                   2.5000     1.976703E-01           1.333945E+00
                   2.6000     1.911533E-01           1.289967E+00
                   2.7000     1.849251E-01           1.247936E+00
                   2.8000     1.789721E-01           1.207764E+00
                   2.9000     1.732812E-01           1.169359E+00
                   3.0000     1.678394E-01           1.132636E+00
                   3.1000     1.626345E-01           1.097512E+00
                   3.2000     1.576544E-01           1.063904E+00
                   3.3000     1.528877E-01           1.031738E+00
                   3.4000     1.483237E-01           1.000938E+00
                   3.5000     1.439518E-01           9.714351E-01
                   3.6000     1.397624E-01           9.431632E-01
                   3.7000     1.357460E-01           9.160592E-01
                   3.8000     1.318939E-01           8.900639E-01
                   3.9000     1.281977E-01           8.651209E-01
                   4.0000     1.246496E-01           8.411772E-01
                   4.1000     1.212422E-01           8.181826E-01
                   4.2000     1.179684E-01           7.960899E-01
                   4.3000     1.148216E-01           7.748544E-01
                   4.4000     1.117956E-01           7.544340E-01
                   4.5000     1.088845E-01           7.347889E-01
                   4.6000     1.060827E-01           7.158818E-01
                   4.7000     1.033851E-01           6.976771E-01
                   4.8000     1.007866E-01           6.801415E-01
                   4.9000     9.828255E-02           6.632435E-01
                   5.0000     9.586859E-02           6.469533E-01
                   5.2500     9.020096E-02           6.087063E-01
                   5.5000     8.501172E-02           5.736875E-01
                   5.7500     8.024944E-02           5.415501E-01
                   6.0000     7.586925E-02           5.119911E-01
                   6.2500     7.183192E-02           4.847458E-01
                   6.5000     6.810302E-02           4.595820E-01
                   6.7500     6.465236E-02           4.362957E-01
                   7.0000     6.145318E-02           4.147066E-01
                   7.2500     5.848189E-02           3.946554E-01
                   7.5000     5.571758E-02           3.760009E-01
                   7.7500     5.314166E-02           3.586177E-01
                   8.0000     5.073754E-02           3.423939E-01
                   8.2500     4.849042E-02           3.272296E-01
                   8.5000     4.638706E-02           3.130354E-01
                   8.7500     4.441556E-02           2.997311E-01
                   9.0000     4.256522E-02           2.872443E-01
                   9.2500     4.082640E-02           2.755102E-01
                   9.5000     3.919040E-02           2.644699E-01
                   9.7500     3.764933E-02           2.540703E-01
                  10.0000     3.619605E-02           2.442631E-01
                  10.2500     3.482410E-02           2.350047E-01
                  10.5000     3.352754E-02           2.262550E-01
                  10.7500     3.230104E-02           2.179782E-01
                  11.0000     3.113965E-02           2.101408E-01
                  11.2500     3.003889E-02           2.027125E-01
                  11.5000     2.899465E-02           1.956656E-01
                  11.7500     2.800316E-02           1.889747E-01
                  12.0000     2.706097E-02           1.826165E-01
                  12.2500     2.616488E-02           1.765693E-01
                  12.5000     2.531195E-02           1.708135E-01
                  12.7500     2.449949E-02           1.653308E-01
                  13.0000     2.372500E-02           1.601043E-01
                  13.2500     2.298618E-02           1.551184E-01
                  13.5000     2.228087E-02           1.503588E-01
                  13.7500     2.160711E-02           1.458120E-01
                  14.0000     2.096305E-02           1.414657E-01
                  14.2500     2.034700E-02           1.373084E-01
                  14.5000     1.975736E-02           1.333293E-01
                  14.7500     1.919267E-02           1.295185E-01
                  15.0000     1.865153E-02           1.258668E-01
                  15.2500     1.813268E-02           1.223654E-01
                  15.5000     1.763492E-02           1.190064E-01
                  15.7500     1.715713E-02           1.157820E-01
                  16.0000     1.669827E-02           1.126855E-01
                  16.2500     1.625735E-02           1.097101E-01
                  16.5000     1.583346E-02           1.068495E-01
                  16.7500     1.542576E-02           1.040982E-01
                  17.0000     1.503342E-02           1.014505E-01
                  17.2500     1.465568E-02           9.890146E-02
                  17.5000     1.429186E-02           9.644623E-02
                  17.7500     1.394126E-02           9.408029E-02
                  18.0000     1.360327E-02           9.179940E-02
                  18.2500     1.327729E-02           8.959959E-02
                  18.5000     1.296277E-02           8.747708E-02
                  18.7500     1.265917E-02           8.542833E-02
                  19.0000     1.236601E-02           8.344997E-02
                  19.2500     1.208281E-02           8.153886E-02
                  19.5000     1.180914E-02           7.969200E-02
                  19.7500     1.154456E-02           7.790656E-02
                  20.0000     1.128869E-02           7.617989E-02
                  20.2500     1.104116E-02           7.450943E-02
                  20.5000     1.080160E-02           7.289282E-02
                  20.7500     1.056968E-02           7.132775E-02
                  21.0000     1.034509E-02           6.981211E-02
                  21.2500     1.012751E-02           6.834382E-02
                  21.5000     9.916649E-03           6.692086E-02
                  21.7500     9.712271E-03           6.554166E-02
                  22.0000     9.514089E-03           6.420426E-02
                  22.2500     9.321863E-03           6.290705E-02
                  22.5000     9.135351E-03           6.164841E-02
                  22.7500     8.954337E-03           6.042686E-02
                  23.0000     8.778606E-03           5.924097E-02
                  23.2500     8.607957E-03           5.808937E-02
                  23.5000     8.442198E-03           5.697078E-02
                  23.7500     8.281145E-03           5.588394E-02
                  24.0000     8.124623E-03           5.482767E-02
                  24.2500     7.972464E-03           5.380086E-02
                  24.5000     7.824509E-03           5.280240E-02
                  24.7500     7.680606E-03           5.183130E-02
                  25.0000     7.540609E-03           5.088655E-02
                  25.2500     7.404379E-03           4.996722E-02
                  25.5000     7.271783E-03           4.907242E-02
                  25.7500     7.142693E-03           4.820128E-02
                  26.0000     7.016989E-03           4.735299E-02
                  26.2500     6.894554E-03           4.652676E-02
                  26.5000     6.775275E-03           4.572182E-02
                  26.7500     6.659047E-03           4.493747E-02
                  27.0000     6.545766E-03           4.417302E-02
                  27.2500     6.435335E-03           4.342779E-02
                  27.5000     6.327658E-03           4.270115E-02
                  27.7500     6.222647E-03           4.199251E-02
                  28.0000     6.120211E-03           4.130123E-02
                  28.2500     6.020274E-03           4.062683E-02
                  28.5000     5.922746E-03           3.996867E-02
                  28.7500     5.827570E-03           3.932639E-02
                  29.0000     5.734648E-03           3.869933E-02
                  29.2500     5.643925E-03           3.808710E-02
                  29.5000     5.555327E-03           3.748920E-02
                  29.7500     5.468789E-03           3.690522E-02
                  30.0000     5.384249E-03           3.633471E-02
                  30.2500     5.301642E-03           3.577725E-02
                  30.5000     5.220918E-03           3.523250E-02
                  30.7500     5.142014E-03           3.470003E-02
                  31.0000     5.064879E-03           3.417950E-02
                  31.2500     4.989460E-03           3.367055E-02
                  31.5000     4.915706E-03           3.317283E-02
                  31.7500     4.843569E-03           3.268602E-02
                  32.0000     4.773002E-03           3.220982E-02
                  32.2500     4.703962E-03           3.174391E-02
                  32.5000     4.636404E-03           3.128800E-02
                  32.7500     4.570285E-03           3.084182E-02
                  33.0000     4.505567E-03           3.040507E-02
                  33.2500     4.442208E-03           2.997751E-02
                  33.5000     4.380175E-03           2.955889E-02
                  33.7500     4.319427E-03           2.914894E-02
                  34.0000     4.259930E-03           2.874743E-02
                  34.2500     4.201652E-03           2.835415E-02
                  34.5000     4.144558E-03           2.796886E-02
                  34.7500     4.088617E-03           2.759136E-02
                  35.0000     4.033798E-03           2.722142E-02
                  35.2500     3.980072E-03           2.685886E-02
                  35.5000     3.927410E-03           2.650348E-02
                  35.7500     3.875784E-03           2.615509E-02
                  36.0000     3.825167E-03           2.581351E-02
                  36.2500     3.775532E-03           2.547855E-02
                  36.5000     3.726856E-03           2.515007E-02
                  36.7500     3.679114E-03           2.482789E-02
                  37.0000     3.632284E-03           2.451187E-02
                  37.2500     3.586338E-03           2.420181E-02
                  37.5000     3.541260E-03           2.389761E-02
                  37.7500     3.497025E-03           2.359909E-02
                  38.0000     3.453611E-03           2.330612E-02
                  38.2500     3.411000E-03           2.301857E-02
                  38.5000     3.369173E-03           2.273630E-02
                  38.7500     3.328106E-03           2.245917E-02
                  39.0000     3.287790E-03           2.218711E-02
                  39.2500     3.248199E-03           2.191994E-02
                  39.5000     3.209320E-03           2.165757E-02
                  39.7500     3.171133E-03           2.139986E-02
                  40.0000     3.133622E-03           2.114673E-02
                  40.2500     3.096775E-03           2.089807E-02
                  40.5000     3.060572E-03           2.065377E-02
                  40.7500     3.025000E-03           2.041371E-02
                  41.0000     2.990046E-03           2.017783E-02
                  41.2500     2.955693E-03           1.994601E-02
                  41.5000     2.921929E-03           1.971815E-02
                  41.7500     2.888740E-03           1.949418E-02
                  42.0000     2.856113E-03           1.927401E-02
                  42.2500     2.824037E-03           1.905755E-02
                  42.5000     2.792497E-03           1.884470E-02
                  42.7500     2.761484E-03           1.863542E-02
                  43.0000     2.730984E-03           1.842960E-02
                  43.2500     2.700987E-03           1.822717E-02
                  43.5000     2.671482E-03           1.802806E-02
                  43.7500     2.642458E-03           1.783219E-02
                  44.0000     2.613905E-03           1.763951E-02
                  44.2500     2.585813E-03           1.744993E-02
                  44.5000     2.558171E-03           1.726339E-02
                  44.7500     2.530971E-03           1.707984E-02
                  45.0000     2.504202E-03           1.689919E-02
                  45.2500     2.477857E-03           1.672141E-02
                  45.5000     2.451925E-03           1.654641E-02
                  45.7500     2.426398E-03           1.637415E-02
                  46.0000     2.401269E-03           1.620457E-02
                  46.2500     2.376530E-03           1.603762E-02
                  46.5000     2.352172E-03           1.587324E-02
                  46.7500     2.328185E-03           1.571137E-02
                  47.0000     2.304564E-03           1.555197E-02
                  47.2500     2.281303E-03           1.539499E-02
                  47.5000     2.258391E-03           1.524038E-02
                  47.7500     2.235825E-03           1.508809E-02
                  48.0000     2.213595E-03           1.493808E-02
                  48.2500     2.191695E-03           1.479029E-02
                  48.5000     2.170121E-03           1.464470E-02
                  48.7500     2.148864E-03           1.450125E-02
                  49.0000     2.127918E-03           1.435990E-02
                  49.2500     2.107276E-03           1.422060E-02
                  49.5000     2.086937E-03           1.408335E-02
                  49.7500     2.066889E-03           1.394806E-02
                  50.0000     2.047129E-03           1.381471E-02
atomic/examples/vdw-in-tfvw/reference/kr.sla-gl.out0000644000077300007730000000676312341332535023126 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:43: 2 
     --------------------------- All-electron run ----------------------------

     Kr                                                                         

     atomic number is 36.00
     dft =SLA GL   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1217 r(mesh) = 101.13751 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1019.9989      -509.9994    -13877.7911
     2 0     2S 1( 2.00)      -132.6006       -66.3003     -1804.1233
     2 1     2P 1( 6.00)      -120.0637       -60.0319     -1633.5504
     3 0     3S 1( 2.00)       -18.6571        -9.3285      -253.8426
     3 1     3P 1( 6.00)       -14.1999        -7.0999      -193.1993
     4 0     4S 1( 2.00)        -1.6629        -0.8314       -22.6249
     4 1     4P 1( 6.00)        -0.7131        -0.3565        -9.7020
     3 2     3D 1(10.00)        -6.1745        -3.0873       -84.0090

     eps = 3.1E-15  iter = 14
 
     Etot =   -5501.746258 Ry,   -2750.873129 Ha,  -74855.066611 eV

     Ekin =    5495.982037 Ry,    2747.991018 Ha,   74776.640382 eV
     Encl =  -13156.698200 Ry,   -6578.349100 Ha, -179005.987166 eV
     Eh   =    2344.085180 Ry,    1172.042590 Ha,   31892.901638 eV
     Exc  =    -185.115275 Ry,     -92.557637 Ha,   -2518.621465 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0425   =    0.0024  r(max) =   0.0281
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.1881   =    0.0416  r(max) =   0.1579
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1620   =    0.0320  r(max) =   0.1245
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5427   =    0.3384  r(max) =   0.4802
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.5461   =    0.3490  r(max) =   0.4684
     s(3P/4P) =  0.000000
     s(4S/4S) =  1.000000   =   1.5980   =    2.9313  r(max) =   1.3552
     s(4P/4P) =  1.000000   =   1.9447   =    4.4514  r(max) =   1.5550
     s(3D/3D) =  1.000000   =   0.5542   =    0.3783  r(max) =   0.4082

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.39349



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.23073 (in angstrom^3)   --->  15.05372  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  120.976395

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  3.953251257786536E-007
  1  1  0  1   2.00000**********    0
  2  2  0  1   2.00000-132.60063    0
  3  2  1  1   6.00000-120.06375    0
  4  3  0  1   2.00000 -18.65709    0
  5  3  1  1   6.00000 -14.19988    0
  6  4  0  1   2.00000  -1.66290    0
  7  4  1  1   6.00000  -0.71309    0
  8  3  2  1  10.00000  -6.17454    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.60564 (in angstrom^3)   --->  17.58374  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  135.576792

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/kr.sla-pz.out0000644000077300007730000000705612341332535023151 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:39:18 
     Message from routine scf:
     errors in KS equations
     --------------------------- All-electron run ----------------------------

     Kr                                                                         

     atomic number is 36.00
     dft =SLA PZ   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1217 r(mesh) = 101.13751 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1019.9681      -509.9840    -13877.3721
     2 0     2S 1( 2.00)      -132.5729       -66.2864     -1803.7458
     2 1     2P 1( 6.00)      -120.0358       -60.0179     -1633.1697
     3 0     3S 1( 2.00)       -18.6305        -9.3153      -253.4812
     3 1     3P 1( 6.00)       -14.1734        -7.0867      -192.8389
     4 0     4S 1( 2.00)        -1.6410        -0.8205       -22.3265
     4 1     4P 1( 6.00)        -0.6928        -0.3464        -9.4256
     3 2     3D 1(10.00)        -6.1483        -3.0742       -83.6521

     eps = 3.1E-17  iter = 13
 
     Etot =   -5500.262917 Ry,   -2750.131458 Ha,  -74834.884718 eV

     Ekin =    5495.637045 Ry,    2747.818522 Ha,   74771.946531 eV
     Encl =  -13155.698791 Ry,   -6577.849396 Ha, -178992.389520 eV
     Eh   =    2343.402725 Ry,    1171.701362 Ha,   31883.616370 eV
     Exc  =    -183.603895 Ry,     -91.801948 Ha,   -2498.058099 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0425   =    0.0024  r(max) =   0.0281
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.1881   =    0.0416  r(max) =   0.1579
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1620   =    0.0320  r(max) =   0.1245
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5427   =    0.3385  r(max) =   0.4802
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.5462   =    0.3490  r(max) =   0.4684
     s(3P/4P) =  0.000000
     s(4S/4S) =  1.000000   =   1.5994   =    2.9370  r(max) =   1.3552
     s(4P/4P) =  1.000000   =   1.9506   =    4.4837  r(max) =   1.5550
     s(3D/3D) =  1.000000   =   0.5543   =    0.3784  r(max) =   0.4082

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.39349



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.27268 (in angstrom^3)   --->  15.33680  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  123.648432

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  1.421247800959997E-007
  1  1  0  1   2.00000**********    0
  2  2  0  1   2.00000-132.57288    0
  3  2  1  1   6.00000-120.03576    0
  4  3  0  1   2.00000 -18.63052    0
  5  3  1  1   6.00000 -14.17340    0
  6  4  0  1   2.00000  -1.64097    0
  7  4  1  1   6.00000  -0.69277    0
  8  3  2  1  10.00000  -6.14832    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.65447 (in angstrom^3)   --->  17.91323  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  138.731792

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/kr.sla-noc.freq-pol.dat0000644000077300007730000003572212341332535024765 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     2.422368E+00           1.634695E+01
                   0.1000     2.402571E+00           1.621335E+01
                   0.2000     2.345997E+00           1.583157E+01
                   0.3000     2.259981E+00           1.525111E+01
                   0.4000     2.153847E+00           1.453488E+01
                   0.5000     2.036517E+00           1.374310E+01
                   0.6000     1.915169E+00           1.292420E+01
                   0.7000     1.794901E+00           1.211260E+01
                   0.8000     1.678981E+00           1.133032E+01
                   0.9000     1.569280E+00           1.059002E+01
                   1.0000     1.466706E+00           9.897822E+00
                   1.1000     1.371539E+00           9.255606E+00
                   1.2000     1.283675E+00           8.662667E+00
                   1.3000     1.202786E+00           8.116801E+00
                   1.4000     1.128430E+00           7.615025E+00
                   1.5000     1.060118E+00           7.154028E+00
                   1.6000     9.973483E-01           6.730440E+00
                   1.7000     9.396382E-01           6.340993E+00
                   1.8000     8.865305E-01           5.982605E+00
                   1.9000     8.376027E-01           5.652423E+00
                   2.0000     7.924674E-01           5.347835E+00
                   2.1000     7.507731E-01           5.066468E+00
                   2.2000     7.122021E-01           4.806178E+00
                   2.3000     6.764682E-01           4.565033E+00
                   2.4000     6.433136E-01           4.341295E+00
                   2.5000     6.125072E-01           4.133403E+00
                   2.6000     5.838410E-01           3.939954E+00
                   2.7000     5.571283E-01           3.759688E+00
                   2.8000     5.322011E-01           3.591471E+00
                   2.9000     5.089084E-01           3.434284E+00
                   3.0000     4.871140E-01           3.287208E+00
                   3.1000     4.666951E-01           3.149415E+00
                   3.2000     4.475408E-01           3.020155E+00
                   3.3000     4.295510E-01           2.898754E+00
                   3.4000     4.126346E-01           2.784596E+00
                   3.5000     3.967095E-01           2.677128E+00
                   3.6000     3.817008E-01           2.575845E+00
                   3.7000     3.675405E-01           2.480287E+00
                   3.8000     3.541667E-01           2.390035E+00
                   3.9000     3.415228E-01           2.304710E+00
                   4.0000     3.295573E-01           2.223963E+00
                   4.1000     3.182229E-01           2.147475E+00
                   4.2000     3.074765E-01           2.074954E+00
                   4.3000     2.972783E-01           2.006134E+00
                   4.4000     2.875920E-01           1.940767E+00
                   4.5000     2.783841E-01           1.878629E+00
                   4.6000     2.696238E-01           1.819511E+00
                   4.7000     2.612826E-01           1.763223E+00
                   4.8000     2.533345E-01           1.709586E+00
                   4.9000     2.457551E-01           1.658438E+00
                   5.0000     2.385221E-01           1.609627E+00
                   5.2500     2.218226E-01           1.496933E+00
                   5.5000     2.068773E-01           1.396077E+00
                   5.7500     1.934488E-01           1.305458E+00
                   6.0000     1.813385E-01           1.223733E+00
                   6.2500     1.703787E-01           1.149773E+00
                   6.5000     1.604278E-01           1.082620E+00
                   6.7500     1.513649E-01           1.021461E+00
                   7.0000     1.430869E-01           9.655979E-01
                   7.2500     1.355049E-01           9.144325E-01
                   7.5000     1.285425E-01           8.674477E-01
                   7.7500     1.221332E-01           8.241960E-01
                   8.0000     1.162195E-01           7.842878E-01
                   8.2500     1.107507E-01           7.473830E-01
                   8.5000     1.056829E-01           7.131837E-01
                   8.7500     1.009772E-01           6.814279E-01
                   9.0000     9.659936E-02           6.518848E-01
                   9.2500     9.251912E-02           6.243499E-01
                   9.5000     8.870961E-02           5.986421E-01
                   9.7500     8.514696E-02           5.746002E-01
                  10.0000     8.180988E-02           5.520804E-01
                  10.2500     7.867927E-02           5.309541E-01
                  10.5000     7.573812E-02           5.111062E-01
                  10.7500     7.297105E-02           4.924331E-01
                  11.0000     7.036425E-02           4.748415E-01
                  11.2500     6.790527E-02           4.582475E-01
                  11.5000     6.558284E-02           4.425749E-01
                  11.7500     6.338675E-02           4.277550E-01
                  12.0000     6.130773E-02           4.137251E-01
                  12.2500     5.933737E-02           4.004284E-01
                  12.5000     5.746798E-02           3.878131E-01
                  12.7500     5.569256E-02           3.758320E-01
                  13.0000     5.400471E-02           3.644418E-01
                  13.2500     5.239856E-02           3.536030E-01
                  13.5000     5.086875E-02           3.432794E-01
                  13.7500     4.941036E-02           3.334376E-01
                  14.0000     4.801882E-02           3.240471E-01
                  14.2500     4.668997E-02           3.150795E-01
                  14.5000     4.541994E-02           3.065090E-01
                  14.7500     4.420520E-02           2.983114E-01
                  15.0000     4.304243E-02           2.904647E-01
                  15.2500     4.192860E-02           2.829482E-01
                  15.5000     4.086090E-02           2.757430E-01
                  15.7500     3.983669E-02           2.688313E-01
                  16.0000     3.885355E-02           2.621967E-01
                  16.2500     3.790922E-02           2.558241E-01
                  16.5000     3.700158E-02           2.496990E-01
                  16.7500     3.612869E-02           2.438085E-01
                  17.0000     3.528870E-02           2.381399E-01
                  17.2500     3.447991E-02           2.326820E-01
                  17.5000     3.370072E-02           2.274238E-01
                  17.7500     3.294965E-02           2.223552E-01
                  18.0000     3.222528E-02           2.174670E-01
                  18.2500     3.152630E-02           2.127501E-01
                  18.5000     3.085150E-02           2.081963E-01
                  18.7500     3.019971E-02           2.037977E-01
                  19.0000     2.956984E-02           1.995472E-01
                  19.2500     2.896089E-02           1.954378E-01
                  19.5000     2.837188E-02           1.914629E-01
                  19.7500     2.780191E-02           1.876166E-01
                  20.0000     2.725012E-02           1.838930E-01
                  20.2500     2.671573E-02           1.802867E-01
                  20.5000     2.619796E-02           1.767926E-01
                  20.7500     2.569610E-02           1.734059E-01
                  21.0000     2.520947E-02           1.701220E-01
                  21.2500     2.473744E-02           1.669365E-01
                  21.5000     2.427939E-02           1.638454E-01
                  21.7500     2.383474E-02           1.608448E-01
                  22.0000     2.340297E-02           1.579310E-01
                  22.2500     2.298354E-02           1.551006E-01
                  22.5000     2.257597E-02           1.523502E-01
                  22.7500     2.217979E-02           1.496766E-01
                  23.0000     2.179457E-02           1.470770E-01
                  23.2500     2.141987E-02           1.445485E-01
                  23.5000     2.105531E-02           1.420883E-01
                  23.7500     2.070050E-02           1.396939E-01
                  24.0000     2.035509E-02           1.373629E-01
                  24.2500     2.001872E-02           1.350930E-01
                  24.5000     1.969106E-02           1.328819E-01
                  24.7500     1.937181E-02           1.307275E-01
                  25.0000     1.906067E-02           1.286278E-01
                  25.2500     1.875734E-02           1.265808E-01
                  25.5000     1.846156E-02           1.245848E-01
                  25.7500     1.817307E-02           1.226380E-01
                  26.0000     1.789162E-02           1.207386E-01
                  26.2500     1.761697E-02           1.188852E-01
                  26.5000     1.734889E-02           1.170761E-01
                  26.7500     1.708717E-02           1.153099E-01
                  27.0000     1.683159E-02           1.135852E-01
                  27.2500     1.658196E-02           1.119006E-01
                  27.5000     1.633808E-02           1.102549E-01
                  27.7500     1.609978E-02           1.086467E-01
                  28.0000     1.586688E-02           1.070750E-01
                  28.2500     1.563919E-02           1.055385E-01
                  28.5000     1.541658E-02           1.040362E-01
                  28.7500     1.519887E-02           1.025671E-01
                  29.0000     1.498593E-02           1.011301E-01
                  29.2500     1.477760E-02           9.972417E-02
                  29.5000     1.457374E-02           9.834849E-02
                  29.7500     1.437424E-02           9.700216E-02
                  30.0000     1.417895E-02           9.568428E-02
                  30.2500     1.398775E-02           9.439403E-02
                  30.5000     1.380053E-02           9.313062E-02
                  30.7500     1.361718E-02           9.189328E-02
                  31.0000     1.343758E-02           9.068125E-02
                  31.2500     1.326162E-02           8.949384E-02
                  31.5000     1.308921E-02           8.833034E-02
                  31.7500     1.292024E-02           8.719010E-02
                  32.0000     1.275463E-02           8.607250E-02
                  32.2500     1.259227E-02           8.497688E-02
                  32.5000     1.243310E-02           8.390269E-02
                  32.7500     1.227700E-02           8.284932E-02
                  33.0000     1.212391E-02           8.181622E-02
                  33.2500     1.197375E-02           8.080288E-02
                  33.5000     1.182644E-02           7.980876E-02
                  33.7500     1.168190E-02           7.883337E-02
                  34.0000     1.154006E-02           7.787620E-02
                  34.2500     1.140086E-02           7.693683E-02
                  34.5000     1.126423E-02           7.601478E-02
                  34.7500     1.113010E-02           7.510961E-02
                  35.0000     1.099840E-02           7.422089E-02
                  35.2500     1.086909E-02           7.334824E-02
                  35.5000     1.074209E-02           7.249123E-02
                  35.7500     1.061736E-02           7.164950E-02
                  36.0000     1.049484E-02           7.082267E-02
                  36.2500     1.037446E-02           7.001036E-02
                  36.5000     1.025620E-02           6.921227E-02
                  36.7500     1.013999E-02           6.842802E-02
                  37.0000     1.002578E-02           6.765730E-02
                  37.2500     9.913524E-03           6.689977E-02
                  37.5000     9.803183E-03           6.615516E-02
                  37.7500     9.694708E-03           6.542313E-02
                  38.0000     9.588058E-03           6.470342E-02
                  38.2500     9.483189E-03           6.399573E-02
                  38.5000     9.380062E-03           6.329979E-02
                  38.7500     9.278637E-03           6.261535E-02
                  39.0000     9.178875E-03           6.194212E-02
                  39.2500     9.080742E-03           6.127988E-02
                  39.5000     8.984199E-03           6.062838E-02
                  39.7500     8.889211E-03           5.998737E-02
                  40.0000     8.795746E-03           5.935664E-02
                  40.2500     8.703768E-03           5.873594E-02
                  40.5000     8.613247E-03           5.812507E-02
                  40.7500     8.524152E-03           5.752383E-02
                  41.0000     8.436450E-03           5.693199E-02
                  41.2500     8.350114E-03           5.634936E-02
                  41.5000     8.265114E-03           5.577575E-02
                  41.7500     8.181423E-03           5.521098E-02
                  42.0000     8.099013E-03           5.465485E-02
                  42.2500     8.017856E-03           5.410717E-02
                  42.5000     7.937929E-03           5.356780E-02
                  42.7500     7.859205E-03           5.303654E-02
                  43.0000     7.781659E-03           5.251324E-02
                  43.2500     7.705268E-03           5.199773E-02
                  43.5000     7.630010E-03           5.148986E-02
                  43.7500     7.555859E-03           5.098947E-02
                  44.0000     7.482797E-03           5.049642E-02
                  44.2500     7.410801E-03           5.001056E-02
                  44.5000     7.339846E-03           4.953174E-02
                  44.7500     7.269918E-03           4.905984E-02
                  45.0000     7.200991E-03           4.859469E-02
                  45.2500     7.133054E-03           4.813624E-02
                  45.5000     7.066080E-03           4.768427E-02
                  45.7500     7.000053E-03           4.723870E-02
                  46.0000     6.934954E-03           4.679939E-02
                  46.2500     6.870769E-03           4.636625E-02
                  46.5000     6.807475E-03           4.593912E-02
                  46.7500     6.745062E-03           4.551793E-02
                  47.0000     6.683507E-03           4.510254E-02
                  47.2500     6.622799E-03           4.469286E-02
                  47.5000     6.562919E-03           4.428877E-02
                  47.7500     6.503854E-03           4.389019E-02
                  48.0000     6.445589E-03           4.349699E-02
                  48.2500     6.388108E-03           4.310909E-02
                  48.5000     6.331398E-03           4.272639E-02
                  48.7500     6.275445E-03           4.234880E-02
                  49.0000     6.220233E-03           4.197621E-02
                  49.2500     6.165752E-03           4.160856E-02
                  49.5000     6.111988E-03           4.124574E-02
                  49.7500     6.058929E-03           4.088768E-02
                  50.0000     6.006561E-03           4.053428E-02
atomic/examples/vdw-in-tfvw/reference/kr.sla-noc.out0000644000077300007730000000676412341332535023304 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:35:29 
     --------------------------- All-electron run ----------------------------

     Kr                                                                         

     atomic number is 36.00
     dft =SLA NOC   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1217 r(mesh) = 101.13751 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1019.7781      -509.8890    -13874.7867
     2 0     2S 1( 2.00)      -132.4274       -66.2137     -1801.7659
     2 1     2P 1( 6.00)      -119.8866       -59.9433     -1631.1397
     3 0     3S 1( 2.00)       -18.5051        -9.2525      -251.7744
     3 1     3P 1( 6.00)       -14.0484        -7.0242      -191.1382
     4 0     4S 1( 2.00)        -1.5431        -0.7716       -20.9956
     4 1     4P 1( 6.00)        -0.5997        -0.2999        -8.1600
     3 2     3D 1(10.00)        -6.0251        -3.0126       -81.9763

     eps = 4.4E-15  iter = 15
 
     Etot =   -5493.732203 Ry,   -2746.866102 Ha,  -74746.029845 eV

     Ekin =    5493.732204 Ry,    2746.866102 Ha,   74746.029846 eV
     Encl =  -13151.257473 Ry,   -6575.628737 Ha, -178931.962313 eV
     Eh   =    2340.751143 Ry,    1170.375572 Ha,   31847.539768 eV
     Exc  =    -176.958077 Ry,     -88.479039 Ha,   -2407.637146 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0425   =    0.0024  r(max) =   0.0281
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.1881   =    0.0416  r(max) =   0.1579
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1620   =    0.0321  r(max) =   0.1245
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5429   =    0.3387  r(max) =   0.4802
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.5464   =    0.3493  r(max) =   0.4684
     s(3P/4P) =  0.000000
     s(4S/4S) =  1.000000   =   1.6033   =    2.9541  r(max) =   1.3552
     s(4P/4P) =  1.000000   =   1.9700   =    4.5922  r(max) =   1.5550
     s(3D/3D) =  1.000000   =   0.5548   =    0.3792  r(max) =   0.4082

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.39349



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.42237 (in angstrom^3)   --->  16.34695  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  133.059174

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  5.220473056290540E-008
  1  1  0  1   2.00000**********    0
  2  2  0  1   2.00000-132.42736    0
  3  2  1  1   6.00000-119.88657    0
  4  3  0  1   2.00000 -18.50508    0
  5  3  1  1   6.00000 -14.04840    0
  6  4  0  1   2.00000  -1.54315    0
  7  4  1  1   6.00000  -0.59975    0
  8  3  2  1  10.00000  -6.02515    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    2.82773 (in angstrom^3)   --->  19.08246  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]  149.811630

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/ar.sla-pz.freq-pol.dat0000644000077300007730000003572212341332535024625 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     1.523876E+00           1.028363E+01
                   0.1000     1.515452E+00           1.022677E+01
                   0.2000     1.490970E+00           1.006156E+01
                   0.3000     1.452596E+00           9.802601E+00
                   0.4000     1.403340E+00           9.470207E+00
                   0.5000     1.346458E+00           9.086347E+00
                   0.6000     1.284971E+00           8.671416E+00
                   0.7000     1.221402E+00           8.242430E+00
                   0.8000     1.157689E+00           7.812470E+00
                   0.9000     1.095220E+00           7.390912E+00
                   1.0000     1.034927E+00           6.984036E+00
                   1.1000     9.773851E-01           6.595722E+00
                   1.2000     9.229063E-01           6.228081E+00
                   1.3000     8.716194E-01           5.881979E+00
                   1.4000     8.235272E-01           5.557437E+00
                   1.5000     7.785508E-01           5.253921E+00
                   1.6000     7.365608E-01           4.970559E+00
                   1.7000     6.973986E-01           4.706279E+00
                   1.8000     6.608916E-01           4.459918E+00
                   1.9000     6.268628E-01           4.230280E+00
                   2.0000     5.951376E-01           4.016188E+00
                   2.1000     5.655474E-01           3.816503E+00
                   2.2000     5.379322E-01           3.630147E+00
                   2.3000     5.121419E-01           3.456105E+00
                   2.4000     4.880365E-01           3.293434E+00
                   2.5000     4.654867E-01           3.141260E+00
                   2.6000     4.443728E-01           2.998776E+00
                   2.7000     4.245849E-01           2.865241E+00
                   2.8000     4.060220E-01           2.739973E+00
                   2.9000     3.885917E-01           2.622347E+00
                   3.0000     3.722091E-01           2.511791E+00
                   3.1000     3.567965E-01           2.407782E+00
                   3.2000     3.422827E-01           2.309838E+00
                   3.3000     3.286026E-01           2.217520E+00
                   3.4000     3.156964E-01           2.130425E+00
                   3.5000     3.035092E-01           2.048182E+00
                   3.6000     2.919908E-01           1.970452E+00
                   3.7000     2.810950E-01           1.896923E+00
                   3.8000     2.707794E-01           1.827310E+00
                   3.9000     2.610049E-01           1.761348E+00
                   4.0000     2.517355E-01           1.698796E+00
                   4.1000     2.429383E-01           1.639429E+00
                   4.2000     2.345826E-01           1.583042E+00
                   4.3000     2.266403E-01           1.529445E+00
                   4.4000     2.190854E-01           1.478461E+00
                   4.5000     2.118936E-01           1.429929E+00
                   4.6000     2.050428E-01           1.383698E+00
                   4.7000     1.985123E-01           1.339628E+00
                   4.8000     1.922830E-01           1.297590E+00
                   4.9000     1.863369E-01           1.257464E+00
                   5.0000     1.806577E-01           1.219139E+00
                   5.2500     1.675290E-01           1.130542E+00
                   5.5000     1.557623E-01           1.051136E+00
                   5.7500     1.451791E-01           9.797172E-01
                   6.0000     1.356286E-01           9.152673E-01
                   6.2500     1.269830E-01           8.569236E-01
                   6.5000     1.191332E-01           8.039506E-01
                   6.7500     1.119860E-01           7.557187E-01
                   7.0000     1.054611E-01           7.116866E-01
                   7.2500     9.948928E-02           6.713870E-01
                   7.5000     9.401060E-02           6.344150E-01
                   7.7500     8.897284E-02           6.004185E-01
                   8.0000     8.433045E-02           5.690901E-01
                   8.2500     8.004359E-02           5.401609E-01
                   8.5000     7.607722E-02           5.133945E-01
                   8.7500     7.240045E-02           4.885825E-01
                   9.0000     6.898602E-02           4.655408E-01
                   9.2500     6.580977E-02           4.441063E-01
                   9.5000     6.285020E-02           4.241342E-01
                   9.7500     6.008819E-02           4.054952E-01
                  10.0000     5.750665E-02           3.880741E-01
                  10.2500     5.509029E-02           3.717677E-01
                  10.5000     5.282538E-02           3.564833E-01
                  10.7500     5.069959E-02           3.421378E-01
                  11.0000     4.870180E-02           3.286560E-01
                  11.2500     4.682197E-02           3.159703E-01
                  11.5000     4.505102E-02           3.040194E-01
                  11.7500     4.338073E-02           2.927477E-01
                  12.0000     4.180363E-02           2.821049E-01
                  12.2500     4.031292E-02           2.720451E-01
                  12.5000     3.890241E-02           2.625265E-01
                  12.7500     3.756645E-02           2.535110E-01
                  13.0000     3.629988E-02           2.449637E-01
                  13.2500     3.509797E-02           2.368528E-01
                  13.5000     3.395638E-02           2.291490E-01
                  13.7500     3.287115E-02           2.218255E-01
                  14.0000     3.183861E-02           2.148576E-01
                  14.2500     3.085539E-02           2.082225E-01
                  14.5000     2.991840E-02           2.018994E-01
                  14.7500     2.902476E-02           1.958688E-01
                  15.0000     2.817184E-02           1.901130E-01
                  15.2500     2.735719E-02           1.846155E-01
                  15.5000     2.657853E-02           1.793608E-01
                  15.7500     2.583377E-02           1.743349E-01
                  16.0000     2.512095E-02           1.695246E-01
                  16.2500     2.443826E-02           1.649175E-01
                  16.5000     2.378401E-02           1.605025E-01
                  16.7500     2.315664E-02           1.562687E-01
                  17.0000     2.255467E-02           1.522065E-01
                  17.2500     2.197675E-02           1.483065E-01
                  17.5000     2.142159E-02           1.445601E-01
                  17.7500     2.088801E-02           1.409593E-01
                  18.0000     2.037489E-02           1.374966E-01
                  18.2500     1.988118E-02           1.341649E-01
                  18.5000     1.940591E-02           1.309576E-01
                  18.7500     1.894816E-02           1.278685E-01
                  19.0000     1.850707E-02           1.248919E-01
                  19.2500     1.808183E-02           1.220222E-01
                  19.5000     1.767167E-02           1.192544E-01
                  19.7500     1.727590E-02           1.165835E-01
                  20.0000     1.689382E-02           1.140051E-01
                  20.2500     1.652481E-02           1.115149E-01
                  20.5000     1.616826E-02           1.091089E-01
                  20.7500     1.582363E-02           1.067831E-01
                  21.0000     1.549036E-02           1.045341E-01
                  21.2500     1.516796E-02           1.023585E-01
                  21.5000     1.485596E-02           1.002530E-01
                  21.7500     1.455391E-02           9.821462E-02
                  22.0000     1.426137E-02           9.624047E-02
                  22.2500     1.397794E-02           9.432783E-02
                  22.5000     1.370326E-02           9.247416E-02
                  22.7500     1.343694E-02           9.067697E-02
                  23.0000     1.317865E-02           8.893394E-02
                  23.2500     1.292807E-02           8.724296E-02
                  23.5000     1.268488E-02           8.560182E-02
                  23.7500     1.244880E-02           8.400864E-02
                  24.0000     1.221953E-02           8.246146E-02
                  24.2500     1.199682E-02           8.095854E-02
                  24.5000     1.178041E-02           7.949814E-02
                  24.7500     1.157006E-02           7.807865E-02
                  25.0000     1.136555E-02           7.669852E-02
                  25.2500     1.116665E-02           7.535629E-02
                  25.5000     1.097316E-02           7.405053E-02
                  25.7500     1.078487E-02           7.277992E-02
                  26.0000     1.060160E-02           7.154317E-02
                  26.2500     1.042317E-02           7.033907E-02
                  26.5000     1.024941E-02           6.916645E-02
                  26.7500     1.008014E-02           6.802419E-02
                  27.0000     9.915222E-03           6.691123E-02
                  27.2500     9.754490E-03           6.582656E-02
                  27.5000     9.597804E-03           6.476919E-02
                  27.7500     9.445027E-03           6.373820E-02
                  28.0000     9.296027E-03           6.273270E-02
                  28.2500     9.150678E-03           6.175183E-02
                  28.5000     9.008858E-03           6.079479E-02
                  28.7500     8.870451E-03           5.986077E-02
                  29.0000     8.735345E-03           5.894903E-02
                  29.2500     8.603434E-03           5.805885E-02
                  29.5000     8.474615E-03           5.718954E-02
                  29.7500     8.348788E-03           5.634041E-02
                  30.0000     8.225862E-03           5.551087E-02
                  30.2500     8.105743E-03           5.470027E-02
                  30.5000     7.988346E-03           5.390803E-02
                  30.7500     7.873586E-03           5.313359E-02
                  31.0000     7.761384E-03           5.237641E-02
                  31.2500     7.651657E-03           5.163594E-02
                  31.5000     7.544341E-03           5.091173E-02
                  31.7500     7.439355E-03           5.020326E-02
                  32.0000     7.336633E-03           4.951006E-02
                  32.2500     7.236110E-03           4.883169E-02
                  32.5000     7.137721E-03           4.816773E-02
                  32.7500     7.041403E-03           4.751774E-02
                  33.0000     6.947099E-03           4.688135E-02
                  33.2500     6.854749E-03           4.625814E-02
                  33.5000     6.764303E-03           4.564778E-02
                  33.7500     6.675701E-03           4.504986E-02
                  34.0000     6.588896E-03           4.446407E-02
                  34.2500     6.503837E-03           4.389006E-02
                  34.5000     6.420476E-03           4.332752E-02
                  34.7500     6.338767E-03           4.277612E-02
                  35.0000     6.258666E-03           4.223557E-02
                  35.2500     6.180130E-03           4.170558E-02
                  35.5000     6.103116E-03           4.118587E-02
                  35.7500     6.027585E-03           4.067616E-02
                  36.0000     5.953496E-03           4.017618E-02
                  36.2500     5.880817E-03           3.968572E-02
                  36.5000     5.809504E-03           3.920447E-02
                  36.7500     5.739529E-03           3.873226E-02
                  37.0000     5.670851E-03           3.826880E-02
                  37.2500     5.603443E-03           3.781391E-02
                  37.5000     5.537271E-03           3.736735E-02
                  37.7500     5.472303E-03           3.692893E-02
                  38.0000     5.408511E-03           3.649844E-02
                  38.2500     5.345865E-03           3.607569E-02
                  38.5000     5.284336E-03           3.566046E-02
                  38.7500     5.223899E-03           3.525262E-02
                  39.0000     5.164525E-03           3.485195E-02
                  39.2500     5.106191E-03           3.445828E-02
                  39.5000     5.048871E-03           3.407147E-02
                  39.7500     4.992542E-03           3.369134E-02
                  40.0000     4.937177E-03           3.331772E-02
                  40.2500     4.882758E-03           3.295049E-02
                  40.5000     4.829261E-03           3.258947E-02
                  40.7500     4.776665E-03           3.223454E-02
                  41.0000     4.724949E-03           3.188554E-02
                  41.2500     4.674095E-03           3.154235E-02
                  41.5000     4.624079E-03           3.120483E-02
                  41.7500     4.574886E-03           3.087286E-02
                  42.0000     4.526497E-03           3.054631E-02
                  42.2500     4.478892E-03           3.022506E-02
                  42.5000     4.432056E-03           2.990900E-02
                  42.7500     4.385972E-03           2.959800E-02
                  43.0000     4.340622E-03           2.929197E-02
                  43.2500     4.295991E-03           2.899078E-02
                  43.5000     4.252063E-03           2.869434E-02
                  43.7500     4.208824E-03           2.840255E-02
                  44.0000     4.166258E-03           2.811530E-02
                  44.2500     4.124351E-03           2.783250E-02
                  44.5000     4.083090E-03           2.755406E-02
                  44.7500     4.042460E-03           2.727987E-02
                  45.0000     4.002450E-03           2.700987E-02
                  45.2500     3.963045E-03           2.674395E-02
                  45.5000     3.924233E-03           2.648204E-02
                  45.7500     3.886003E-03           2.622405E-02
                  46.0000     3.848344E-03           2.596991E-02
                  46.2500     3.811240E-03           2.571953E-02
                  46.5000     3.774686E-03           2.547284E-02
                  46.7500     3.738663E-03           2.522975E-02
                  47.0000     3.703168E-03           2.499022E-02
                  47.2500     3.668189E-03           2.475416E-02
                  47.5000     3.633712E-03           2.452151E-02
                  47.7500     3.599731E-03           2.429219E-02
                  48.0000     3.566233E-03           2.406613E-02
                  48.2500     3.533212E-03           2.384330E-02
                  48.5000     3.500656E-03           2.362360E-02
                  48.7500     3.468558E-03           2.340699E-02
                  49.0000     3.436911E-03           2.319342E-02
                  49.2500     3.405702E-03           2.298281E-02
                  49.5000     3.374925E-03           2.277512E-02
                  49.7500     3.344572E-03           2.257029E-02
                  50.0000     3.314633E-03           2.236825E-02
atomic/examples/vdw-in-tfvw/reference/ne.sla-noc.freq-pol.dat0000644000077300007730000003572212341332535024753 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     4.433222E-01           2.991687E+00
                   0.1000     4.420071E-01           2.982812E+00
                   0.2000     4.381392E-01           2.956710E+00
                   0.3000     4.319361E-01           2.914849E+00
                   0.4000     4.237198E-01           2.859403E+00
                   0.5000     4.138690E-01           2.792926E+00
                   0.6000     4.027742E-01           2.718055E+00
                   0.7000     3.908037E-01           2.637274E+00
                   0.8000     3.782818E-01           2.552772E+00
                   0.9000     3.654802E-01           2.466382E+00
                   1.0000     3.526163E-01           2.379573E+00
                   1.1000     3.398584E-01           2.293478E+00
                   1.2000     3.273321E-01           2.208946E+00
                   1.3000     3.151272E-01           2.126584E+00
                   1.4000     3.033058E-01           2.046809E+00
                   1.5000     2.919074E-01           1.969889E+00
                   1.6000     2.809549E-01           1.895978E+00
                   1.7000     2.704584E-01           1.825144E+00
                   1.8000     2.604185E-01           1.757391E+00
                   1.9000     2.508293E-01           1.692680E+00
                   2.0000     2.416800E-01           1.630937E+00
                   2.1000     2.329565E-01           1.572069E+00
                   2.2000     2.246428E-01           1.515965E+00
                   2.3000     2.167214E-01           1.462508E+00
                   2.4000     2.091744E-01           1.411579E+00
                   2.5000     2.019836E-01           1.363053E+00
                   2.6000     1.951312E-01           1.316811E+00
                   2.7000     1.885995E-01           1.272733E+00
                   2.8000     1.823716E-01           1.230705E+00
                   2.9000     1.764312E-01           1.190617E+00
                   3.0000     1.707627E-01           1.152364E+00
                   3.1000     1.653513E-01           1.115846E+00
                   3.2000     1.601829E-01           1.080968E+00
                   3.3000     1.552442E-01           1.047640E+00
                   3.4000     1.505227E-01           1.015777E+00
                   3.5000     1.460065E-01           9.853008E-01
                   3.6000     1.416846E-01           9.561351E-01
                   3.7000     1.375465E-01           9.282096E-01
                   3.8000     1.335823E-01           9.014580E-01
                   3.9000     1.297828E-01           8.758178E-01
                   4.0000     1.261393E-01           8.512305E-01
                   4.1000     1.226437E-01           8.276410E-01
                   4.2000     1.192883E-01           8.049976E-01
                   4.3000     1.160659E-01           7.832518E-01
                   4.4000     1.129698E-01           7.623579E-01
                   4.5000     1.099935E-01           7.422730E-01
                   4.6000     1.071311E-01           7.229567E-01
                   4.7000     1.043770E-01           7.043711E-01
                   4.8000     1.017259E-01           6.864804E-01
                   4.9000     9.917278E-02           6.692511E-01
                   5.0000     9.671296E-02           6.526514E-01
                   5.2500     9.094320E-02           6.137151E-01
                   5.5000     8.566705E-02           5.781099E-01
                   5.7500     8.083054E-02           5.454715E-01
                   6.0000     7.638651E-02           5.154817E-01
                   6.2500     7.229401E-02           4.878642E-01
                   6.5000     6.851726E-02           4.623774E-01
                   6.7500     6.502484E-02           4.388094E-01
                   7.0000     6.178912E-02           4.169737E-01
                   7.2500     5.878574E-02           3.967059E-01
                   7.5000     5.599314E-02           3.778604E-01
                   7.7500     5.339217E-02           3.603082E-01
                   8.0000     5.096583E-02           3.439345E-01
                   8.2500     4.869893E-02           3.286367E-01
                   8.5000     4.657790E-02           3.143233E-01
                   8.7500     4.459058E-02           3.009122E-01
                   9.0000     4.272603E-02           2.883295E-01
                   9.2500     4.097444E-02           2.765092E-01
                   9.5000     3.932692E-02           2.653912E-01
                   9.7500     3.777544E-02           2.549213E-01
                  10.0000     3.631272E-02           2.450504E-01
                  10.2500     3.493221E-02           2.357342E-01
                  10.5000     3.362787E-02           2.269321E-01
                  10.7500     3.239425E-02           2.186072E-01
                  11.0000     3.122637E-02           2.107260E-01
                  11.2500     3.011968E-02           2.032577E-01
                  11.5000     2.907001E-02           1.961741E-01
                  11.7500     2.807354E-02           1.894496E-01
                  12.0000     2.712675E-02           1.830604E-01
                  12.2500     2.622644E-02           1.769848E-01
                  12.5000     2.536963E-02           1.712028E-01
                  12.7500     2.455359E-02           1.656958E-01
                  13.0000     2.377578E-02           1.604469E-01
                  13.2500     2.303388E-02           1.554404E-01
                  13.5000     2.232574E-02           1.506616E-01
                  13.7500     2.164935E-02           1.460970E-01
                  14.0000     2.100284E-02           1.417342E-01
                  14.2500     2.038451E-02           1.375615E-01
                  14.5000     1.979276E-02           1.335682E-01
                  14.7500     1.922609E-02           1.297441E-01
                  15.0000     1.868312E-02           1.260800E-01
                  15.2500     1.816256E-02           1.225670E-01
                  15.5000     1.766320E-02           1.191972E-01
                  15.7500     1.718391E-02           1.159628E-01
                  16.0000     1.672364E-02           1.128567E-01
                  16.2500     1.628141E-02           1.098724E-01
                  16.5000     1.585630E-02           1.070036E-01
                  16.7500     1.544743E-02           1.042444E-01
                  17.0000     1.505400E-02           1.015894E-01
                  17.2500     1.467525E-02           9.903350E-02
                  17.5000     1.431046E-02           9.657178E-02
                  17.7500     1.395896E-02           9.419975E-02
                  18.0000     1.362012E-02           9.191312E-02
                  18.2500     1.329334E-02           8.970790E-02
                  18.5000     1.297806E-02           8.758029E-02
                  18.7500     1.267375E-02           8.552670E-02
                  19.0000     1.237992E-02           8.354382E-02
                  19.2500     1.209608E-02           8.162839E-02
                  19.5000     1.182180E-02           7.977744E-02
                  19.7500     1.155666E-02           7.798820E-02
                  20.0000     1.130025E-02           7.625788E-02
                  20.2500     1.105221E-02           7.458402E-02
                  20.5000     1.081217E-02           7.296414E-02
                  20.7500     1.057979E-02           7.139599E-02
                  21.0000     1.035476E-02           6.987742E-02
                  21.2500     1.013678E-02           6.840635E-02
                  21.5000     9.925539E-03           6.698086E-02
                  21.7500     9.720782E-03           6.559909E-02
                  22.0000     9.522244E-03           6.425928E-02
                  22.2500     9.329676E-03           6.295977E-02
                  22.5000     9.142844E-03           6.169897E-02
                  22.7500     8.961524E-03           6.047536E-02
                  23.0000     8.785503E-03           5.928751E-02
                  23.2500     8.614578E-03           5.813406E-02
                  23.5000     8.448555E-03           5.701368E-02
                  23.7500     8.287251E-03           5.592514E-02
                  24.0000     8.130489E-03           5.486726E-02
                  24.2500     7.978101E-03           5.383890E-02
                  24.5000     7.829928E-03           5.283897E-02
                  24.7500     7.685811E-03           5.186643E-02
                  25.0000     7.545613E-03           5.092032E-02
                  25.2500     7.409194E-03           4.999972E-02
                  25.5000     7.276420E-03           4.910371E-02
                  25.7500     7.147159E-03           4.823142E-02
                  26.0000     7.021288E-03           4.738200E-02
                  26.2500     6.898692E-03           4.655468E-02
                  26.5000     6.779262E-03           4.574873E-02
                  26.7500     6.662889E-03           4.496340E-02
                  27.0000     6.549469E-03           4.419801E-02
                  27.2500     6.438904E-03           4.345188E-02
                  27.5000     6.331098E-03           4.272437E-02
                  27.7500     6.225965E-03           4.201489E-02
                  28.0000     6.123414E-03           4.132285E-02
                  28.2500     6.023364E-03           4.064768E-02
                  28.5000     5.925734E-03           3.998884E-02
                  28.7500     5.830446E-03           3.934580E-02
                  29.0000     5.737428E-03           3.871808E-02
                  29.2500     5.646606E-03           3.810519E-02
                  29.5000     5.557916E-03           3.750667E-02
                  29.7500     5.471289E-03           3.692209E-02
                  30.0000     5.386662E-03           3.635100E-02
                  30.2500     5.303976E-03           3.579300E-02
                  30.5000     5.223171E-03           3.524771E-02
                  30.7500     5.144192E-03           3.471473E-02
                  31.0000     5.066983E-03           3.419370E-02
                  31.2500     4.991493E-03           3.368426E-02
                  31.5000     4.917672E-03           3.318609E-02
                  31.7500     4.845469E-03           3.269885E-02
                  32.0000     4.774839E-03           3.222221E-02
                  32.2500     4.705739E-03           3.175590E-02
                  32.5000     4.638121E-03           3.129959E-02
                  32.7500     4.571948E-03           3.085303E-02
                  33.0000     4.507175E-03           3.041593E-02
                  33.2500     4.443766E-03           2.998802E-02
                  33.5000     4.381681E-03           2.956905E-02
                  33.7500     4.320884E-03           2.915877E-02
                  34.0000     4.261342E-03           2.875696E-02
                  34.2500     4.203018E-03           2.836337E-02
                  34.5000     4.145882E-03           2.797780E-02
                  34.7500     4.089898E-03           2.760000E-02
                  35.0000     4.035039E-03           2.722980E-02
                  35.2500     3.981275E-03           2.686697E-02
                  35.5000     3.928574E-03           2.651133E-02
                  35.7500     3.876912E-03           2.616270E-02
                  36.0000     3.826261E-03           2.582089E-02
                  36.2500     3.776593E-03           2.548571E-02
                  36.5000     3.727885E-03           2.515702E-02
                  36.7500     3.680112E-03           2.483463E-02
                  37.0000     3.633250E-03           2.451838E-02
                  37.2500     3.587275E-03           2.420813E-02
                  37.5000     3.542167E-03           2.390373E-02
                  37.7500     3.497904E-03           2.360502E-02
                  38.0000     3.454463E-03           2.331187E-02
                  38.2500     3.411827E-03           2.302415E-02
                  38.5000     3.369974E-03           2.274171E-02
                  38.7500     3.328886E-03           2.246443E-02
                  39.0000     3.288544E-03           2.219219E-02
                  39.2500     3.248930E-03           2.192487E-02
                  39.5000     3.210028E-03           2.166234E-02
                  39.7500     3.171820E-03           2.140450E-02
                  40.0000     3.134289E-03           2.115123E-02
                  40.2500     3.097419E-03           2.090242E-02
                  40.5000     3.061198E-03           2.065799E-02
                  40.7500     3.025608E-03           2.041781E-02
                  41.0000     2.990634E-03           2.018180E-02
                  41.2500     2.956264E-03           1.994986E-02
                  41.5000     2.922483E-03           1.972189E-02
                  41.7500     2.889278E-03           1.949781E-02
                  42.0000     2.856635E-03           1.927753E-02
                  42.2500     2.824542E-03           1.906096E-02
                  42.5000     2.792987E-03           1.884801E-02
                  42.7500     2.761960E-03           1.863863E-02
                  43.0000     2.731447E-03           1.843272E-02
                  43.2500     2.701436E-03           1.823019E-02
                  43.5000     2.671917E-03           1.803099E-02
                  43.7500     2.642880E-03           1.783504E-02
                  44.0000     2.614315E-03           1.764227E-02
                  44.2500     2.586210E-03           1.745261E-02
                  44.5000     2.558557E-03           1.726600E-02
                  44.7500     2.531346E-03           1.708237E-02
                  45.0000     2.504566E-03           1.690165E-02
                  45.2500     2.478210E-03           1.672379E-02
                  45.5000     2.452268E-03           1.654872E-02
                  45.7500     2.426732E-03           1.637640E-02
                  46.0000     2.401593E-03           1.620675E-02
                  46.2500     2.376844E-03           1.603974E-02
                  46.5000     2.352476E-03           1.587529E-02
                  46.7500     2.328480E-03           1.571336E-02
                  47.0000     2.304852E-03           1.555391E-02
                  47.2500     2.281581E-03           1.539687E-02
                  47.5000     2.258662E-03           1.524221E-02
                  47.7500     2.236086E-03           1.508986E-02
                  48.0000     2.213849E-03           1.493979E-02
                  48.2500     2.191942E-03           1.479196E-02
                  48.5000     2.170360E-03           1.464631E-02
                  48.7500     2.149095E-03           1.450281E-02
                  49.0000     2.128142E-03           1.436142E-02
                  49.2500     2.107495E-03           1.422208E-02
                  49.5000     2.087147E-03           1.408477E-02
                  49.7500     2.067094E-03           1.394944E-02
                  50.0000     2.047327E-03           1.381605E-02
atomic/examples/vdw-in-tfvw/reference/ne.sla-pz.freq-pol.dat0000644000077300007730000003572212341332535024625 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     4.173146E-01           2.816178E+00
                   0.1000     4.162299E-01           2.808858E+00
                   0.2000     4.130299E-01           2.787264E+00
                   0.3000     4.078685E-01           2.752433E+00
                   0.4000     4.009776E-01           2.705931E+00
                   0.5000     3.926374E-01           2.649648E+00
                   0.6000     3.831466E-01           2.585601E+00
                   0.7000     3.727972E-01           2.515760E+00
                   0.8000     3.618565E-01           2.441928E+00
                   0.9000     3.505573E-01           2.365678E+00
                   1.0000     3.390943E-01           2.288322E+00
                   1.1000     3.276245E-01           2.210920E+00
                   1.2000     3.162706E-01           2.134300E+00
                   1.3000     3.051253E-01           2.059088E+00
                   1.4000     2.942568E-01           1.985744E+00
                   1.5000     2.837127E-01           1.914588E+00
                   1.6000     2.735246E-01           1.845835E+00
                   1.7000     2.637112E-01           1.779611E+00
                   1.8000     2.542819E-01           1.715979E+00
                   1.9000     2.452385E-01           1.654952E+00
                   2.0000     2.365775E-01           1.596504E+00
                   2.1000     2.282914E-01           1.540586E+00
                   2.2000     2.203698E-01           1.487129E+00
                   2.3000     2.128006E-01           1.436050E+00
                   2.4000     2.055705E-01           1.387258E+00
                   2.5000     1.986652E-01           1.340659E+00
                   2.6000     1.920705E-01           1.296156E+00
                   2.7000     1.857718E-01           1.253650E+00
                   2.8000     1.797549E-01           1.213046E+00
                   2.9000     1.740060E-01           1.174251E+00
                   3.0000     1.685116E-01           1.137172E+00
                   3.1000     1.632586E-01           1.101724E+00
                   3.2000     1.582347E-01           1.067821E+00
                   3.3000     1.534281E-01           1.035384E+00
                   3.4000     1.488274E-01           1.004337E+00
                   3.5000     1.444220E-01           9.746083E-01
                   3.6000     1.402018E-01           9.461287E-01
                   3.7000     1.361571E-01           9.188340E-01
                   3.8000     1.322790E-01           8.926631E-01
                   3.9000     1.285589E-01           8.675583E-01
                   4.0000     1.249887E-01           8.434654E-01
                   4.1000     1.215608E-01           8.203330E-01
                   4.2000     1.182681E-01           7.981127E-01
                   4.3000     1.151038E-01           7.767591E-01
                   4.4000     1.120616E-01           7.562292E-01
                   4.5000     1.091355E-01           7.364825E-01
                   4.6000     1.063197E-01           7.174809E-01
                   4.7000     1.036090E-01           6.991883E-01
                   4.8000     1.009984E-01           6.815709E-01
                   4.9000     9.848306E-02           6.645966E-01
                   5.0000     9.605855E-02           6.482352E-01
                   5.2500     9.036746E-02           6.098298E-01
                   5.5000     8.515831E-02           5.746768E-01
                   5.7500     8.037905E-02           5.424247E-01
                   6.0000     7.598429E-02           5.127674E-01
                   6.2500     7.193443E-02           4.854376E-01
                   6.5000     6.819469E-02           4.602005E-01
                   6.7500     6.473455E-02           4.368504E-01
                   7.0000     6.152712E-02           4.152056E-01
                   7.2500     5.854861E-02           3.951056E-01
                   7.5000     5.577794E-02           3.764082E-01
                   7.7500     5.319640E-02           3.589871E-01
                   8.0000     5.078732E-02           3.427298E-01
                   8.2500     4.853579E-02           3.275357E-01
                   8.5000     4.642850E-02           3.133150E-01
                   8.7500     4.445348E-02           2.999870E-01
                   9.0000     4.259999E-02           2.874790E-01
                   9.2500     4.085835E-02           2.757258E-01
                   9.5000     3.921980E-02           2.646684E-01
                   9.7500     3.767644E-02           2.542532E-01
                  10.0000     3.622111E-02           2.444321E-01
                  10.2500     3.484726E-02           2.351610E-01
                  10.5000     3.354901E-02           2.263999E-01
                  10.7500     3.232094E-02           2.181125E-01
                  11.0000     3.115813E-02           2.102655E-01
                  11.2500     3.005609E-02           2.028285E-01
                  11.5000     2.901067E-02           1.957737E-01
                  11.7500     2.801810E-02           1.890755E-01
                  12.0000     2.707491E-02           1.827106E-01
                  12.2500     2.617791E-02           1.766573E-01
                  12.5000     2.532415E-02           1.708958E-01
                  12.7500     2.451091E-02           1.654079E-01
                  13.0000     2.373571E-02           1.601765E-01
                  13.2500     2.299622E-02           1.551862E-01
                  13.5000     2.229031E-02           1.504225E-01
                  13.7500     2.161598E-02           1.458719E-01
                  14.0000     2.097140E-02           1.415220E-01
                  14.2500     2.035486E-02           1.373614E-01
                  14.5000     1.976477E-02           1.333793E-01
                  14.7500     1.919965E-02           1.295657E-01
                  15.0000     1.865813E-02           1.259113E-01
                  15.2500     1.813891E-02           1.224074E-01
                  15.5000     1.764081E-02           1.190461E-01
                  15.7500     1.716271E-02           1.158197E-01
                  16.0000     1.670355E-02           1.127211E-01
                  16.2500     1.626235E-02           1.097438E-01
                  16.5000     1.583820E-02           1.068815E-01
                  16.7500     1.543025E-02           1.041285E-01
                  17.0000     1.503768E-02           1.014793E-01
                  17.2500     1.465974E-02           9.892880E-02
                  17.5000     1.429570E-02           9.647220E-02
                  17.7500     1.394492E-02           9.410497E-02
                  18.0000     1.360675E-02           9.182289E-02
                  18.2500     1.328060E-02           8.962194E-02
                  18.5000     1.296592E-02           8.749836E-02
                  18.7500     1.266218E-02           8.544859E-02
                  19.0000     1.236887E-02           8.346929E-02
                  19.2500     1.208554E-02           8.155727E-02
                  19.5000     1.181174E-02           7.970956E-02
                  19.7500     1.154705E-02           7.792332E-02
                  20.0000     1.129107E-02           7.619589E-02
                  20.2500     1.104342E-02           7.452472E-02
                  20.5000     1.080376E-02           7.290742E-02
                  20.7500     1.057175E-02           7.134170E-02
                  21.0000     1.034705E-02           6.982538E-02
                  21.2500     1.012940E-02           6.835656E-02
                  21.5000     9.918472E-03           6.693316E-02
                  21.7500     9.714009E-03           6.555338E-02
                  22.0000     9.515749E-03           6.421545E-02
                  22.2500     9.323453E-03           6.291778E-02
                  22.5000     9.136875E-03           6.165869E-02
                  22.7500     8.955797E-03           6.043672E-02
                  23.0000     8.780007E-03           5.925043E-02
                  23.2500     8.609302E-03           5.809845E-02
                  23.5000     8.443488E-03           5.697948E-02
                  23.7500     8.282382E-03           5.589229E-02
                  24.0000     8.125811E-03           5.483569E-02
                  24.2500     7.973605E-03           5.380855E-02
                  24.5000     7.825605E-03           5.280980E-02
                  24.7500     7.681659E-03           5.183840E-02
                  25.0000     7.541620E-03           5.089338E-02
                  25.2500     7.405351E-03           4.997379E-02
                  25.5000     7.272718E-03           4.907873E-02
                  25.7500     7.143593E-03           4.820735E-02
                  26.0000     7.017855E-03           4.735883E-02
                  26.2500     6.895386E-03           4.653237E-02
                  26.5000     6.776076E-03           4.572723E-02
                  26.7500     6.659818E-03           4.494268E-02
                  27.0000     6.546509E-03           4.417803E-02
                  27.2500     6.436048E-03           4.343261E-02
                  27.5000     6.328344E-03           4.270578E-02
                  27.7500     6.223308E-03           4.199697E-02
                  28.0000     6.120853E-03           4.130556E-02
                  28.2500     6.020892E-03           4.063100E-02
                  28.5000     5.923345E-03           3.997271E-02
                  28.7500     5.828143E-03           3.933026E-02
                  29.0000     5.735204E-03           3.870307E-02
                  29.2500     5.644460E-03           3.809070E-02
                  29.5000     5.555840E-03           3.749267E-02
                  29.7500     5.469285E-03           3.690856E-02
                  30.0000     5.384726E-03           3.633793E-02
                  30.2500     5.302106E-03           3.578039E-02
                  30.5000     5.221365E-03           3.523552E-02
                  30.7500     5.142446E-03           3.470295E-02
                  31.0000     5.065295E-03           3.418231E-02
                  31.2500     4.989862E-03           3.367326E-02
                  31.5000     4.916094E-03           3.317544E-02
                  31.7500     4.843943E-03           3.268855E-02
                  32.0000     4.773365E-03           3.221226E-02
                  32.2500     4.704312E-03           3.174627E-02
                  32.5000     4.636741E-03           3.129028E-02
                  32.7500     4.570612E-03           3.084402E-02
                  33.0000     4.505883E-03           3.040720E-02
                  33.2500     4.442514E-03           2.997957E-02
                  33.5000     4.380470E-03           2.956087E-02
                  33.7500     4.319712E-03           2.915086E-02
                  34.0000     4.260206E-03           2.874930E-02
                  34.2500     4.201919E-03           2.835595E-02
                  34.5000     4.144816E-03           2.797060E-02
                  34.7500     4.088866E-03           2.759304E-02
                  35.0000     4.034039E-03           2.722305E-02
                  35.2500     3.980303E-03           2.686041E-02
                  35.5000     3.927634E-03           2.650499E-02
                  35.7500     3.876000E-03           2.615655E-02
                  36.0000     3.825378E-03           2.581493E-02
                  36.2500     3.775737E-03           2.547994E-02
                  36.5000     3.727056E-03           2.515142E-02
                  36.7500     3.679307E-03           2.482920E-02
                  37.0000     3.632470E-03           2.451312E-02
                  37.2500     3.586519E-03           2.420303E-02
                  37.5000     3.541435E-03           2.389879E-02
                  37.7500     3.497194E-03           2.360023E-02
                  38.0000     3.453774E-03           2.330723E-02
                  38.2500     3.411158E-03           2.301963E-02
                  38.5000     3.369326E-03           2.273734E-02
                  38.7500     3.328257E-03           2.246019E-02
                  39.0000     3.287934E-03           2.218808E-02
                  39.2500     3.248338E-03           2.192087E-02
                  39.5000     3.209454E-03           2.165847E-02
                  39.7500     3.171261E-03           2.140073E-02
                  40.0000     3.133750E-03           2.114759E-02
                  40.2500     3.096897E-03           2.089890E-02
                  40.5000     3.060690E-03           2.065456E-02
                  40.7500     3.025116E-03           2.041449E-02
                  41.0000     2.990157E-03           2.017858E-02
                  41.2500     2.955800E-03           1.994673E-02
                  41.5000     2.922033E-03           1.971885E-02
                  41.7500     2.888841E-03           1.949486E-02
                  42.0000     2.856211E-03           1.927467E-02
                  42.2500     2.824131E-03           1.905818E-02
                  42.5000     2.792589E-03           1.884533E-02
                  42.7500     2.761572E-03           1.863601E-02
                  43.0000     2.731070E-03           1.843017E-02
                  43.2500     2.701070E-03           1.822773E-02
                  43.5000     2.671563E-03           1.802860E-02
                  43.7500     2.642536E-03           1.783272E-02
                  44.0000     2.613981E-03           1.764002E-02
                  44.2500     2.585884E-03           1.745041E-02
                  44.5000     2.558241E-03           1.726387E-02
                  44.7500     2.531039E-03           1.708029E-02
                  45.0000     2.504268E-03           1.689964E-02
                  45.2500     2.477921E-03           1.672184E-02
                  45.5000     2.451987E-03           1.654683E-02
                  45.7500     2.426459E-03           1.637456E-02
                  46.0000     2.401328E-03           1.620496E-02
                  46.2500     2.376586E-03           1.603800E-02
                  46.5000     2.352225E-03           1.587360E-02
                  46.7500     2.328238E-03           1.571173E-02
                  47.0000     2.304615E-03           1.555231E-02
                  47.2500     2.281352E-03           1.539533E-02
                  47.5000     2.258439E-03           1.524071E-02
                  47.7500     2.235872E-03           1.508841E-02
                  48.0000     2.213640E-03           1.493839E-02
                  48.2500     2.191740E-03           1.479059E-02
                  48.5000     2.170163E-03           1.464499E-02
                  48.7500     2.148904E-03           1.450152E-02
                  49.0000     2.127957E-03           1.436017E-02
                  49.2500     2.107315E-03           1.422087E-02
                  49.5000     2.086972E-03           1.408359E-02
                  49.7500     2.066924E-03           1.394830E-02
                  50.0000     2.047163E-03           1.381494E-02
atomic/examples/vdw-in-tfvw/reference/ar.sla-gl.freq-pol.dat0000644000077300007730000003572212341332535024576 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     1.496783E+00           1.010080E+01
                   0.1000     1.488806E+00           1.004696E+01
                   0.2000     1.465590E+00           9.890291E+00
                   0.3000     1.429104E+00           9.644075E+00
                   0.4000     1.382111E+00           9.326946E+00
                   0.5000     1.327628E+00           8.959276E+00
                   0.6000     1.268496E+00           8.560235E+00
                   0.7000     1.207120E+00           8.146052E+00
                   0.8000     1.145379E+00           7.729403E+00
                   0.9000     1.084643E+00           7.319532E+00
                   1.0000     1.025847E+00           6.922757E+00
                   1.1000     9.695853E-01           6.543086E+00
                   1.2000     9.161962E-01           6.182798E+00
                   1.3000     8.658335E-01           5.842934E+00
                   1.4000     8.185245E-01           5.523677E+00
                   1.5000     7.742123E-01           5.224644E+00
                   1.6000     7.327863E-01           4.945087E+00
                   1.7000     6.941040E-01           4.684046E+00
                   1.8000     6.580066E-01           4.440449E+00
                   1.9000     6.243284E-01           4.213177E+00
                   2.0000     5.929042E-01           4.001116E+00
                   2.1000     5.635732E-01           3.803181E+00
                   2.2000     5.361821E-01           3.618336E+00
                   2.3000     5.105860E-01           3.445605E+00
                   2.4000     4.866496E-01           3.284074E+00
                   2.5000     4.642470E-01           3.132894E+00
                   2.6000     4.432620E-01           2.991281E+00
                   2.7000     4.235873E-01           2.858509E+00
                   2.8000     4.051240E-01           2.733912E+00
                   2.9000     3.877816E-01           2.616880E+00
                   3.0000     3.714767E-01           2.506849E+00
                   3.1000     3.561331E-01           2.403306E+00
                   3.2000     3.416807E-01           2.305776E+00
                   3.3000     3.280553E-01           2.213827E+00
                   3.4000     3.151979E-01           2.127061E+00
                   3.5000     3.030545E-01           2.045113E+00
                   3.6000     2.915753E-01           1.967648E+00
                   3.7000     2.807148E-01           1.894358E+00
                   3.8000     2.704310E-01           1.824959E+00
                   3.9000     2.606852E-01           1.759191E+00
                   4.0000     2.514418E-01           1.696813E+00
                   4.1000     2.426680E-01           1.637605E+00
                   4.2000     2.343337E-01           1.581362E+00
                   4.3000     2.264107E-01           1.527895E+00
                   4.4000     2.188734E-01           1.477031E+00
                   4.5000     2.116977E-01           1.428607E+00
                   4.6000     2.048615E-01           1.382474E+00
                   4.7000     1.983444E-01           1.338494E+00
                   4.8000     1.921273E-01           1.296539E+00
                   4.9000     1.861925E-01           1.256489E+00
                   5.0000     1.805236E-01           1.218234E+00
                   5.2500     1.674171E-01           1.129786E+00
                   5.5000     1.556685E-01           1.050503E+00
                   5.7500     1.451001E-01           9.791843E-01
                   6.0000     1.355619E-01           9.148169E-01
                   6.2500     1.269264E-01           8.565416E-01
                   6.5000     1.190850E-01           8.036256E-01
                   6.7500     1.119449E-01           7.554413E-01
                   7.0000     1.054259E-01           7.114493E-01
                   7.2500     9.945912E-02           6.711834E-01
                   7.5000     9.398468E-02           6.342401E-01
                   7.7500     8.895053E-02           6.002679E-01
                   8.0000     8.431122E-02           5.689603E-01
                   8.2500     8.002696E-02           5.400487E-01
                   8.5000     7.606285E-02           5.132976E-01
                   8.7500     7.238804E-02           4.884987E-01
                   9.0000     6.897529E-02           4.654683E-01
                   9.2500     6.580047E-02           4.440436E-01
                   9.5000     6.284215E-02           4.240799E-01
                   9.7500     6.008122E-02           4.054482E-01
                  10.0000     5.750062E-02           3.880334E-01
                  10.2500     5.508507E-02           3.717325E-01
                  10.5000     5.282088E-02           3.564529E-01
                  10.7500     5.069570E-02           3.421116E-01
                  11.0000     4.869845E-02           3.286334E-01
                  11.2500     4.681909E-02           3.159509E-01
                  11.5000     4.504856E-02           3.040028E-01
                  11.7500     4.337863E-02           2.927335E-01
                  12.0000     4.180184E-02           2.820928E-01
                  12.2500     4.031141E-02           2.720349E-01
                  12.5000     3.890113E-02           2.625178E-01
                  12.7500     3.756538E-02           2.535037E-01
                  13.0000     3.629899E-02           2.449578E-01
                  13.2500     3.509725E-02           2.368480E-01
                  13.5000     3.395580E-02           2.291451E-01
                  13.7500     3.287069E-02           2.218224E-01
                  14.0000     3.183825E-02           2.148552E-01
                  14.2500     3.085513E-02           2.082207E-01
                  14.5000     2.991821E-02           2.018981E-01
                  14.7500     2.902465E-02           1.958680E-01
                  15.0000     2.817179E-02           1.901126E-01
                  15.2500     2.735718E-02           1.846154E-01
                  15.5000     2.657857E-02           1.793611E-01
                  15.7500     2.583384E-02           1.743354E-01
                  16.0000     2.512106E-02           1.695253E-01
                  16.2500     2.443839E-02           1.649184E-01
                  16.5000     2.378417E-02           1.605035E-01
                  16.7500     2.315681E-02           1.562699E-01
                  17.0000     2.255485E-02           1.522077E-01
                  17.2500     2.197694E-02           1.483078E-01
                  17.5000     2.142179E-02           1.445614E-01
                  17.7500     2.088822E-02           1.409607E-01
                  18.0000     2.037510E-02           1.374980E-01
                  18.2500     1.988139E-02           1.341663E-01
                  18.5000     1.940612E-02           1.309590E-01
                  18.7500     1.894837E-02           1.278699E-01
                  19.0000     1.850728E-02           1.248933E-01
                  19.2500     1.808203E-02           1.220236E-01
                  19.5000     1.767187E-02           1.192557E-01
                  19.7500     1.727609E-02           1.165848E-01
                  20.0000     1.689401E-02           1.140064E-01
                  20.2500     1.652499E-02           1.115162E-01
                  20.5000     1.616844E-02           1.091101E-01
                  20.7500     1.582380E-02           1.067843E-01
                  21.0000     1.549053E-02           1.045352E-01
                  21.2500     1.516812E-02           1.023596E-01
                  21.5000     1.485611E-02           1.002540E-01
                  21.7500     1.455405E-02           9.821557E-02
                  22.0000     1.426150E-02           9.624137E-02
                  22.2500     1.397807E-02           9.432869E-02
                  22.5000     1.370337E-02           9.247493E-02
                  22.7500     1.343705E-02           9.067770E-02
                  23.0000     1.317875E-02           8.893463E-02
                  23.2500     1.292816E-02           8.724357E-02
                  23.5000     1.268497E-02           8.560240E-02
                  23.7500     1.244887E-02           8.400916E-02
                  24.0000     1.221960E-02           8.246193E-02
                  24.2500     1.199688E-02           8.095896E-02
                  24.5000     1.178046E-02           7.949851E-02
                  24.7500     1.157011E-02           7.807897E-02
                  25.0000     1.136559E-02           7.669881E-02
                  25.2500     1.116668E-02           7.535652E-02
                  25.5000     1.097318E-02           7.405072E-02
                  25.7500     1.078489E-02           7.278006E-02
                  26.0000     1.060162E-02           7.154328E-02
                  26.2500     1.042318E-02           7.033913E-02
                  26.5000     1.024941E-02           6.916647E-02
                  26.7500     1.008014E-02           6.802418E-02
                  27.0000     9.915215E-03           6.691118E-02
                  27.2500     9.754477E-03           6.582647E-02
                  27.5000     9.597786E-03           6.476907E-02
                  27.7500     9.445006E-03           6.373806E-02
                  28.0000     9.296002E-03           6.273253E-02
                  28.2500     9.150647E-03           6.175163E-02
                  28.5000     9.008822E-03           6.079454E-02
                  28.7500     8.870411E-03           5.986050E-02
                  29.0000     8.735300E-03           5.894872E-02
                  29.2500     8.603382E-03           5.805850E-02
                  29.5000     8.474560E-03           5.718917E-02
                  29.7500     8.348730E-03           5.634002E-02
                  30.0000     8.225801E-03           5.551045E-02
                  30.2500     8.105679E-03           5.469983E-02
                  30.5000     7.988278E-03           5.390757E-02
                  30.7500     7.873514E-03           5.313311E-02
                  31.0000     7.761308E-03           5.237590E-02
                  31.2500     7.651582E-03           5.163543E-02
                  31.5000     7.544261E-03           5.091120E-02
                  31.7500     7.439273E-03           5.020270E-02
                  32.0000     7.336549E-03           4.950949E-02
                  32.2500     7.236024E-03           4.883111E-02
                  32.5000     7.137632E-03           4.816713E-02
                  32.7500     7.041312E-03           4.751713E-02
                  33.0000     6.947005E-03           4.688072E-02
                  33.2500     6.854656E-03           4.625751E-02
                  33.5000     6.764205E-03           4.564712E-02
                  33.7500     6.675602E-03           4.504919E-02
                  34.0000     6.588794E-03           4.446339E-02
                  34.2500     6.503733E-03           4.388937E-02
                  34.5000     6.420372E-03           4.332682E-02
                  34.7500     6.338662E-03           4.277541E-02
                  35.0000     6.258560E-03           4.223485E-02
                  35.2500     6.180022E-03           4.170486E-02
                  35.5000     6.103007E-03           4.118513E-02
                  35.7500     6.027475E-03           4.067542E-02
                  36.0000     5.953387E-03           4.017544E-02
                  36.2500     5.880705E-03           3.968496E-02
                  36.5000     5.809393E-03           3.920373E-02
                  36.7500     5.739416E-03           3.873150E-02
                  37.0000     5.670738E-03           3.826803E-02
                  37.2500     5.603329E-03           3.781314E-02
                  37.5000     5.537155E-03           3.736658E-02
                  37.7500     5.472188E-03           3.692816E-02
                  38.0000     5.408395E-03           3.649766E-02
                  38.2500     5.345748E-03           3.607490E-02
                  38.5000     5.284220E-03           3.565968E-02
                  38.7500     5.223782E-03           3.525183E-02
                  39.0000     5.164408E-03           3.485115E-02
                  39.2500     5.106072E-03           3.445748E-02
                  39.5000     5.048754E-03           3.407068E-02
                  39.7500     4.992421E-03           3.369053E-02
                  40.0000     4.937059E-03           3.331693E-02
                  40.2500     4.882639E-03           3.294968E-02
                  40.5000     4.829143E-03           3.258867E-02
                  40.7500     4.776547E-03           3.223374E-02
                  41.0000     4.724831E-03           3.188474E-02
                  41.2500     4.673976E-03           3.154155E-02
                  41.5000     4.623961E-03           3.120403E-02
                  41.7500     4.574768E-03           3.087206E-02
                  42.0000     4.526378E-03           3.054552E-02
                  42.2500     4.478774E-03           3.022427E-02
                  42.5000     4.431939E-03           2.990821E-02
                  42.7500     4.385854E-03           2.959721E-02
                  43.0000     4.340505E-03           2.929118E-02
                  43.2500     4.295874E-03           2.898999E-02
                  43.5000     4.251946E-03           2.869356E-02
                  43.7500     4.208707E-03           2.840176E-02
                  44.0000     4.166142E-03           2.811452E-02
                  44.2500     4.124236E-03           2.783172E-02
                  44.5000     4.082975E-03           2.755328E-02
                  44.7500     4.042346E-03           2.727910E-02
                  45.0000     4.002336E-03           2.700910E-02
                  45.2500     3.962932E-03           2.674319E-02
                  45.5000     3.924121E-03           2.648128E-02
                  45.7500     3.885892E-03           2.622330E-02
                  46.0000     3.848230E-03           2.596915E-02
                  46.2500     3.811129E-03           2.571878E-02
                  46.5000     3.774571E-03           2.547207E-02
                  46.7500     3.738553E-03           2.522901E-02
                  47.0000     3.703058E-03           2.498947E-02
                  47.2500     3.668078E-03           2.475342E-02
                  47.5000     3.633601E-03           2.452076E-02
                  47.7500     3.599621E-03           2.429145E-02
                  48.0000     3.566124E-03           2.406540E-02
                  48.2500     3.533103E-03           2.384256E-02
                  48.5000     3.500549E-03           2.362288E-02
                  48.7500     3.468453E-03           2.340628E-02
                  49.0000     3.436804E-03           2.319270E-02
                  49.2500     3.405596E-03           2.298210E-02
                  49.5000     3.374819E-03           2.277441E-02
                  49.7500     3.344466E-03           2.256958E-02
                  50.0000     3.314527E-03           2.236754E-02
atomic/examples/vdw-in-tfvw/reference/ar.sla-pz.out0000644000077300007730000000550012341332535023127 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:31: 8 
     --------------------------- All-electron run ----------------------------

     Ar                                                                         

     atomic number is 18.00
     dft =SLA PZ   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1161 r(mesh) = 100.44680 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -227.6025      -113.8013     -3096.6902
     2 0     2S 1( 2.00)       -21.5890       -10.7945      -293.7328
     2 1     2P 1( 6.00)       -16.8876        -8.4438      -229.7678
     3 0     3S 1( 2.00)        -1.7665        -0.8833       -24.0345
     3 1     3P 1( 6.00)        -0.7646        -0.3823       -10.4028

     eps = 3.3E-15  iter = 13
 
     Etot =   -1051.875594 Ry,    -525.937797 Ha,  -14311.495653 eV

     Ekin =    1049.932242 Ry,     524.966121 Ha,   14285.055008 eV
     Encl =   -2506.229374 Ry,   -1253.114687 Ha,  -34098.985656 eV
     Eh   =     462.887205 Ry,     231.443602 Ha,    6297.900870 eV
     Exc  =     -58.465667 Ry,     -29.232834 Ha,    -795.465875 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0864   =    0.0100  r(max) =   0.0570
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4179   =    0.2073  r(max) =   0.3403
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.3782   =    0.1778  r(max) =   0.2821
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   1.4144   =    2.3339  r(max) =   1.1731
     s(3P/3P) =  1.000000   =   1.6662   =    3.3564  r(max) =   1.2803

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40704



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.52388 (in angstrom^3)   --->  10.28363  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   62.182956

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  1.110528383311365E-006
  1  1  0  1   2.00000-227.60254    0
  2  2  0  1   2.00000 -21.58896    0
  3  2  1  1   6.00000 -16.88763    0
  4  3  0  1   2.00000  -1.76650    0
  5  3  1  1   6.00000  -0.76459    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.76848 (in angstrom^3)   --->  11.93429  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   69.837611

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/kr.sla-pz.freq-pol.dat0000644000077300007730000003572212341332535024637 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     2.272680E+00           1.533680E+01
                   0.1000     2.256524E+00           1.522778E+01
                   0.2000     2.209992E+00           1.491376E+01
                   0.3000     2.138245E+00           1.442959E+01
                   0.4000     2.048148E+00           1.382159E+01
                   0.5000     1.946669E+00           1.313678E+01
                   0.6000     1.839806E+00           1.241563E+01
                   0.7000     1.732142E+00           1.168907E+01
                   0.8000     1.626860E+00           1.097860E+01
                   0.9000     1.525983E+00           1.029784E+01
                   1.0000     1.430656E+00           9.654547E+00
                   1.1000     1.341418E+00           9.052335E+00
                   1.2000     1.258398E+00           8.492094E+00
                   1.3000     1.181476E+00           7.972997E+00
                   1.4000     1.110378E+00           7.493204E+00
                   1.5000     1.044751E+00           7.050331E+00
                   1.6000     9.842061E-01           6.641752E+00
                   1.7000     9.283467E-01           6.264794E+00
                   1.8000     8.767864E-01           5.916848E+00
                   1.9000     8.291585E-01           5.595439E+00
                   2.0000     7.851206E-01           5.298256E+00
                   2.1000     7.443569E-01           5.023170E+00
                   2.2000     7.065786E-01           4.768229E+00
                   2.3000     6.715227E-01           4.531660E+00
                   2.4000     6.389506E-01           4.311852E+00
                   2.5000     6.086464E-01           4.107349E+00
                   2.6000     5.804149E-01           3.916834E+00
                   2.7000     5.540797E-01           3.739115E+00
                   2.8000     5.294816E-01           3.573119E+00
                   2.9000     5.064765E-01           3.417873E+00
                   3.0000     4.849344E-01           3.272499E+00
                   3.1000     4.647373E-01           3.136203E+00
                   3.2000     4.457787E-01           3.008264E+00
                   3.3000     4.279619E-01           2.888030E+00
                   3.4000     4.111989E-01           2.774908E+00
                   3.5000     3.954101E-01           2.668360E+00
                   3.6000     3.805228E-01           2.567895E+00
                   3.7000     3.664708E-01           2.473068E+00
                   3.8000     3.531939E-01           2.383470E+00
                   3.9000     3.406368E-01           2.298731E+00
                   4.0000     3.287493E-01           2.218510E+00
                   4.1000     3.174850E-01           2.142495E+00
                   4.2000     3.068017E-01           2.070401E+00
                   4.3000     2.966605E-01           2.001964E+00
                   4.4000     2.870257E-01           1.936946E+00
                   4.5000     2.778645E-01           1.875122E+00
                   4.6000     2.691465E-01           1.816290E+00
                   4.7000     2.608437E-01           1.760260E+00
                   4.8000     2.529305E-01           1.706859E+00
                   4.9000     2.453828E-01           1.655925E+00
                   5.0000     2.381788E-01           1.607310E+00
                   5.2500     2.215411E-01           1.495033E+00
                   5.5000     2.066452E-01           1.394511E+00
                   5.7500     1.932566E-01           1.304160E+00
                   6.0000     1.811785E-01           1.222653E+00
                   6.2500     1.702450E-01           1.148870E+00
                   6.5000     1.603156E-01           1.081863E+00
                   6.7500     1.512703E-01           1.020823E+00
                   7.0000     1.430068E-01           9.650579E-01
                   7.2500     1.354369E-01           9.139735E-01
                   7.5000     1.284845E-01           8.670561E-01
                   7.7500     1.220835E-01           8.238602E-01
                   8.0000     1.161766E-01           7.839988E-01
                   8.2500     1.107137E-01           7.471330E-01
                   8.5000     1.056507E-01           7.129663E-01
                   8.7500     1.009491E-01           6.812380E-01
                   9.0000     9.657462E-02           6.517179E-01
                   9.2500     9.249725E-02           6.242024E-01
                   9.5000     8.869016E-02           5.985109E-01
                   9.7500     8.512956E-02           5.744827E-01
                  10.0000     8.179418E-02           5.519745E-01
                  10.2500     7.866504E-02           5.308580E-01
                  10.5000     7.572510E-02           5.110183E-01
                  10.7500     7.295905E-02           4.923520E-01
                  11.0000     7.035310E-02           4.747663E-01
                  11.2500     6.789486E-02           4.581773E-01
                  11.5000     6.557306E-02           4.425089E-01
                  11.7500     6.337748E-02           4.276925E-01
                  12.0000     6.129893E-02           4.136657E-01
                  12.2500     5.932894E-02           4.003715E-01
                  12.5000     5.745987E-02           3.877584E-01
                  12.7500     5.568472E-02           3.757791E-01
                  13.0000     5.399710E-02           3.643905E-01
                  13.2500     5.239115E-02           3.535530E-01
                  13.5000     5.086151E-02           3.432305E-01
                  13.7500     4.940325E-02           3.333896E-01
                  14.0000     4.801183E-02           3.239999E-01
                  14.2500     4.668308E-02           3.150330E-01
                  14.5000     4.541314E-02           3.064631E-01
                  14.7500     4.419847E-02           2.982661E-01
                  15.0000     4.303577E-02           2.904198E-01
                  15.2500     4.192200E-02           2.829037E-01
                  15.5000     4.085435E-02           2.756988E-01
                  15.7500     3.983019E-02           2.687875E-01
                  16.0000     3.884710E-02           2.621532E-01
                  16.2500     3.790281E-02           2.557808E-01
                  16.5000     3.699522E-02           2.496561E-01
                  16.7500     3.612236E-02           2.437658E-01
                  17.0000     3.528242E-02           2.380975E-01
                  17.2500     3.447367E-02           2.326398E-01
                  17.5000     3.369452E-02           2.273819E-01
                  17.7500     3.294348E-02           2.223136E-01
                  18.0000     3.221915E-02           2.174256E-01
                  18.2500     3.152022E-02           2.127090E-01
                  18.5000     3.084546E-02           2.081555E-01
                  18.7500     3.019371E-02           2.037572E-01
                  19.0000     2.956388E-02           1.995070E-01
                  19.2500     2.895497E-02           1.953978E-01
                  19.5000     2.836600E-02           1.914233E-01
                  19.7500     2.779608E-02           1.875772E-01
                  20.0000     2.724434E-02           1.838539E-01
                  20.2500     2.670999E-02           1.802480E-01
                  20.5000     2.619227E-02           1.767542E-01
                  20.7500     2.569046E-02           1.733678E-01
                  21.0000     2.520388E-02           1.700842E-01
                  21.2500     2.473190E-02           1.668991E-01
                  21.5000     2.427390E-02           1.638084E-01
                  21.7500     2.382931E-02           1.608081E-01
                  22.0000     2.339758E-02           1.578947E-01
                  22.2500     2.297821E-02           1.550646E-01
                  22.5000     2.257069E-02           1.523146E-01
                  22.7500     2.217457E-02           1.496414E-01
                  23.0000     2.178940E-02           1.470422E-01
                  23.2500     2.141476E-02           1.445140E-01
                  23.5000     2.105026E-02           1.420542E-01
                  23.7500     2.069551E-02           1.396602E-01
                  24.0000     2.035015E-02           1.373296E-01
                  24.2500     2.001383E-02           1.350600E-01
                  24.5000     1.968623E-02           1.328493E-01
                  24.7500     1.936704E-02           1.306953E-01
                  25.0000     1.905595E-02           1.285959E-01
                  25.2500     1.875268E-02           1.265494E-01
                  25.5000     1.845696E-02           1.245537E-01
                  25.7500     1.816853E-02           1.226073E-01
                  26.0000     1.788713E-02           1.207083E-01
                  26.2500     1.761253E-02           1.188553E-01
                  26.5000     1.734451E-02           1.170466E-01
                  26.7500     1.708284E-02           1.152807E-01
                  27.0000     1.682732E-02           1.135564E-01
                  27.2500     1.657774E-02           1.118722E-01
                  27.5000     1.633392E-02           1.102268E-01
                  27.7500     1.609568E-02           1.086190E-01
                  28.0000     1.586282E-02           1.070476E-01
                  28.2500     1.563520E-02           1.055115E-01
                  28.5000     1.541263E-02           1.040096E-01
                  28.7500     1.519498E-02           1.025408E-01
                  29.0000     1.498209E-02           1.011041E-01
                  29.2500     1.477381E-02           9.969862E-02
                  29.5000     1.457001E-02           9.832330E-02
                  29.7500     1.437055E-02           9.697731E-02
                  30.0000     1.417532E-02           9.565977E-02
                  30.2500     1.398417E-02           9.436986E-02
                  30.5000     1.379700E-02           9.310678E-02
                  30.7500     1.361369E-02           9.186976E-02
                  31.0000     1.343414E-02           9.065806E-02
                  31.2500     1.325823E-02           8.947097E-02
                  31.5000     1.308587E-02           8.830780E-02
                  31.7500     1.291695E-02           8.716788E-02
                  32.0000     1.275138E-02           8.605058E-02
                  32.2500     1.258907E-02           8.495528E-02
                  32.5000     1.242994E-02           8.388139E-02
                  32.7500     1.227389E-02           8.282831E-02
                  33.0000     1.212084E-02           8.179552E-02
                  33.2500     1.197073E-02           8.078246E-02
                  33.5000     1.182345E-02           7.978863E-02
                  33.7500     1.167896E-02           7.881353E-02
                  34.0000     1.153717E-02           7.785666E-02
                  34.2500     1.139801E-02           7.691756E-02
                  34.5000     1.126141E-02           7.599579E-02
                  34.7500     1.112732E-02           7.509088E-02
                  35.0000     1.099567E-02           7.420244E-02
                  35.2500     1.086639E-02           7.333005E-02
                  35.5000     1.073944E-02           7.247331E-02
                  35.7500     1.061474E-02           7.163183E-02
                  36.0000     1.049226E-02           7.080526E-02
                  36.2500     1.037193E-02           6.999322E-02
                  36.5000     1.025370E-02           6.919537E-02
                  36.7500     1.013752E-02           6.841136E-02
                  37.0000     1.002335E-02           6.764089E-02
                  37.2500     9.911126E-03           6.688359E-02
                  37.5000     9.800820E-03           6.613921E-02
                  37.7500     9.692380E-03           6.540743E-02
                  38.0000     9.585764E-03           6.468794E-02
                  38.2500     9.480928E-03           6.398047E-02
                  38.5000     9.377834E-03           6.328476E-02
                  38.7500     9.276441E-03           6.260052E-02
                  39.0000     9.176712E-03           6.192752E-02
                  39.2500     9.078608E-03           6.126549E-02
                  39.5000     8.982097E-03           6.061419E-02
                  39.7500     8.887140E-03           5.997339E-02
                  40.0000     8.793704E-03           5.934285E-02
                  40.2500     8.701756E-03           5.872236E-02
                  40.5000     8.611264E-03           5.811169E-02
                  40.7500     8.522197E-03           5.751063E-02
                  41.0000     8.434523E-03           5.691899E-02
                  41.2500     8.348214E-03           5.633654E-02
                  41.5000     8.263241E-03           5.576311E-02
                  41.7500     8.179576E-03           5.519852E-02
                  42.0000     8.097193E-03           5.464257E-02
                  42.2500     8.016063E-03           5.409507E-02
                  42.5000     7.936160E-03           5.355586E-02
                  42.7500     7.857461E-03           5.302478E-02
                  43.0000     7.779943E-03           5.250166E-02
                  43.2500     7.703576E-03           5.198631E-02
                  43.5000     7.628343E-03           5.147861E-02
                  43.7500     7.554217E-03           5.097838E-02
                  44.0000     7.481178E-03           5.048549E-02
                  44.2500     7.409203E-03           4.999978E-02
                  44.5000     7.338272E-03           4.952112E-02
                  44.7500     7.268368E-03           4.904938E-02
                  45.0000     7.199466E-03           4.858440E-02
                  45.2500     7.131548E-03           4.812607E-02
                  45.5000     7.064595E-03           4.767425E-02
                  45.7500     6.998589E-03           4.722882E-02
                  46.0000     6.933511E-03           4.678965E-02
                  46.2500     6.869345E-03           4.635664E-02
                  46.5000     6.806073E-03           4.592966E-02
                  46.7500     6.743678E-03           4.550859E-02
                  47.0000     6.682144E-03           4.509334E-02
                  47.2500     6.621455E-03           4.468379E-02
                  47.5000     6.561594E-03           4.427983E-02
                  47.7500     6.502548E-03           4.388137E-02
                  48.0000     6.444301E-03           4.348830E-02
                  48.2500     6.386838E-03           4.310052E-02
                  48.5000     6.330145E-03           4.271794E-02
                  48.7500     6.274208E-03           4.234045E-02
                  49.0000     6.219015E-03           4.196799E-02
                  49.2500     6.164552E-03           4.160046E-02
                  49.5000     6.110805E-03           4.123775E-02
                  49.7500     6.057762E-03           4.087980E-02
                  50.0000     6.005410E-03           4.052651E-02
atomic/examples/vdw-in-tfvw/reference/ne.sla-noc.out0000644000077300007730000000457512341332535023270 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:24:47 
     --------------------------- All-electron run ----------------------------

     Ne                                                                         

     atomic number is 10.00
     dft =SLA NOC   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1113 r(mesh) =  99.22747 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -60.4695       -30.2347      -822.7290
     2 0     2S 1( 2.00)        -2.5321        -1.2660       -34.4510
     2 1     2P 1( 6.00)        -0.8861        -0.4431       -12.0562

     eps = 3.6E-15  iter = 13
 
     Etot =    -254.981482 Ry,    -127.490741 Ha,   -3469.199579 eV

     Ekin =     254.981482 Ry,     127.490741 Ha,    3469.199576 eV
     Encl =    -619.041851 Ry,    -309.520925 Ha,   -8422.492930 eV
     Eh   =     130.953067 Ry,      65.476533 Ha,    1781.707129 eV
     Exc  =     -21.874179 Ry,     -10.937090 Ha,    -297.613354 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1590   =    0.0341  r(max) =   0.1038
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   0.9059   =    1.0046  r(max) =   0.6855
     s(2P/2P) =  1.000000   =   0.9898   =    1.3264  r(max) =   0.6203

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40773



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.44332 (in angstrom^3)   --->   2.99169  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.727553

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  7.803076953025910E-008
  1  1  0  1   2.00000 -60.46947    0
  2  2  0  1   2.00000  -2.53210    0
  3  2  1  1   6.00000  -0.88611    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.48143 (in angstrom^3)   --->   3.24887  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.941525

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/compare.dat0000644000077300007730000000060112341332535022704 0ustar  giannozzgiannozz    reference       sla-gl                 sla-noc                slc-pz
                 tfvw   full            tfvw   full            tfvw   full
ne    6.98   7.055224   7.195885    7.727553   7.941525    7.202223   7.358470
ar   66.1   60.860047  68.283379   66.809131  75.263833   62.182956  69.837611
kr  130.7  120.976395 135.576792  133.059174 149.811630  123.648432 138.731792
atomic/examples/vdw-in-tfvw/reference/kr.sla-gl.freq-pol.dat0000644000077300007730000003572212341332535024610 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     2.230732E+00           1.505372E+01
                   0.1000     2.215469E+00           1.495072E+01
                   0.2000     2.171427E+00           1.465351E+01
                   0.3000     2.103291E+00           1.419371E+01
                   0.4000     2.017359E+00           1.361381E+01
                   0.5000     1.920112E+00           1.295756E+01
                   0.6000     1.817220E+00           1.226321E+01
                   0.7000     1.713097E+00           1.156055E+01
                   0.8000     1.610871E+00           1.087070E+01
                   0.9000     1.512576E+00           1.020737E+01
                   1.0000     1.419405E+00           9.578622E+00
                   1.1000     1.331954E+00           8.988474E+00
                   1.2000     1.250414E+00           8.438211E+00
                   1.3000     1.174714E+00           7.927365E+00
                   1.4000     1.104629E+00           7.454406E+00
                   1.5000     1.039843E+00           7.017208E+00
                   1.6000     9.799988E-01           6.613360E+00
                   1.7000     9.247258E-01           6.240359E+00
                   1.8000     8.736582E-01           5.895738E+00
                   1.9000     8.264459E-01           5.577133E+00
                   2.0000     7.827600E-01           5.282327E+00
                   2.1000     7.422958E-01           5.009261E+00
                   2.2000     7.047733E-01           4.756046E+00
                   2.3000     6.699366E-01           4.520956E+00
                   2.4000     6.375532E-01           4.302422E+00
                   2.5000     6.074120E-01           4.099019E+00
                   2.6000     5.793217E-01           3.909456E+00
                   2.7000     5.531093E-01           3.732566E+00
                   2.8000     5.286183E-01           3.567293E+00
                   2.9000     5.057069E-01           3.412679E+00
                   3.0000     4.842469E-01           3.267860E+00
                   3.1000     4.641222E-01           3.132052E+00
                   3.2000     4.452274E-01           3.004543E+00
                   3.3000     4.274668E-01           2.884689E+00
                   3.4000     4.107538E-01           2.771904E+00
                   3.5000     3.950094E-01           2.665655E+00
                   3.6000     3.801615E-01           2.565457E+00
                   3.7000     3.661448E-01           2.470867E+00
                   3.8000     3.528993E-01           2.381482E+00
                   3.9000     3.403704E-01           2.296933E+00
                   4.0000     3.285080E-01           2.216882E+00
                   4.1000     3.172664E-01           2.141020E+00
                   4.2000     3.066035E-01           2.069063E+00
                   4.3000     2.964807E-01           2.000751E+00
                   4.4000     2.868625E-01           1.935844E+00
                   4.5000     2.777162E-01           1.874122E+00
                   4.6000     2.690116E-01           1.815381E+00
                   4.7000     2.607212E-01           1.759434E+00
                   4.8000     2.528190E-01           1.706107E+00
                   4.9000     2.452815E-01           1.655242E+00
                   5.0000     2.380866E-01           1.606688E+00
                   5.2500     2.214683E-01           1.494542E+00
                   5.5000     2.065879E-01           1.394124E+00
                   5.7500     1.932116E-01           1.303856E+00
                   6.0000     1.811433E-01           1.222416E+00
                   6.2500     1.702177E-01           1.148686E+00
                   6.5000     1.602946E-01           1.081721E+00
                   6.7500     1.512545E-01           1.020716E+00
                   7.0000     1.429951E-01           9.649786E-01
                   7.2500     1.354285E-01           9.139167E-01
                   7.5000     1.284787E-01           8.670174E-01
                   7.7500     1.220799E-01           8.238363E-01
                   8.0000     1.161748E-01           7.839863E-01
                   8.2500     1.107133E-01           7.471301E-01
                   8.5000     1.056514E-01           7.129710E-01
                   8.7500     1.009506E-01           6.812486E-01
                   9.0000     9.657689E-02           6.517332E-01
                   9.2500     9.250005E-02           6.242213E-01
                   9.5000     8.869338E-02           5.985326E-01
                   9.7500     8.513307E-02           5.745064E-01
                  10.0000     8.179791E-02           5.519997E-01
                  10.2500     7.866891E-02           5.308841E-01
                  10.5000     7.572905E-02           5.110450E-01
                  10.7500     7.296305E-02           4.923791E-01
                  11.0000     7.035712E-02           4.747934E-01
                  11.2500     6.789884E-02           4.582041E-01
                  11.5000     6.557697E-02           4.425353E-01
                  11.7500     6.338133E-02           4.277184E-01
                  12.0000     6.130266E-02           4.136909E-01
                  12.2500     5.933257E-02           4.003961E-01
                  12.5000     5.746339E-02           3.877822E-01
                  12.7500     5.568812E-02           3.758021E-01
                  13.0000     5.400038E-02           3.644126E-01
                  13.2500     5.239430E-02           3.535743E-01
                  13.5000     5.086453E-02           3.432509E-01
                  13.7500     4.940614E-02           3.334092E-01
                  14.0000     4.801460E-02           3.240186E-01
                  14.2500     4.668572E-02           3.150508E-01
                  14.5000     4.541566E-02           3.064801E-01
                  14.7500     4.420086E-02           2.982822E-01
                  15.0000     4.303805E-02           2.904351E-01
                  15.2500     4.192416E-02           2.829183E-01
                  15.5000     4.085640E-02           2.757126E-01
                  15.7500     3.983212E-02           2.688005E-01
                  16.0000     3.884892E-02           2.621655E-01
                  16.2500     3.790454E-02           2.557925E-01
                  16.5000     3.699685E-02           2.496671E-01
                  16.7500     3.612390E-02           2.437761E-01
                  17.0000     3.528386E-02           2.381073E-01
                  17.2500     3.447502E-02           2.326490E-01
                  17.5000     3.369579E-02           2.273905E-01
                  17.7500     3.294467E-02           2.223217E-01
                  18.0000     3.222027E-02           2.174331E-01
                  18.2500     3.152126E-02           2.127160E-01
                  18.5000     3.084643E-02           2.081620E-01
                  18.7500     3.019461E-02           2.037633E-01
                  19.0000     2.956472E-02           1.995126E-01
                  19.2500     2.895575E-02           1.954031E-01
                  19.5000     2.836672E-02           1.914281E-01
                  19.7500     2.779674E-02           1.875817E-01
                  20.0000     2.724496E-02           1.838581E-01
                  20.2500     2.671056E-02           1.802518E-01
                  20.5000     2.619279E-02           1.767577E-01
                  20.7500     2.569093E-02           1.733710E-01
                  21.0000     2.520431E-02           1.700871E-01
                  21.2500     2.473229E-02           1.669017E-01
                  21.5000     2.427424E-02           1.638107E-01
                  21.7500     2.382962E-02           1.608102E-01
                  22.0000     2.339785E-02           1.578966E-01
                  22.2500     2.297845E-02           1.550663E-01
                  22.5000     2.257090E-02           1.523160E-01
                  22.7500     2.217475E-02           1.496426E-01
                  23.0000     2.178955E-02           1.470432E-01
                  23.2500     2.141489E-02           1.445148E-01
                  23.5000     2.105036E-02           1.420549E-01
                  23.7500     2.069558E-02           1.396607E-01
                  24.0000     2.035020E-02           1.373300E-01
                  24.2500     2.001386E-02           1.350602E-01
                  24.5000     1.968624E-02           1.328494E-01
                  24.7500     1.936703E-02           1.306952E-01
                  25.0000     1.905592E-02           1.285958E-01
                  25.2500     1.875264E-02           1.265491E-01
                  25.5000     1.845690E-02           1.245533E-01
                  25.7500     1.816845E-02           1.226068E-01
                  26.0000     1.788704E-02           1.207077E-01
                  26.2500     1.761243E-02           1.188546E-01
                  26.5000     1.734440E-02           1.170458E-01
                  26.7500     1.708272E-02           1.152799E-01
                  27.0000     1.682718E-02           1.135555E-01
                  27.2500     1.657759E-02           1.118712E-01
                  27.5000     1.633377E-02           1.102257E-01
                  27.7500     1.609551E-02           1.086179E-01
                  28.0000     1.586265E-02           1.070465E-01
                  28.2500     1.563501E-02           1.055103E-01
                  28.5000     1.541245E-02           1.040083E-01
                  28.7500     1.519479E-02           1.025395E-01
                  29.0000     1.498189E-02           1.011028E-01
                  29.2500     1.477360E-02           9.969721E-02
                  29.5000     1.456980E-02           9.832187E-02
                  29.7500     1.437034E-02           9.697583E-02
                  30.0000     1.417509E-02           9.565827E-02
                  30.2500     1.398394E-02           9.436832E-02
                  30.5000     1.379677E-02           9.310523E-02
                  30.7500     1.361346E-02           9.186819E-02
                  31.0000     1.343390E-02           9.065647E-02
                  31.2500     1.325799E-02           8.946935E-02
                  31.5000     1.308562E-02           8.830617E-02
                  31.7500     1.291670E-02           8.716624E-02
                  32.0000     1.275114E-02           8.604893E-02
                  32.2500     1.258883E-02           8.495362E-02
                  32.5000     1.242969E-02           8.387971E-02
                  32.7500     1.227364E-02           8.282663E-02
                  33.0000     1.212060E-02           8.179384E-02
                  33.2500     1.197048E-02           8.078078E-02
                  33.5000     1.182321E-02           7.978694E-02
                  33.7500     1.167871E-02           7.881183E-02
                  34.0000     1.153691E-02           7.785493E-02
                  34.2500     1.139775E-02           7.691585E-02
                  34.5000     1.126116E-02           7.599407E-02
                  34.7500     1.112707E-02           7.508917E-02
                  35.0000     1.099541E-02           7.420074E-02
                  35.2500     1.086614E-02           7.332832E-02
                  35.5000     1.073919E-02           7.247161E-02
                  35.7500     1.061449E-02           7.163014E-02
                  36.0000     1.049201E-02           7.080356E-02
                  36.2500     1.037168E-02           6.999154E-02
                  36.5000     1.025345E-02           6.919370E-02
                  36.7500     1.013727E-02           6.840970E-02
                  37.0000     1.002310E-02           6.763923E-02
                  37.2500     9.910883E-03           6.688195E-02
                  37.5000     9.800577E-03           6.613757E-02
                  37.7500     9.692138E-03           6.540579E-02
                  38.0000     9.585521E-03           6.468630E-02
                  38.2500     9.480688E-03           6.397885E-02
                  38.5000     9.377595E-03           6.328315E-02
                  38.7500     9.276205E-03           6.259894E-02
                  39.0000     9.176477E-03           6.192594E-02
                  39.2500     9.078376E-03           6.126392E-02
                  39.5000     8.981865E-03           6.061263E-02
                  39.7500     8.886910E-03           5.997184E-02
                  40.0000     8.793475E-03           5.934131E-02
                  40.2500     8.701528E-03           5.872082E-02
                  40.5000     8.611040E-03           5.811018E-02
                  40.7500     8.521975E-03           5.750914E-02
                  41.0000     8.434303E-03           5.691750E-02
                  41.2500     8.347996E-03           5.633507E-02
                  41.5000     8.263026E-03           5.576166E-02
                  41.7500     8.179363E-03           5.519708E-02
                  42.0000     8.096981E-03           5.464113E-02
                  42.2500     8.015852E-03           5.409365E-02
                  42.5000     7.935951E-03           5.355445E-02
                  42.7500     7.857255E-03           5.302338E-02
                  43.0000     7.779736E-03           5.250026E-02
                  43.2500     7.703371E-03           5.198493E-02
                  43.5000     7.628140E-03           5.147724E-02
                  43.7500     7.554016E-03           5.097703E-02
                  44.0000     7.480978E-03           5.048414E-02
                  44.2500     7.409008E-03           4.999846E-02
                  44.5000     7.338080E-03           4.951982E-02
                  44.7500     7.268175E-03           4.904808E-02
                  45.0000     7.199275E-03           4.858311E-02
                  45.2500     7.131358E-03           4.812479E-02
                  45.5000     7.064407E-03           4.767298E-02
                  45.7500     6.998404E-03           4.722757E-02
                  46.0000     6.933329E-03           4.678842E-02
                  46.2500     6.869165E-03           4.635542E-02
                  46.5000     6.805894E-03           4.592845E-02
                  46.7500     6.743501E-03           4.550740E-02
                  47.0000     6.681968E-03           4.509216E-02
                  47.2500     6.621281E-03           4.468262E-02
                  47.5000     6.561423E-03           4.427868E-02
                  47.7500     6.502378E-03           4.388022E-02
                  48.0000     6.444133E-03           4.348717E-02
                  48.2500     6.386672E-03           4.309940E-02
                  48.5000     6.329981E-03           4.271683E-02
                  48.7500     6.274046E-03           4.233936E-02
                  49.0000     6.218855E-03           4.196692E-02
                  49.2500     6.164393E-03           4.159939E-02
                  49.5000     6.110648E-03           4.123669E-02
                  49.7500     6.057606E-03           4.087875E-02
                  50.0000     6.005256E-03           4.052548E-02
atomic/examples/vdw-in-tfvw/reference/ne.sla-pz.out0000644000077300007730000000457412341332535023141 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:26:10 
     --------------------------- All-electron run ----------------------------

     Ne                                                                         

     atomic number is 10.00
     dft =SLA PZ   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1113 r(mesh) =  99.22747 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -60.6129       -30.3065      -824.6805
     2 0     2S 1( 2.00)        -2.6449        -1.3225       -35.9861
     2 1     2P 1( 6.00)        -0.9955        -0.4978       -13.5450

     eps = 2.6E-15  iter = 13
 
     Etot =    -256.454565 Ry,    -128.227283 Ha,   -3489.241901 eV

     Ekin =     255.470836 Ry,     127.735418 Ha,    3475.857579 eV
     Encl =    -619.958630 Ry,    -309.979315 Ha,   -8434.966348 eV
     Eh   =     131.440159 Ry,      65.720080 Ha,    1788.334360 eV
     Exc  =     -23.406930 Ry,     -11.703465 Ha,    -318.467492 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1589   =    0.0341  r(max) =   0.1038
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   0.9042   =    0.9998  r(max) =   0.6855
     s(2P/2P) =  1.000000   =   0.9817   =    1.2979  r(max) =   0.6203

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40773



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.41731 (in angstrom^3)   --->   2.81618  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.202223

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  1.026312264314663E-006
  1  1  0  1   2.00000 -60.61290    0
  2  2  0  1   2.00000  -2.64493    0
  3  2  1  1   6.00000  -0.99554    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.45098 (in angstrom^3)   --->   3.04335  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.358470

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/ar.sla-gl.out0000644000077300007730000000550012341332535023100 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:33:18 
     --------------------------- All-electron run ----------------------------

     Ar                                                                         

     atomic number is 18.00
     dft =SLA GL   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1161 r(mesh) = 100.44680 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -227.6319      -113.8159     -3097.0892
     2 0     2S 1( 2.00)       -21.6154       -10.8077      -294.0930
     2 1     2P 1( 6.00)       -16.9142        -8.4571      -230.1299
     3 0     3S 1( 2.00)        -1.7894        -0.8947       -24.3455
     3 1     3P 1( 6.00)        -0.7862        -0.3931       -10.6968

     eps = 4.3E-15  iter = 13
 
     Etot =   -1052.534462 Ry,    -526.267231 Ha,  -14320.460008 eV

     Ekin =    1050.130296 Ry,     525.065148 Ha,   14287.749663 eV
     Encl =   -2506.691437 Ry,   -1253.345719 Ha,  -34105.272345 eV
     Eh   =     463.172362 Ry,     231.586181 Ha,    6301.780634 eV
     Exc  =     -59.145683 Ry,     -29.572841 Ha,    -804.717961 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0864   =    0.0100  r(max) =   0.0570
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4179   =    0.2072  r(max) =   0.3403
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.3781   =    0.1777  r(max) =   0.2821
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   1.4133   =    2.3296  r(max) =   1.1731
     s(3P/3P) =  1.000000   =   1.6615   =    3.3333  r(max) =   1.2803

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40704



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.49678 (in angstrom^3)   --->  10.10080  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   60.860047

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  1.060450167109102E-006
  1  1  0  1   2.00000-227.63187    0
  2  2  0  1   2.00000 -21.61544    0
  3  2  1  1   6.00000 -16.91423    0
  4  3  0  1   2.00000  -1.78936    0
  5  3  1  1   6.00000  -0.78620    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.73708 (in angstrom^3)   --->  11.72241  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   68.283379

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/ne.sla-gl.out0000644000077300007730000000457412341332535023112 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:27:32 
     --------------------------- All-electron run ----------------------------

     Ne                                                                         

     atomic number is 10.00
     dft =SLA GL   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1113 r(mesh) =  99.22747 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -60.6406       -30.3203      -825.0578
     2 0     2S 1( 2.00)        -2.6714        -1.3357       -36.3468
     2 1     2P 1( 6.00)        -1.0210        -0.5105       -13.8913

     eps = 5.8E-15  iter = 13
 
     Etot =    -256.806898 Ry,    -128.403449 Ha,   -3494.035626 eV

     Ekin =     255.587403 Ry,     127.793702 Ha,    3477.443557 eV
     Encl =    -620.193911 Ry,    -310.096955 Ha,   -8438.167503 eV
     Eh   =     131.575679 Ry,      65.787839 Ha,    1790.178200 eV
     Exc  =     -23.776069 Ry,     -11.888035 Ha,    -323.489880 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1589   =    0.0341  r(max) =   0.1038
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   0.9037   =    0.9984  r(max) =   0.6855
     s(2P/2P) =  1.000000   =   0.9793   =    1.2896  r(max) =   0.6203

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40773



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.41005 (in angstrom^3)   --->   2.76714  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.055224

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  9.199828016310661E-007
  1  1  0  1   2.00000 -60.64063    0
  2  2  0  1   2.00000  -2.67144    0
  3  2  1  1   6.00000  -1.02099    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    0.44246 (in angstrom^3)   --->   2.98590  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]    7.195885

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/reference/ar.sla-noc.freq-pol.dat0000644000077300007730000003572212341332535024753 0ustar  giannozzgiannozz                   u          alpha(angstrong)       alpha(a.u.)  

                   0.0000     1.619720E+00           1.093041E+01
                   0.1000     1.609500E+00           1.086144E+01
                   0.2000     1.579975E+00           1.066220E+01
                   0.3000     1.534193E+00           1.035325E+01
                   0.4000     1.476247E+00           9.962210E+00
                   0.5000     1.410357E+00           9.517557E+00
                   0.6000     1.340230E+00           9.044319E+00
                   0.7000     1.268786E+00           8.562189E+00
                   0.8000     1.198130E+00           8.085384E+00
                   0.9000     1.129674E+00           7.623418E+00
                   1.0000     1.064286E+00           7.182156E+00
                   1.1000     1.002441E+00           6.764810E+00
                   1.2000     9.443450E-01           6.372756E+00
                   1.3000     8.900201E-01           6.006153E+00
                   1.4000     8.393755E-01           5.664386E+00
                   1.5000     7.922509E-01           5.346374E+00
                   1.6000     7.484482E-01           5.050779E+00
                   1.7000     7.077517E-01           4.776145E+00
                   1.8000     6.699416E-01           4.520990E+00
                   1.9000     6.348021E-01           4.283857E+00
                   2.0000     6.021266E-01           4.063351E+00
                   2.1000     5.717202E-01           3.858159E+00
                   2.2000     5.434018E-01           3.667057E+00
                   2.3000     5.170031E-01           3.488910E+00
                   2.4000     4.923697E-01           3.322676E+00
                   2.5000     4.693599E-01           3.167398E+00
                   2.6000     4.478440E-01           3.022201E+00
                   2.7000     4.277038E-01           2.886288E+00
                   2.8000     4.088311E-01           2.758929E+00
                   2.9000     3.911276E-01           2.639460E+00
                   3.0000     3.745033E-01           2.527274E+00
                   3.1000     3.588765E-01           2.421819E+00
                   3.2000     3.441723E-01           2.322589E+00
                   3.3000     3.303224E-01           2.229126E+00
                   3.4000     3.172645E-01           2.141007E+00
                   3.5000     3.049415E-01           2.057847E+00
                   3.6000     2.933013E-01           1.979295E+00
                   3.7000     2.822959E-01           1.905027E+00
                   3.8000     2.718815E-01           1.834747E+00
                   3.9000     2.620179E-01           1.768184E+00
                   4.0000     2.526679E-01           1.705088E+00
                   4.1000     2.437977E-01           1.645228E+00
                   4.2000     2.353757E-01           1.588394E+00
                   4.3000     2.273731E-01           1.534390E+00
                   4.4000     2.197632E-01           1.483036E+00
                   4.5000     2.125214E-01           1.434165E+00
                   4.6000     2.056249E-01           1.387626E+00
                   4.7000     1.990526E-01           1.343273E+00
                   4.8000     1.927849E-01           1.300977E+00
                   4.9000     1.868038E-01           1.260614E+00
                   5.0000     1.810924E-01           1.222072E+00
                   5.2500     1.678939E-01           1.133004E+00
                   5.5000     1.560702E-01           1.053214E+00
                   5.7500     1.454402E-01           9.814788E-01
                   6.0000     1.358510E-01           9.167677E-01
                   6.2500     1.271731E-01           8.582068E-01
                   6.5000     1.192964E-01           8.050523E-01
                   6.7500     1.121266E-01           7.566679E-01
                   7.0000     1.055826E-01           7.125069E-01
                   7.2500     9.959466E-02           6.720981E-01
                   7.5000     9.410226E-02           6.350335E-01
                   7.7500     8.905279E-02           6.009580E-01
                   8.0000     8.440036E-02           5.695619E-01
                   8.2500     8.010487E-02           5.405745E-01
                   8.5000     7.613105E-02           5.137578E-01
                   8.7500     7.244785E-02           4.889023E-01
                   9.0000     6.902784E-02           4.658230E-01
                   9.2500     6.584674E-02           4.443558E-01
                   9.5000     6.288295E-02           4.243552E-01
                   9.7500     6.011726E-02           4.056914E-01
                  10.0000     5.753250E-02           3.882485E-01
                  10.2500     5.511331E-02           3.719231E-01
                  10.5000     5.284592E-02           3.566219E-01
                  10.7500     5.071795E-02           3.422617E-01
                  11.0000     4.871824E-02           3.287670E-01
                  11.2500     4.683673E-02           3.160699E-01
                  11.5000     4.506429E-02           3.041089E-01
                  11.7500     4.339269E-02           2.928284E-01
                  12.0000     4.181442E-02           2.821777E-01
                  12.2500     4.032268E-02           2.721109E-01
                  12.5000     3.891125E-02           2.625861E-01
                  12.7500     3.757447E-02           2.535651E-01
                  13.0000     3.630718E-02           2.450130E-01
                  13.2500     3.510462E-02           2.368977E-01
                  13.5000     3.396246E-02           2.291900E-01
                  13.7500     3.287671E-02           2.218631E-01
                  14.0000     3.184372E-02           2.148921E-01
                  14.2500     3.086009E-02           2.082542E-01
                  14.5000     2.992273E-02           2.019286E-01
                  14.7500     2.902876E-02           1.958958E-01
                  15.0000     2.817556E-02           1.901381E-01
                  15.2500     2.736066E-02           1.846389E-01
                  15.5000     2.658177E-02           1.793827E-01
                  15.7500     2.583680E-02           1.743554E-01
                  16.0000     2.512380E-02           1.695438E-01
                  16.2500     2.444095E-02           1.649357E-01
                  16.5000     2.378655E-02           1.605196E-01
                  16.7500     2.315905E-02           1.562850E-01
                  17.0000     2.255696E-02           1.522219E-01
                  17.2500     2.197893E-02           1.483212E-01
                  17.5000     2.142368E-02           1.445742E-01
                  17.7500     2.089001E-02           1.409728E-01
                  18.0000     2.037682E-02           1.375096E-01
                  18.2500     1.988304E-02           1.341774E-01
                  18.5000     1.940771E-02           1.309697E-01
                  18.7500     1.894990E-02           1.278803E-01
                  19.0000     1.850876E-02           1.249033E-01
                  19.2500     1.808348E-02           1.220333E-01
                  19.5000     1.767328E-02           1.192652E-01
                  19.7500     1.727747E-02           1.165942E-01
                  20.0000     1.689536E-02           1.140156E-01
                  20.2500     1.652633E-02           1.115252E-01
                  20.5000     1.616976E-02           1.091189E-01
                  20.7500     1.582510E-02           1.067931E-01
                  21.0000     1.549181E-02           1.045439E-01
                  21.2500     1.516940E-02           1.023682E-01
                  21.5000     1.485738E-02           1.002626E-01
                  21.7500     1.455531E-02           9.822409E-02
                  22.0000     1.426276E-02           9.624986E-02
                  22.2500     1.397932E-02           9.433715E-02
                  22.5000     1.370462E-02           9.248338E-02
                  22.7500     1.343830E-02           9.068613E-02
                  23.0000     1.318000E-02           8.894306E-02
                  23.2500     1.292941E-02           8.725199E-02
                  23.5000     1.268621E-02           8.561082E-02
                  23.7500     1.245012E-02           8.401757E-02
                  24.0000     1.222084E-02           8.247035E-02
                  24.2500     1.199813E-02           8.096738E-02
                  24.5000     1.178171E-02           7.950693E-02
                  24.7500     1.157136E-02           7.808740E-02
                  25.0000     1.136684E-02           7.670722E-02
                  25.2500     1.116793E-02           7.536493E-02
                  25.5000     1.097443E-02           7.405915E-02
                  25.7500     1.078615E-02           7.278851E-02
                  26.0000     1.060287E-02           7.155174E-02
                  26.2500     1.042444E-02           7.034760E-02
                  26.5000     1.025067E-02           6.917494E-02
                  26.7500     1.008140E-02           6.803265E-02
                  27.0000     9.916471E-03           6.691966E-02
                  27.2500     9.755735E-03           6.583496E-02
                  27.5000     9.599044E-03           6.477756E-02
                  27.7500     9.446264E-03           6.374655E-02
                  28.0000     9.297259E-03           6.274101E-02
                  28.2500     9.151905E-03           6.176012E-02
                  28.5000     9.010079E-03           6.080303E-02
                  28.7500     8.871666E-03           5.986897E-02
                  29.0000     8.736556E-03           5.895720E-02
                  29.2500     8.604637E-03           5.806697E-02
                  29.5000     8.475812E-03           5.719762E-02
                  29.7500     8.349981E-03           5.634846E-02
                  30.0000     8.227048E-03           5.551887E-02
                  30.2500     8.106924E-03           5.470823E-02
                  30.5000     7.989520E-03           5.391595E-02
                  30.7500     7.874754E-03           5.314147E-02
                  31.0000     7.762545E-03           5.238425E-02
                  31.2500     7.652815E-03           5.164375E-02
                  31.5000     7.545488E-03           5.091948E-02
                  31.7500     7.440497E-03           5.021096E-02
                  32.0000     7.337769E-03           4.951772E-02
                  32.2500     7.237239E-03           4.883931E-02
                  32.5000     7.138843E-03           4.817530E-02
                  32.7500     7.042519E-03           4.752527E-02
                  33.0000     6.948209E-03           4.688884E-02
                  33.2500     6.855853E-03           4.626559E-02
                  33.5000     6.765397E-03           4.565516E-02
                  33.7500     6.676790E-03           4.505721E-02
                  34.0000     6.589978E-03           4.447138E-02
                  34.2500     6.504912E-03           4.389732E-02
                  34.5000     6.421544E-03           4.333473E-02
                  34.7500     6.339828E-03           4.278328E-02
                  35.0000     6.259720E-03           4.224269E-02
                  35.2500     6.181178E-03           4.171265E-02
                  35.5000     6.104155E-03           4.119288E-02
                  35.7500     6.028618E-03           4.068313E-02
                  36.0000     5.954524E-03           4.018312E-02
                  36.2500     5.881836E-03           3.969259E-02
                  36.5000     5.810517E-03           3.921131E-02
                  36.7500     5.740534E-03           3.873904E-02
                  37.0000     5.671851E-03           3.827555E-02
                  37.2500     5.604435E-03           3.782060E-02
                  37.5000     5.538255E-03           3.737400E-02
                  37.7500     5.473280E-03           3.693552E-02
                  38.0000     5.409480E-03           3.650498E-02
                  38.2500     5.346826E-03           3.608217E-02
                  38.5000     5.285290E-03           3.566690E-02
                  38.7500     5.224845E-03           3.525900E-02
                  39.0000     5.165464E-03           3.485828E-02
                  39.2500     5.107122E-03           3.446457E-02
                  39.5000     5.049793E-03           3.407769E-02
                  39.7500     4.993457E-03           3.369752E-02
                  40.0000     4.938085E-03           3.332385E-02
                  40.2500     4.883658E-03           3.295656E-02
                  40.5000     4.830153E-03           3.259549E-02
                  40.7500     4.777553E-03           3.224052E-02
                  41.0000     4.725829E-03           3.189147E-02
                  41.2500     4.674964E-03           3.154822E-02
                  41.5000     4.624943E-03           3.121066E-02
                  41.7500     4.575744E-03           3.087865E-02
                  42.0000     4.527348E-03           3.055206E-02
                  42.2500     4.479736E-03           3.023076E-02
                  42.5000     4.432892E-03           2.991464E-02
                  42.7500     4.386801E-03           2.960360E-02
                  43.0000     4.341444E-03           2.929752E-02
                  43.2500     4.296806E-03           2.899628E-02
                  43.5000     4.252871E-03           2.869979E-02
                  43.7500     4.209625E-03           2.840795E-02
                  44.0000     4.167053E-03           2.812067E-02
                  44.2500     4.125139E-03           2.783782E-02
                  44.5000     4.083871E-03           2.755933E-02
                  44.7500     4.043235E-03           2.728510E-02
                  45.0000     4.003218E-03           2.701505E-02
                  45.2500     3.963807E-03           2.674909E-02
                  45.5000     3.924989E-03           2.648714E-02
                  45.7500     3.886752E-03           2.622910E-02
                  46.0000     3.849085E-03           2.597491E-02
                  46.2500     3.811976E-03           2.572449E-02
                  46.5000     3.775413E-03           2.547775E-02
                  46.7500     3.739386E-03           2.523463E-02
                  47.0000     3.703885E-03           2.499505E-02
                  47.2500     3.668897E-03           2.475895E-02
                  47.5000     3.634414E-03           2.452624E-02
                  47.7500     3.600426E-03           2.429688E-02
                  48.0000     3.566923E-03           2.407079E-02
                  48.2500     3.533895E-03           2.384791E-02
                  48.5000     3.501333E-03           2.362816E-02
                  48.7500     3.469230E-03           2.341152E-02
                  49.0000     3.437574E-03           2.319790E-02
                  49.2500     3.406358E-03           2.298724E-02
                  49.5000     3.375577E-03           2.277952E-02
                  49.7500     3.345218E-03           2.257465E-02
                  50.0000     3.315274E-03           2.237258E-02
atomic/examples/vdw-in-tfvw/reference/ar.sla-noc.out0000644000077300007730000000550112341332535023256 0ustar  giannozzgiannozz
     Program LD1       v.3.2cvs starts ...
     Today is 29Jul2007 at  8:28:55 
     --------------------------- All-electron run ----------------------------

     Ar                                                                         

     atomic number is 18.00
     dft =SLA NOC   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1161 r(mesh) = 100.44680 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -227.4317      -113.7159     -3094.3661
     2 0     2S 1( 2.00)       -21.4598       -10.7299      -291.9750
     2 1     2P 1( 6.00)       -16.7563        -8.3782      -227.9816
     3 0     3S 1( 2.00)        -1.6657        -0.8328       -22.6629
     3 1     3P 1( 6.00)        -0.6676        -0.3338        -9.0831

     eps = 9.5E-15  iter = 11
 
     Etot =   -1049.034850 Ry,    -524.517425 Ha,  -14272.845369 eV

     Ekin =    1049.034852 Ry,     524.517426 Ha,   14272.845392 eV
     Encl =   -2504.413379 Ry,   -1252.206689 Ha,  -34074.277780 eV
     Eh   =     461.893436 Ry,     230.946718 Ha,    6284.379958 eV
     Exc  =     -55.549760 Ry,     -27.774880 Ha,    -755.792939 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0864   =    0.0100  r(max) =   0.0570
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4181   =    0.2074  r(max) =   0.3403
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.3784   =    0.1780  r(max) =   0.2821
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   1.4178   =    2.3473  r(max) =   1.1731
     s(3P/3P) =  1.000000   =   1.6817   =    3.4337  r(max) =   1.2964

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40704



     -------------------- Compute C6 from polarizability with TFvW approx.----------

     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.61972 (in angstrom^3)   --->  10.93041  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   66.809131

     -------------------- End of C6 calculation --------------------




     -------------------- Compute C6 from polarizability.----------

 Vpot-Vnew  2.975417289616452E-006
  1  1  0  1   2.00000-227.43173    0
  2  2  0  1   2.00000 -21.45977    0
  3  2  1  1   6.00000 -16.75634    0
  4  3  0  1   2.00000  -1.66569    0
  5  3  1  1   6.00000  -0.66760    0
     Frequency dependent polarizability is written into freq-pol.dat

     Static polarizability:    1.87920 (in angstrom^3)   --->  12.68147  (in e^2a0^3)

     C6 coefficient in units [e2*a0**5]   75.263833

     -------------------- End of C6 calculation --------------------

atomic/examples/vdw-in-tfvw/ar.sla-gl.in0000644000077300007730000000034312341332535020741 0ustar  giannozzgiannozz &input
     title='Ar',
     zed=18.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ar] ',
     iswitch=1,
     dft='sla gl',
     vdw = .true.
 /
atomic/examples/vdw-in-tfvw/kr.sla-gl.in0000644000077300007730000000034312341332535020753 0ustar  giannozzgiannozz &input
     title='Kr',
     zed=36.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Kr] ',
     iswitch=1,
     dft='sla gl',
     vdw = .true.
 /
atomic/examples/pseudo-gen/0000755000077300007730000000000012341332543016506 5ustar  giannozzgiannozzatomic/examples/pseudo-gen/pt.in0000644000077300007730000000122312341332535017460 0ustar  giannozzgiannozz &input
        title='Pt',
        zed=78.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=5,
        config='[Xe] 4f14. 5d8 6s2 6p0',
        dft='LDA'
 /
 &inputp
        pseudotype=3,
        lloc=0,
        file_pseudopw='Ptrel.RRKJ3',
        nlcc=.true.,
        rcore=1.2,
        rcloc=2.5
 /
7
5D  3  2  4.00  0.00  2.10  2.40  1.50
5D  3  2  0.00 -0.20  2.10  2.40  1.50
5D  3  2  4.00  0.00  2.10  2.40  2.50
5D  3  2  0.00 -0.20  2.10  2.40  2.50
6P  2  1  0.00 -0.00  3.30  3.30  0.50
6P  2  1  0.00 -0.00  3.40  3.40  1.50
6S  1  0  2.00  0.00  2.60  2.60  0.50
atomic/examples/pseudo-gen/o.in0000644000077300007730000000101412341332535017271 0ustar  giannozzgiannozz &input
        title='O',
        zed=8.0,
        rel=0,
        beta=0.5,
        rlderiv=1.5,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02d0,
        nld=3,
        iswitch=3,
        dft='PBE',
 /
4
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  4.0  1
3D  3  2 -1.0  1
 &inputp
   pseudotype=3,
   lloc=2,
   file_pseudopw='OPBE.RRKJ3',
 /
5
2S  1  0  2.00  0.00  1.40  1.70
2S  1  0  0.00  0.05  1.40  1.70
2P  2  1  4.00  0.00  1.40  1.70
2P  2  1  0.00  0.05  1.40  1.70
3D  3  2 -2.00  0.15  1.40  1.40
atomic/examples/pseudo-gen/test.job0000755000077300007730000000164712341332535020175 0ustar  giannozzgiannozz#!/bin/bash

work=./results
reference=./reference
. ../../../environment_variables
BIN_DIR=../../../bin

mkdir $work
rm -f $work/*

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command

if test -e difference ; then /bin/rm difference > /dev/null ; fi
touch difference

for atom in o al as pt si_nc ; do
    $ld1_command < $atom.in > $work/$atom.out
    echo "diff -wib ./results/$atom.out ./reference/$atom.out" >> difference
    diff -wib $work/$atom.out $reference/ >> difference
done

/bin/rm ld1.wfc


for file in OPBE.RRKJ3 Al.rrkj3 Asrel.RRKJ3.UPF Ptrel.RRKJ3.UPF SiPBE_nc  ; do
    echo "-------------------------------------------------" >> difference
    echo "diff -wib ./results/$file ./reference/$file" >> difference
    echo "Note that results and reference data may differ for numerical reasons" >> difference
    mv $file $work 
    diff $work/$file $reference/ >> difference
done

atomic/examples/pseudo-gen/si_nc.in0000644000077300007730000000070112341332535020130 0ustar  giannozzgiannozz &input
        title='Si',
        zed=14.0,
	rel=0,
        beta=0.5,
        rlderiv=1.5,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.012d0,
        nld=3,
        iswitch=3,
        dft='PBE',
 /
5
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  6.0  1
3S  3  0  2.0  1
3P  3  1  1.5  1
 &inputp
   pseudotype=1
   lloc=1,
   tm=.true.,
   file_pseudopw='SiPBE_nc',
 /
2
3S  1  0  2.00  0.00  2.40  2.40
3P  2  1  1.50  0.00  2.40  2.40
atomic/examples/pseudo-gen/al.in0000644000077300007730000000060512341332535017434 0ustar  giannozzgiannozz &input
     title='Al',
     zed=13.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] 3s2 3p1 3d-1 ',
     iswitch=3,
     dft='LDA',
 /
 &inputp
   pseudotype=1,
   lloc=2,
   file_pseudopw='Al.rrkj3',
 /
3
3S  1  0  2.00  0.00  2.60  2.60
3P  2  1  1.00  0.00  2.90  2.90
3D  3  2 -2.00  0.15  2.10  2.10
atomic/examples/pseudo-gen/AAREADME0000644000077300007730000000135612341332535017576 0ustar  giannozzgiannozzThis directory contains a few examples of pseudo-potential generation.
The outputs are in the directory "reference/". Input data:

al.in        Generates a NC pseudo-potential pseudotype=1 
as.in        Generates a NC relativistic pseudo-potential pseudotype=2
o.in         Generates a US pseudo-potential RRKJ3 pseudotype=3 
pt.in        Generates a US relativistic pseudo-potential pseudotype=3
si_nc.in     Generates a NC pseudo-potential tm  pseudotype=1
si_nc_paw.in Generates the reconstruction file for PAW

The script test.job runs ld1.x on these examples, writes the outputs
into directory "results/", compares them and the generated pseudo-potentials
with reference data, writes the differences between these files into file
"difference".

atomic/examples/pseudo-gen/clean.sh0000755000077300007730000000005312341332535020126 0ustar  giannozzgiannozzrm -rf results
rm -f difference
rm -f ld1*
atomic/examples/pseudo-gen/reference/0000755000077300007730000000000012341332543020444 5ustar  giannozzgiannozzatomic/examples/pseudo-gen/reference/si_nc.out0000644000077300007730000001237312341332535022277 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:26 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -131.2457       -65.6229     -1785.6891
     2 0     2S 1( 2.00)       -10.5306        -5.2653      -143.2764
     2 1     2P 1( 6.00)        -7.3521        -3.6760      -100.0298
     3 0     3S 1( 2.00)        -1.0791        -0.5395       -14.6813
     3 1     3P 1( 1.50)        -0.5650        -0.2825        -7.6873

     eps = 3.9E-15  iter = 14
 
     Etot =    -578.191762 Ry,    -289.095881 Ha,   -7866.698987 eV

     Ekin =     577.344425 Ry,     288.672212 Ha,    7855.170378 eV
     Encl =   -1373.995425 Ry,    -686.997713 Ha,  -18694.158469 eV
     Eh   =     259.432642 Ry,     129.716321 Ha,    3529.760602 eV
     Exc  =     -40.973403 Ry,     -20.486701 Ha,    -557.471498 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1116   =    0.0168  r(max) =   0.0732
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5698   =    0.3880  r(max) =   0.4543
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.5380   =    0.3652  r(max) =   0.3861
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.1161   =    5.1891  r(max) =   1.7744
     s(3P/3P) =  1.000000   =   2.6046   =    8.0353  r(max) =   2.0874

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating NC pseudopotential ---------------------


      Generating local pot.: lloc=1, matching radius rcloc =   2.4000


      Wfc   3S  rcut= 2.425  Using Troullier-Martins method 

      The bmat matrix
     0.20759

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -131.2457       -65.6229     -1785.6891
     2 0     2S 1( 2.00)       -10.5306        -5.2653      -143.2764
     2 1     2P 1( 6.00)        -7.3521        -3.6760      -100.0298
     3 0     3S 1( 2.00)        -1.0791        -0.5395       -14.6813
     3 1     3P 1( 1.50)        -0.5650        -0.2825        -7.6873

     eps = 3.9E-15  iter = 14
 
     Etot =    -578.191762 Ry,    -289.095881 Ha,   -7866.698987 eV

     Ekin =     577.344425 Ry,     288.672212 Ha,    7855.170378 eV
     Encl =   -1373.995425 Ry,    -686.997713 Ha,  -18694.158469 eV
     Eh   =     259.432642 Ry,     129.716321 Ha,    3529.760602 eV
     Exc  =     -40.973403 Ry,     -20.486701 Ha,    -557.471498 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1116   =    0.0168  r(max) =   0.0732
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5698   =    0.3880  r(max) =   0.4543
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.5380   =    0.3652  r(max) =   0.3861
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.1161   =    5.1891  r(max) =   1.7744
     s(3P/3P) =  1.000000   =   2.6046   =    8.0353  r(max) =   2.0874

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.49887
     Computing logarithmic derivative in   1.49887
     Computing the partial wave expansion 
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Si                                                                         

     atomic number is 14.00   valence charge is  4.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.07906       -1.07906        0.00000
     2 1     3P   1( 1.50)       -0.56500       -0.56500        0.00000

     eps = 2.2E-16  iter =  6
 
     Etot =    -578.191762 Ry,    -289.095881 Ha,   -7866.698987 eV
     Etotps =    -7.270503 Ry,      -3.635251 Ha,     -98.920220 eV

     Ekin =       2.255438 Ry,       1.127719 Ha,      30.686794 eV
     Encl =     -12.964927 Ry,      -6.482464 Ha,    -176.396806 eV
     Ehrt =       4.774157 Ry,       2.387078 Ha,      64.955705 eV
     Ecxc =      -1.750360 Ry,      -0.875180 Ha,     -23.814854 eV
     Epseu=       0.415190 Ry,       0.207595 Ha,       5.648941 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-gen/reference/o.out0000644000077300007730000001402112341332535021432 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:23 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 2.5E-15  iter = 15
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV

     Ekin =     149.468653 Ry,      74.734327 Ha,    2033.624452 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796853 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780210 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1997   =    0.0539  r(max) =   0.1298
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   1.1407   =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000   =   1.2656   =    2.1371  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating US pseudopotential ---------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.4000


      Wfc   2S  rcut= 1.413  Estimated cut-off energy=       64.20 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2S rcutus= 1.683  Estimated cut-off energy=    17.92 Ry


      Wfc   2S  rcut= 1.413  Estimated cut-off energy=       79.41 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2S rcutus= 1.683  Estimated cut-off energy=    33.87 Ry


      Wfc   2P  rcut= 1.413  Estimated cut-off energy=       88.65 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2P rcutus= 1.683  Estimated cut-off energy=    28.04 Ry


      Wfc   2P  rcut= 1.413  Estimated cut-off energy=       92.81 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2P rcutus= 1.683  Estimated cut-off energy=    35.27 Ry

      The bmat matrix
     1.59587     1.62658     0.00000     0.00000
     1.40953     1.32775     0.00000     0.00000
     0.00000     0.00000    -0.42976    -0.34801
     0.00000     0.00000    -0.22142    -0.18865

      The bmat + epsilon qq matrix
     1.70454     1.62057     0.00000     0.00000
     1.62080     1.32047     0.00000     0.00000
     0.00000     0.00000    -0.60782    -0.33915
     0.00000     0.00000    -0.33913    -0.18279

      The qq matrix
    -0.06182    -0.12020     0.00000     0.00000
    -0.12020    -0.14557     0.00000     0.00000
     0.00000     0.00000     0.26804     0.17720
     0.00000     0.00000     0.17720     0.11737

      The ddd matrix
     1.07877     0.52233     0.00000     0.00000
     0.52233    -0.01764     0.00000     0.00000
     0.00000     0.00000     1.48278     1.06450
     0.00000     0.00000     1.06450     0.76086

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 2.5E-15  iter = 15
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV

     Ekin =     149.468653 Ry,      74.734327 Ha,    2033.624452 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796853 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780210 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1997   =    0.0539  r(max) =   0.1298
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   1.1407   =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000   =   1.2656   =    2.1371  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.49455
     Computing logarithmic derivative in   1.49455
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     O                                                                          

     atomic number is  8.00   valence charge is  6.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.75770       -1.75770        0.00000
     2 1     2P   1( 4.00)       -0.66426       -0.66426        0.00000

     eps = 8.3E-16  iter =  1
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV
     Etotps =   -31.376744 Ry,     -15.688372 Ha,    -426.902319 eV

     Ekin =      11.635087 Ry,       5.817544 Ha,     158.303414 eV
     Encl =     -71.745402 Ry,     -35.872701 Ha,    -976.145834 eV
     Ehrt =      27.107997 Ry,      13.553999 Ha,     368.823058 eV
     Ecxc =      -6.463074 Ry,      -3.231537 Ha,     -87.934594 eV
     Epseu=       8.088647 Ry,       4.044323 Ha,     110.051637 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-gen/reference/Al.rrkj30000644000077300007730000032574012341332535021771 0ustar  giannozzgiannozzLDA                 
'Al'  3.0000    2    0    0   F    2   F -0.388500851E+01
  13.0000000000  -7.0000000000   0.0125000000 1135    2
 Pseudopot. l=0
  0.15554599034E+02  0.15554599027E+02  0.15554599020E+02  0.15554599013E+02
  0.15556787260E+02  0.15552919966E+02  0.15556070782E+02  0.15551268887E+02
  0.15555569960E+02  0.15557436646E+02  0.15550894383E+02  0.15556276358E+02
  0.15554315631E+02  0.15554109637E+02  0.15555063195E+02  0.15551818049E+02
  0.15556356135E+02  0.15553781822E+02  0.15554473044E+02  0.15555576104E+02
  0.15554390419E+02  0.15556214877E+02  0.15552163201E+02  0.15554474468E+02
  0.15556282450E+02  0.15552185539E+02  0.15554322118E+02  0.15556802897E+02
  0.15552312424E+02  0.15556025923E+02  0.15552712991E+02  0.15555564117E+02
  0.15553400649E+02  0.15555068954E+02  0.15554203451E+02  0.15554616636E+02
  0.15554981382E+02  0.15553533805E+02  0.15555026328E+02  0.15555987603E+02
  0.15551909535E+02  0.15555442781E+02  0.15554579410E+02  0.15554453729E+02
  0.15554250884E+02  0.15555532803E+02  0.15555299883E+02  0.15552177827E+02
  0.15556592673E+02  0.15554834862E+02  0.15553685413E+02  0.15556408866E+02
  0.15552676653E+02  0.15555400565E+02  0.15554125718E+02  0.15555039945E+02
  0.15554102781E+02  0.15554593414E+02  0.15555363371E+02  0.15554428400E+02
  0.15554568293E+02  0.15555108394E+02  0.15553611084E+02  0.15555882688E+02
  0.15553849668E+02  0.15554824483E+02  0.15554363045E+02  0.15554510358E+02
  0.15554049570E+02  0.15555393878E+02  0.15554004096E+02  0.15555478721E+02
  0.15553955541E+02  0.15554542467E+02  0.15554107829E+02  0.15555047833E+02
  0.15554557755E+02  0.15554624025E+02  0.15554694283E+02  0.15554933626E+02
  0.15554257042E+02  0.15554663047E+02  0.15554589387E+02  0.15554638275E+02
  0.15554292566E+02  0.15554813623E+02  0.15554418778E+02  0.15554484775E+02
  0.15554597164E+02  0.15554772794E+02  0.15554446279E+02  0.15554697093E+02
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  0.71089362884E-06  0.57714027638E-06  0.46732551325E-06  0.37740237135E-06
  0.30396408980E-06  0.24415058561E-06  0.19556729481E-06  0.15621495138E-06
  0.12442900702E-06  0.98827522301E-07  0.78266477891E-07  0.61801564680E-07
  0.48655612711E-07  0.38190912108E-07  0.29885764238E-07  0.23314678940E-07
  0.18131703925E-07  0.14056435938E-07  0.10862320338E-07  0.83668968232E-08
  0.64236945963E-08  0.49155206640E-08  0.37489207491E-08  0.28496237509E-08
  0.21588083136E-08  0.16300541804E-08  0.12268620136E-08  0.92064357675E-09
  0.68909993772E-09  0.51491896346E-09  0.38473513201E-09  0.28639091162E-09
  0.21237851953E-09  0.15688997865E-09  0.11544951234E-09  0.84621369252E-10
  0.61778525153E-10  0.44920314826E-10  0.32529228673E-10  0.23458926399E-10
  0.16847027564E-10  0.12047483381E-10  0.85783567321E-11  0.60816737119E-11
  0.42926908385E-11  0.30164735723E-11  0.21101264881E-11  0.14693722433E-11
  0.10184613889E-11  0.70262144959E-12  0.48243268121E-12  0.32965872987E-12
  0.22417063498E-12  0.15168846240E-12  0.10213136441E-12  0.68418131428E-13
  0.45599613794E-13  0.30234378309E-13  0.19941716394E-13  0.13083290286E-13
  0.85375909506E-14  0.55410011790E-14  0.35763985938E-14  0.22955049184E-14
  0.14650574860E-14  0.92970321606E-15  0.58656472853E-15  0.36790680429E-15
  0.22939179669E-15  0.14216858879E-15  0.87575422106E-16  0.53614262997E-16
  0.32618518665E-16  0.19719675983E-16  0.11845472445E-16  0.70694733290E-17
  0.41914891371E-17  0.24686546803E-17  0.14441979053E-17  0.83913268851E-18
  0.48421123559E-18  0.27746080612E-18  0.15786751467E-18  0.89180428629E-19
  0.50014141212E-19  0.27843439502E-19  0.15385782385E-19  0.84380530100E-20
  0.45925055258E-20  0.24802770524E-20  0.13290812862E-20  0.70657939867E-21
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  0.15191768043E-30  0.60415392055E-31  0.23747384603E-31
 Wavefunction 3P
           1   1.00000000000000     
  0.10276284340E-08  0.10536429717E-08  0.10803160705E-08  0.11076644020E-08
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atomic/examples/pseudo-gen/reference/Asrel.RRKJ3.UPF0000644000077300007730000110617712341332535022736 0ustar  giannozzgiannozz
  
    Generated using "atomic" code by A. Dal Corso (espresso distribution)
    Author: anonymous
    Generation date:  7May2008
    Pseudopotential type: NC
    Element: As
    Functional: LDA

    Suggested minimum cutoff for wavefunctions:  37. Ry
    Suggested minimum cutoff for charge density: 147. Ry
    The Pseudo was generated with a Fully-Relativistic Calculation
    L component and cutoff radius for Local Potential:  2   2.3000
    Pseudopotential contains additional information for spin-orbit calculations.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    4S  1  0  2.00      2.200      2.200    -1.074346
    4P  2  1  2.00      2.200      2.200    -0.402461
    4P  2  1  1.00      2.200      2.200    -0.381839
    Generation configuration:
    4S  1  0  2.00      2.200      2.200    -1.074345
    4P  2  1  2.00      2.200      2.200    -0.402462
    4P  2  1  1.00      2.200      2.200    -0.381837
    4D  3  2  0.00      2.300      2.300     0.050000
    4D  3  2  0.00      2.300      2.300     0.050000

    Pseudization used: rrkj
  
  
  
  
  
  
    
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atomic/examples/pseudo-gen/reference/OPBE.RRKJ30000644000077300007730000146272112341332535021764 0ustar  giannozzgiannozzO                                                                          
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atomic/examples/pseudo-gen/reference/SiPBE_nc0000644000077300007730000025410712341332535021763 0ustar  giannozzgiannozzPBE                 
'Si'  4.0000    1    0    0   F    1   F -0.727050250E+01
  14.0000000000  -7.0000000000   0.0125000000 1141    2
 Pseudopot. l=0
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  0.66965364765E-02  0.60898417245E-02  0.55305836888E-02  0.50157835885E-02
  0.45425849356E-02  0.41082538739E-02  0.37101790166E-02  0.33458708102E-02
  0.30129604537E-02  0.27091984044E-02  0.24324525019E-02  0.21807057439E-02
  0.19520537458E-02  0.17447019200E-02  0.15569624058E-02  0.13872507848E-02
  0.12340826129E-02  0.10960698018E-02  0.97191687810E-03  0.86041715106E-03
  0.76044881561E-03  0.67097101655E-03  0.59101989865E-03  0.51970466487E-03
  0.45620366376E-03  0.39976052470E-03  0.34968035839E-03  0.30532603755E-03
  0.26611457157E-03  0.23151358665E-03  0.20103792135E-03  0.17424634608E-03
  0.15073841306E-03  0.13015144207E-03  0.11215764583E-03  0.96461397550E-04
  0.82796641854E-04  0.70924449356E-04  0.60630714022E-04  0.51723991583E-04
  0.44033476455E-04  0.37407113903E-04  0.31709843597E-04  0.26821970144E-04
  0.22637655796E-04  0.19063530165E-04  0.16017411483E-04  0.13427133804E-04
  0.11229521201E-04  0.93697789124E-05  0.77996841120E-05  0.64772641517E-05
  0.53661205984E-05  0.44347666702E-05  0.36560323407E-05  0.30065316880E-05
  0.24661873128E-05  0.20178069182E-05  0.16467074083E-05  0.13403821451E-05
  0.10882072759E-05  0.88118332758E-06  0.71170853742E-06  0.57336566748E-06
  0.46063045702E-06  0.36901026858E-06  0.29476344717E-06  0.23476995616E-06
  0.18643578375E-06  0.14761069784E-06  0.11651771053E-06  0.91692779266E-07
  0.71933425856E-07  0.56255097679E-07  0.43854226778E-07  0.34077063078E-07
  0.26393467728E-07  0.20374952083E-07  0.15676337726E-07  0.12020493617E-07
  0.91856786044E-08  0.69950817481E-08  0.53082097709E-08  0.40138210910E-08
  0.30241499078E-08  0.22702022583E-08  0.16979394032E-08  0.12651928573E-08
  0.93918033233E-09  0.69451326997E-09  0.51160493146E-09  0.37540355817E-09
  0.27438827865E-09  0.19977652917E-09  0.14490106005E-09  0.10472237528E-09
  0.75448924369E-10  0.54242734179E-10  0.38992614931E-10  0.27909230402E-10
  0.19889073331E-10  0.14111026405E-10  0.99668037402E-11  0.70078053416E-11
  0.49046976567E-11  0.34168152377E-11  0.23691056652E-11  0.16348404263E-11
  0.11227118385E-11  0.76725000504E-12  0.52174043695E-12  0.35301575999E-12
  0.23764481853E-12  0.15915840481E-12  0.10604000615E-12  0.70278172783E-13
  0.46329006138E-13  0.30376532917E-13  0.19808274497E-13  0.12845424617E-13
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  0.13523434780E-14  0.84703417084E-15  0.52733731928E-15  0.32629975634E-15
  0.20065604703E-15  0.12261996535E-15  0.74457646959E-16  0.44922293729E-16
  0.26926748619E-16  0.16033920370E-16  0.94840390132E-17  0.55719637163E-17
  0.32512296173E-17  0.18839702117E-17  0.10840506841E-17  0.61934976183E-18
  0.35131312412E-18  0.19782696035E-18  0.11057819182E-18  0.61348802318E-19
  0.33779598303E-19  0.18457519487E-19  0.10007389609E-19  0.53833736744E-20
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  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
 Wavefunction 3P
           1   1.50000000000000     
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  0.18992332186E-08  0.19473125364E-08  0.19966089879E-08  0.20471533851E-08
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atomic/examples/pseudo-gen/reference/pt.out0000644000077300007730000004415312341332535021630 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:24 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Pt                                                                         
     dirac relativistic calculation

     atomic number is 78.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1277 r(mesh) =  98.81913 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -5751.5443     -2875.7721    -78253.7393
     2 0 0.5 2S 1( 2.00)     -1009.8703      -504.9351    -13739.9839
     2 1 0.5 2P 1( 2.00)      -968.0987      -484.0494    -13171.6532
     2 1 1.5 2P 1( 4.00)      -841.1402      -420.5701    -11444.2944
     3 0 0.5 3S 1( 2.00)      -237.3077      -118.6539     -3228.7356
     3 1 0.5 3P 1( 2.00)      -218.5393      -109.2697     -2973.3785
     3 1 1.5 3P 1( 4.00)      -190.6369       -95.3184     -2593.7464
     4 0 0.5 4S 1( 2.00)       -51.0920       -25.5460      -695.1419
     4 1 0.5 4P 1( 2.00)       -43.1353       -21.5676      -586.8855
     4 1 1.5 4P 1( 4.00)       -36.4717       -18.2358      -496.2221
     3 2 1.5 3D 1( 4.00)      -159.3158       -79.6579     -2167.6018
     3 2 2.5 3D 1( 6.00)      -153.2978       -76.6489     -2085.7223
     5 0 0.5 5S 1( 2.00)        -7.6775        -3.8388      -104.4582
     5 1 0.5 5P 1( 2.00)        -5.1250        -2.5625       -69.7298
     5 1 1.5 5P 1( 4.00)        -4.0079        -2.0039       -54.5297
     4 2 1.5 4D 1( 4.00)       -23.4246       -11.7123      -318.7080
     4 2 2.5 4D 1( 6.00)       -22.1856       -11.0928      -301.8498
     4 3 2.5 4F 1( 6.00)        -5.4986        -2.7493       -74.8129
     4 3 3.5 4F 1( 8.00)        -5.2444        -2.6222       -71.3543
     5 2 1.5 5D 1( 4.00)        -0.6639        -0.3319        -9.0328
     5 2 2.5 5D 1( 4.00)        -0.5596        -0.2798        -7.6140
     6 0 0.5 6S 1( 2.00)        -0.4970        -0.2485        -6.7623
     6 1 0.5 6P 1( 0.00)        -0.1322        -0.0661        -1.7990
     6 1 1.5 6P 1( 0.00)        -0.0834        -0.0417        -1.1354
     Averaged results
     1 0     1S 1( 2.00)     -5751.5443     -2875.7721    -78253.7393
     2 0     2S 1( 2.00)     -1009.8703      -504.9351    -13739.9839
     2 1     2P 1( 6.00)      -883.4597      -441.7299    -12020.0806
     3 0     3S 1( 2.00)      -237.3077      -118.6539     -3228.7356
     3 1     3P 1( 6.00)      -199.9377       -99.9688     -2720.2904
     4 0     4S 1( 2.00)       -51.0920       -25.5460      -695.1419
     4 1     4P 1( 6.00)       -38.6929       -19.3464      -526.4432
     3 2     3D 1(10.00)      -155.7050       -77.8525     -2118.4741
     5 0     5S 1( 2.00)        -7.6775        -3.8388      -104.4582
     5 1     5P 1( 6.00)        -4.3803        -2.1901       -59.5964
     4 2     4D 1(10.00)       -22.6812       -11.3406      -308.5931
     4 3     4F 1(14.00)        -5.3534        -2.6767       -72.8365
     5 2     5D 1( 8.00)        -0.6013        -0.3007        -8.1815
     6 0     6S 1( 2.00)        -0.4970        -0.2485        -6.7623
     6 1     6P 1( 0.00)        -0.0997        -0.0499        -1.3566

     eps = 9.1E-15  iter = 29
 
     Etot =  -36872.891684 Ry,  -18436.445842 Ha, -501681.204836 eV

     Ekin =   42192.949219 Ry,   21096.474609 Ha,  574064.268699 eV
     Encl =  -92734.031570 Ry,  -46367.015785 Ha,-1261710.664996 eV
     Eh   =   14361.510667 Ry,    7180.755334 Ha,  195398.289795 eV
     Exc  =    -693.320000 Ry,    -346.660000 Ha,   -9433.098335 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0172   =    0.0004  r(max) =   0.0106
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(1S/5S) =  0.000000
     s(1S/6S) =  0.000000
     s(2S/2S) =  1.000000   =   0.0717   =    0.0061  r(max) =   0.0612
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2S/5S) =  0.000000
     s(2S/6S) =  0.000000
     s(2P/2P) =  1.000000   =   0.0591   =    0.0044  r(max) =   0.0459
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(2P/2P) =  1.000000   =   0.0675   =    0.0055  r(max) =   0.0526
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(3S/3S) =  1.000000   =   0.1867   =    0.0400  r(max) =   0.1726
     s(3S/4S) =  0.000000
     s(3S/5S) =  0.000000
     s(3S/6S) =  0.000000
     s(3P/3P) =  1.000000   =   0.1769   =    0.0365  r(max) =   0.1622
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(3P/3P) =  1.000000   =   0.1924   =    0.0430  r(max) =   0.1770
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(4S/4S) =  1.000000   =   0.4152   =    0.1948  r(max) =   0.3890
     s(4S/5S) =  0.000000
     s(4S/6S) =  0.000000
     s(4P/4P) =  1.000000   =   0.4180   =    0.1991  r(max) =   0.3890
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(4P/4P) =  1.000000   =   0.4522   =    0.2326  r(max) =   0.4193
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(3D/3D) =  1.000000   =   0.1676   =    0.0330  r(max) =   0.1378
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(3D/3D) =  1.000000   =   0.1724   =    0.0348  r(max) =   0.1413
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(5S/5S) =  1.000000   =   0.9510   =    1.0156  r(max) =   0.8657
     s(5S/6S) =  0.000000
     s(5P/5P) =  1.000000   =   1.0309   =    1.2024  r(max) =   0.9215
     s(5P/6P) =  0.000000
     s(5P/5P) =  1.000000   =   1.1307   =    1.4489  r(max) =   1.0058
     s(5P/6P) =  0.000000
     s(4D/4D) =  1.000000   =   0.4619   =    0.2470  r(max) =   0.4141
     s(4D/5D) =  0.000000
     s(4D/4D) =  1.000000   =   0.4732   =    0.2591  r(max) =   0.4246
     s(4D/5D) =  0.000000
     s(4F/4F) =  1.000000   =   0.5125   =    0.3200  r(max) =   0.3842
     s(4F/4F) =  1.000000   =   0.5198   =    0.3293  r(max) =   0.3890
     s(5D/5D) =  1.000000   =   1.5988   =    3.0635  r(max) =   1.2285
     s(5D/5D) =  1.000000   =   1.6762   =    3.3875  r(max) =   1.2754
     s(6S/6S) =  1.000000   =   2.8134   =    9.0748  r(max) =   2.3240
     s(6P/6P) =  1.000000   =   3.9748   =   18.7222  r(max) =   3.0596
     s(6P/6P) =  1.000000   =   4.6183   =   25.4509  r(max) =   3.5106

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating US pseudopotential ---------------------


      Generating local pot.: lloc=0, matching radius rcloc =   2.6000

      Computing core charge for nlcc: 

       r > 1.21 : true rho core
       r < 1.21 : rho core = a sin(br)/r    a=  13.12  b=   2.13

      Integrated core pseudo-charge :  10.50


      Wfc   5D  rcut= 2.103  Estimated cut-off energy=       53.37 Ry
      This function has    0 nodes for 0 < r <    2.103
      Wfc-us  5D rcutus= 2.383  Estimated cut-off energy=    20.93 Ry


      Wfc   5D  rcut= 2.103  Estimated cut-off energy=       57.16 Ry
      This function has    0 nodes for 0 < r <    2.103
      Wfc-us  5D rcutus= 2.383  Estimated cut-off energy=    27.80 Ry


      Wfc   5D  rcut= 2.103  Estimated cut-off energy=       53.24 Ry
      This function has    0 nodes for 0 < r <    2.103
      Wfc-us  5D rcutus= 2.383  Estimated cut-off energy=    20.81 Ry


      Wfc   5D  rcut= 2.103  Estimated cut-off energy=       55.47 Ry
      This function has    0 nodes for 0 < r <    2.103
      Wfc-us  5D rcutus= 2.383  Estimated cut-off energy=    24.66 Ry


      Wfc   6P  rcut= 3.298  Estimated cut-off energy=       16.04 Ry
      This function has    0 nodes for 0 < r <    3.298


      Wfc   6P  rcut= 3.381  Estimated cut-off energy=       15.14 Ry
      This function has    0 nodes for 0 < r <    3.381

      The bmat matrix
    -2.12061    -1.37499     0.00000     0.00000     0.00000     0.00000
    -1.28009    -0.84904     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -2.07867    -1.28209     0.00000     0.00000
     0.00000     0.00000    -1.21406    -0.75278     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.04242     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.05888

      The bmat + epsilon qq matrix
    -2.36142    -1.41584     0.00000     0.00000     0.00000     0.00000
    -1.41571    -0.87202     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -2.25638    -1.31989     0.00000     0.00000
     0.00000     0.00000    -1.31983    -0.77531     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.04242     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.05888

      The qq matrix
     0.36272     0.20428     0.00000     0.00000     0.00000     0.00000
     0.20428     0.11489     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.31756     0.18900     0.00000     0.00000
     0.00000     0.00000     0.18900     0.11264     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

      The ddd matrix
    -2.76125    -1.66197     0.00000     0.00000     0.00000     0.00000
    -1.66197    -1.02154     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -2.59566    -1.53190     0.00000     0.00000
     0.00000     0.00000    -1.53190    -0.90759     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.04242     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.05888

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Pt                                                                         
     dirac relativistic calculation

     atomic number is 78.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1277 r(mesh) =  98.81913 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)     -5751.5443     -2875.7721    -78253.7393
     2 0 0.5 2S 1( 2.00)     -1009.8703      -504.9351    -13739.9839
     2 1 0.5 2P 1( 2.00)      -968.0987      -484.0494    -13171.6532
     2 1 1.5 2P 1( 4.00)      -841.1402      -420.5701    -11444.2944
     3 0 0.5 3S 1( 2.00)      -237.3077      -118.6539     -3228.7356
     3 1 0.5 3P 1( 2.00)      -218.5393      -109.2697     -2973.3785
     3 1 1.5 3P 1( 4.00)      -190.6369       -95.3184     -2593.7464
     4 0 0.5 4S 1( 2.00)       -51.0920       -25.5460      -695.1419
     4 1 0.5 4P 1( 2.00)       -43.1353       -21.5676      -586.8855
     4 1 1.5 4P 1( 4.00)       -36.4717       -18.2358      -496.2221
     3 2 1.5 3D 1( 4.00)      -159.3158       -79.6579     -2167.6018
     3 2 2.5 3D 1( 6.00)      -153.2978       -76.6489     -2085.7223
     5 0 0.5 5S 1( 2.00)        -7.6775        -3.8388      -104.4582
     5 1 0.5 5P 1( 2.00)        -5.1250        -2.5625       -69.7298
     5 1 1.5 5P 1( 4.00)        -4.0079        -2.0039       -54.5297
     4 2 1.5 4D 1( 4.00)       -23.4246       -11.7123      -318.7080
     4 2 2.5 4D 1( 6.00)       -22.1856       -11.0928      -301.8498
     4 3 2.5 4F 1( 6.00)        -5.4986        -2.7493       -74.8129
     4 3 3.5 4F 1( 8.00)        -5.2444        -2.6222       -71.3543
     5 2 1.5 5D 1( 4.00)        -0.6639        -0.3319        -9.0328
     5 2 2.5 5D 1( 4.00)        -0.5596        -0.2798        -7.6140
     6 0 0.5 6S 1( 2.00)        -0.4970        -0.2485        -6.7623
     6 1 0.5 6P 1( 0.00)        -0.1322        -0.0661        -1.7990
     6 1 1.5 6P 1( 0.00)        -0.0834        -0.0417        -1.1354
     Averaged results
     1 0     1S 1( 2.00)     -5751.5443     -2875.7721    -78253.7393
     2 0     2S 1( 2.00)     -1009.8703      -504.9351    -13739.9839
     2 1     2P 1( 6.00)      -883.4597      -441.7299    -12020.0806
     3 0     3S 1( 2.00)      -237.3077      -118.6539     -3228.7356
     3 1     3P 1( 6.00)      -199.9377       -99.9688     -2720.2904
     4 0     4S 1( 2.00)       -51.0920       -25.5460      -695.1419
     4 1     4P 1( 6.00)       -38.6929       -19.3464      -526.4432
     3 2     3D 1(10.00)      -155.7050       -77.8525     -2118.4741
     5 0     5S 1( 2.00)        -7.6775        -3.8388      -104.4582
     5 1     5P 1( 6.00)        -4.3803        -2.1901       -59.5964
     4 2     4D 1(10.00)       -22.6812       -11.3406      -308.5931
     4 3     4F 1(14.00)        -5.3534        -2.6767       -72.8365
     5 2     5D 1( 8.00)        -0.6013        -0.3007        -8.1815
     6 0     6S 1( 2.00)        -0.4970        -0.2485        -6.7623
     6 1     6P 1( 0.00)        -0.0997        -0.0499        -1.3566

     eps = 9.1E-15  iter = 29
 
     Etot =  -36872.891684 Ry,  -18436.445842 Ha, -501681.204836 eV

     Ekin =   42192.949219 Ry,   21096.474609 Ha,  574064.268699 eV
     Encl =  -92734.031570 Ry,  -46367.015785 Ha,-1261710.664996 eV
     Eh   =   14361.510667 Ry,    7180.755334 Ha,  195398.289795 eV
     Exc  =    -693.320000 Ry,    -346.660000 Ha,   -9433.098335 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0172   =    0.0004  r(max) =   0.0106
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(1S/5S) =  0.000000
     s(1S/6S) =  0.000000
     s(2S/2S) =  1.000000   =   0.0717   =    0.0061  r(max) =   0.0612
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2S/5S) =  0.000000
     s(2S/6S) =  0.000000
     s(2P/2P) =  1.000000   =   0.0591   =    0.0044  r(max) =   0.0459
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(2P/2P) =  1.000000   =   0.0675   =    0.0055  r(max) =   0.0526
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/5P) =  0.000000
     s(2P/6P) =  0.000000
     s(3S/3S) =  1.000000   =   0.1867   =    0.0400  r(max) =   0.1726
     s(3S/4S) =  0.000000
     s(3S/5S) =  0.000000
     s(3S/6S) =  0.000000
     s(3P/3P) =  1.000000   =   0.1769   =    0.0365  r(max) =   0.1622
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(3P/3P) =  1.000000   =   0.1924   =    0.0430  r(max) =   0.1770
     s(3P/4P) =  0.000000
     s(3P/5P) =  0.000000
     s(3P/6P) =  0.000000
     s(4S/4S) =  1.000000   =   0.4152   =    0.1948  r(max) =   0.3890
     s(4S/5S) =  0.000000
     s(4S/6S) =  0.000000
     s(4P/4P) =  1.000000   =   0.4180   =    0.1991  r(max) =   0.3890
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(4P/4P) =  1.000000   =   0.4522   =    0.2326  r(max) =   0.4193
     s(4P/5P) =  0.000000
     s(4P/6P) =  0.000000
     s(3D/3D) =  1.000000   =   0.1676   =    0.0330  r(max) =   0.1378
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(3D/3D) =  1.000000   =   0.1724   =    0.0348  r(max) =   0.1413
     s(3D/4D) =  0.000000
     s(3D/5D) =  0.000000
     s(5S/5S) =  1.000000   =   0.9510   =    1.0156  r(max) =   0.8657
     s(5S/6S) =  0.000000
     s(5P/5P) =  1.000000   =   1.0309   =    1.2024  r(max) =   0.9215
     s(5P/6P) =  0.000000
     s(5P/5P) =  1.000000   =   1.1307   =    1.4489  r(max) =   1.0058
     s(5P/6P) =  0.000000
     s(4D/4D) =  1.000000   =   0.4619   =    0.2470  r(max) =   0.4141
     s(4D/5D) =  0.000000
     s(4D/4D) =  1.000000   =   0.4732   =    0.2591  r(max) =   0.4246
     s(4D/5D) =  0.000000
     s(4F/4F) =  1.000000   =   0.5125   =    0.3200  r(max) =   0.3842
     s(4F/4F) =  1.000000   =   0.5198   =    0.3293  r(max) =   0.3890
     s(5D/5D) =  1.000000   =   1.5988   =    3.0635  r(max) =   1.2285
     s(5D/5D) =  1.000000   =   1.6762   =    3.3875  r(max) =   1.2754
     s(6S/6S) =  1.000000   =   2.8134   =    9.0748  r(max) =   2.3240
     s(6P/6P) =  1.000000   =   3.9748   =   18.7222  r(max) =   3.0596
     s(6P/6P) =  1.000000   =   4.6183   =   25.4509  r(max) =   3.5106

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.48945
     Computing logarithmic derivative in   2.48945
     Computing the partial wave expansion 
       no projector for channel:   0

     ---------------------- Testing the pseudopotential ----------------------

     Pt                                                                         
     dirac relativistic calculation

     atomic number is 78.00   valence charge is 10.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1277 r(mesh) =  98.81913 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     3 2 1.5 5D   1( 4.00)       -0.66390       -0.66390        0.00000
     3 2 2.5 5D   1( 4.00)       -0.55962       -0.55962        0.00000
     2 1 0.5 6P   1( 0.00)       -0.13223       -0.13223        0.00000
     2 1 1.5 6P   1( 0.00)       -0.08345       -0.08345        0.00000
     1 0 0.5 6S   1( 2.00)       -0.49702       -0.49702        0.00000

     eps = 4.8E-15  iter = 14
 
     Etot =  -36872.891684 Ry,  -18436.445842 Ha, -501681.204836 eV
     Etotps =   -68.939983 Ry,     -34.469992 Ha,    -937.976174 eV

     Ekin =      17.794997 Ry,       8.897498 Ha,     242.113244 eV
     Encl =     -86.178285 Ry,     -43.089142 Ha,   -1172.515191 eV
     Ehrt =      48.724182 Ry,      24.362091 Ha,     662.926204 eV
     Ecxc =     -27.848965 Ry,     -13.924483 Ha,    -378.904442 eV
     (Ecc =     -15.774401 Ry,      -7.887201 Ha,    -214.621644 eV)
     Epseu=     -21.431912 Ry,     -10.715956 Ha,    -291.595989 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-gen/reference/al.out0000644000077300007730000001267412341332535021604 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:24 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Al                                                                         

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.3120       -55.1560     -1500.8716
     2 0     2S 1( 2.00)        -7.8681        -3.9341      -107.0515
     2 1     2P 1( 6.00)        -5.1266        -2.5633       -69.7510
     3 0     3S 1( 2.00)        -0.5742        -0.2871        -7.8122
     3 1     3P 1( 1.00)        -0.2055        -0.1028        -2.7965

     eps = 7.6E-15  iter = 12
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV

     Ekin =     481.327863 Ry,     240.663932 Ha,    6548.798628 eV
     Encl =   -1154.410176 Ry,    -577.205088 Ha,  -15706.549216 eV
     Eh   =     225.339070 Ry,     112.669535 Ha,    3065.893972 eV
     Exc  =     -34.874769 Ry,     -17.437385 Ha,    -474.495370 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6310   =    0.4777  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6051   =    0.4661  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.5388   =    7.5466  r(max) =   2.0597
     s(3P/3P) =  1.000000   =   3.4362   =   14.2348  r(max) =   2.6447

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating NC pseudopotential ---------------------


      Generating local pot.: lloc=2, matching radius rcloc =   2.1000


      Wfc   3S  rcut= 2.612  Estimated cut-off energy=       18.52 Ry
      This function has    0 nodes for 0 < r <    2.612


      Wfc   3P  rcut= 2.887  Estimated cut-off energy=       20.94 Ry
      This function has    0 nodes for 0 < r <    2.887

      The bmat matrix
     0.42533     0.00000
     0.00000     0.14542

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Al                                                                         

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.3120       -55.1560     -1500.8716
     2 0     2S 1( 2.00)        -7.8681        -3.9341      -107.0515
     2 1     2P 1( 6.00)        -5.1266        -2.5633       -69.7510
     3 0     3S 1( 2.00)        -0.5742        -0.2871        -7.8122
     3 1     3P 1( 1.00)        -0.2055        -0.1028        -2.7965

     eps = 7.6E-15  iter = 12
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV

     Ekin =     481.327863 Ry,     240.663932 Ha,    6548.798628 eV
     Encl =   -1154.410176 Ry,    -577.205088 Ha,  -15706.549216 eV
     Eh   =     225.339070 Ry,     112.669535 Ha,    3065.893972 eV
     Exc  =     -34.874769 Ry,     -17.437385 Ha,    -474.495370 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6310   =    0.4777  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6051   =    0.4661  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.5388   =    7.5466  r(max) =   2.0597
     s(3P/3P) =  1.000000   =   3.4362   =   14.2348  r(max) =   2.6447

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Al                                                                         

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -0.57419       -0.57419        0.00000
     2 1     3P   1( 1.00)       -0.20554       -0.20554        0.00000

     eps = 1.7E-20  iter =  1
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV
     Etotps =    -3.885009 Ry,      -1.942504 Ha,     -52.858229 eV

     Ekin =       1.274073 Ry,       0.637036 Ha,      17.334644 eV
     Encl =      -7.865800 Ry,      -3.932900 Ha,    -107.019657 eV
     Ehrt =       2.885281 Ry,       1.442640 Ha,      39.256243 eV
     Ecxc =      -1.174642 Ry,      -0.587321 Ha,     -15.981815 eV
     Epseu=       0.996080 Ry,       0.498040 Ha,      13.552356 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-gen/reference/as.out0000644000077300007730000002313412341332535021604 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:24 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0 0.5 2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1 0.5 2P 1( 2.00)       -97.5216       -48.7608     -1326.8483
     2 1 1.5 2P 1( 4.00)       -94.8397       -47.4199     -1290.3604
     3 0 0.5 3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1 0.5 3P 1( 2.00)       -10.0424        -5.0212      -136.6333
     3 1 1.5 3P 1( 4.00)        -9.6722        -4.8361      -131.5975
     3 2 1.5 3D 1( 4.00)        -3.0270        -1.5135       -41.1845
     3 2 2.5 3D 1( 6.00)        -2.9733        -1.4867       -40.4542
     4 0 0.5 4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1 0.5 4P 1( 2.00)        -0.4025        -0.2012        -5.4758
     4 1 1.5 4P 1( 1.00)        -0.3818        -0.1909        -5.1952
     Averaged results
     1 0     1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0     2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1     2P 1( 6.00)       -95.7337       -47.8668     -1302.5230
     3 0     3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1     3P 1( 6.00)        -9.7956        -4.8978      -133.2761
     3 2     3D 1(10.00)        -2.9948        -1.4974       -40.7463
     4 0     4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1     4P 1( 3.00)        -0.3887        -0.1944        -5.2887

     eps = 8.3E-15  iter = 27
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV

     Ekin =    4616.009982 Ry,    2308.004991 Ha,   62804.009767 eV
     Encl =  -10907.202938 Ry,   -5453.601469 Ha, -148400.042992 eV
     Eh   =    1936.610868 Ry,     968.305434 Ha,   26348.930855 eV
     Exc  =    -161.182774 Ry,     -80.591387 Ha,   -2193.003165 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5994   =    0.4144  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6107   =    0.4389  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6215   =    0.4544  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6762   =    0.5790  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6810   =    0.5874  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.9337   =    4.3166  r(max) =   1.6136
     s(4P/4P) =  1.000000   =   2.5144   =    7.5148  r(max) =   1.9464
     s(4P/4P) =  1.000000   =   2.5700   =    7.8542  r(max) =   1.9957

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating NC pseudopotential ---------------------


      Generating local pot.: lloc=2, j= 1.50, matching radius rcloc =   2.3000

      Generating local pot.: lloc=2, j= 2.50, matching radius rcloc =   2.3000


      Wfc   4S  rcut= 2.178  Estimated cut-off energy=       26.95 Ry
      This function has    0 nodes for 0 < r <    2.178


      Wfc   4P  rcut= 2.178  Estimated cut-off energy=       36.87 Ry
      This function has    0 nodes for 0 < r <    2.178


      Wfc   4P  rcut= 2.178  Estimated cut-off energy=       36.82 Ry
      This function has    0 nodes for 0 < r <    2.178

      The bmat matrix
     0.18761     0.00000     0.00000
     0.00000     0.00199     0.00000
     0.00000     0.00000     0.00858

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0 0.5 2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1 0.5 2P 1( 2.00)       -97.5216       -48.7608     -1326.8483
     2 1 1.5 2P 1( 4.00)       -94.8397       -47.4199     -1290.3604
     3 0 0.5 3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1 0.5 3P 1( 2.00)       -10.0424        -5.0212      -136.6333
     3 1 1.5 3P 1( 4.00)        -9.6722        -4.8361      -131.5975
     3 2 1.5 3D 1( 4.00)        -3.0270        -1.5135       -41.1845
     3 2 2.5 3D 1( 6.00)        -2.9733        -1.4867       -40.4542
     4 0 0.5 4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1 0.5 4P 1( 2.00)        -0.4025        -0.2012        -5.4758
     4 1 1.5 4P 1( 1.00)        -0.3818        -0.1909        -5.1952
     Averaged results
     1 0     1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0     2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1     2P 1( 6.00)       -95.7337       -47.8668     -1302.5230
     3 0     3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1     3P 1( 6.00)        -9.7956        -4.8978      -133.2761
     3 2     3D 1(10.00)        -2.9948        -1.4974       -40.7463
     4 0     4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1     4P 1( 3.00)        -0.3887        -0.1944        -5.2887

     eps = 8.3E-15  iter = 27
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV

     Ekin =    4616.009982 Ry,    2308.004991 Ha,   62804.009767 eV
     Encl =  -10907.202938 Ry,   -5453.601469 Ha, -148400.042992 eV
     Eh   =    1936.610868 Ry,     968.305434 Ha,   26348.930855 eV
     Exc  =    -161.182774 Ry,     -80.591387 Ha,   -2193.003165 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5994   =    0.4144  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6107   =    0.4389  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6215   =    0.4544  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6762   =    0.5790  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6810   =    0.5874  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.9337   =    4.3166  r(max) =   1.6136
     s(4P/4P) =  1.000000   =   2.5144   =    7.5148  r(max) =   1.9464
     s(4P/4P) =  1.000000   =   2.5700   =    7.8542  r(max) =   1.9957

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.51497
     Computing logarithmic derivative in   2.51497
     Computing the partial wave expansion 
       no projector for channel:   2
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 2.00)       -1.07435       -1.07435        0.00000
     2 1 0.5 4P   1( 2.00)       -0.40246       -0.40246        0.00000
     2 1 1.5 4P   1( 1.00)       -0.38184       -0.38184        0.00000

     eps = 3.1E-17  iter =  9
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV
     Etotps =   -12.386656 Ry,      -6.193328 Ha,    -168.529029 eV

     Ekin =       4.239913 Ry,       2.119957 Ha,      57.686952 eV
     Encl =     -24.129674 Ry,     -12.064837 Ha,    -328.300911 eV
     Ehrt =       9.896312 Ry,       4.948156 Ha,     134.646168 eV
     Ecxc =      -2.781019 Ry,      -1.390509 Ha,     -37.837681 eV
     Epseu=       0.387811 Ry,       0.193906 Ha,       5.276443 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-gen/reference/Ptrel.RRKJ3.UPF0000644000077300007730000250716712341332535022763 0ustar  giannozzgiannozz
  
    Generated using "atomic" code by A. Dal Corso (espresso distribution)
    Author: anonymous
    Generation date:  7May2008
    Pseudopotential type: USPP
    Element: Pt
    Functional: LDA

    Suggested minimum cutoff for wavefunctions:  28. Ry
    Suggested minimum cutoff for charge density: 229. Ry
    The Pseudo was generated with a Fully-Relativistic Calculation
    L component and cutoff radius for Local Potential:  0   2.6000
    Pseudopotential contains additional information for spin-orbit calculations.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    5D  3  2  4.00      2.100      2.400    -0.663898
    5D  3  2  4.00      2.100      2.400    -0.559619
    6P  2  1  0.00      3.300      3.300    -0.132227
    6P  2  1  0.00      3.300      3.300    -0.083449
    6S  1  0  2.00      3.718      3.951    -0.497022
    Generation configuration:
    5D  3  2  4.00      2.100      2.400    -0.663898
    5D  3  2  0.00      2.100      2.400    -0.200000
    5D  3  2  4.00      2.100      2.400    -0.559618
    5D  3  2  0.00      2.100      2.400    -0.200000
    6P  2  1  0.00      3.300      3.300    -0.132227
    6P  2  1  0.00      3.400      3.400    -0.083449
    6S  1  0  2.00      2.600      2.600    -0.497020

    Pseudization used: rrkj
  
  
  
  
  
  
    
 1.169079443018611E-005  1.183784652139772E-005  1.198674830021259E-005  1.213752303283659E-005 
 1.229019427812846E-005  1.244478589128088E-005  1.260132202754793E-005  1.275982714601938E-005 
 1.292032601344244E-005  1.308284370809173E-005  1.324740562368765E-005  1.341403747336434E-005 
 1.358276529368731E-005  1.375361544872175E-005  1.392661463415202E-005  1.410178988145280E-005 
 1.427916856211286E-005  1.445877839191195E-005  1.464064743525138E-005  1.482480410953920E-005 
 1.501127718963044E-005  1.520009581232324E-005  1.539128948091155E-005  1.558488806979506E-005 
 1.578092182914719E-005  1.597942138964166E-005  1.618041776723865E-005  1.638394236803108E-005 
 1.659002699315190E-005  1.679870384374308E-005  1.701000552598707E-005  1.722396505620162E-005 
 1.744061586599864E-005  1.765999180750791E-005  1.788212715866665E-005  1.810705662857541E-005 
 1.833481536292147E-005  1.856543894947046E-005  1.879896342362696E-005  1.903542527406522E-005 
 1.927486144843042E-005  1.951730935911194E-005  1.976280688908911E-005  2.001139239785042E-005 
 2.026310472738740E-005  2.051798320826365E-005  2.077606766576034E-005  2.103739842609905E-005 
 2.130201632274274E-005  2.156996270277617E-005  2.184127943336633E-005  2.211600890830439E-005 
 2.239419405462974E-005  2.267587833933745E-005  2.296110577617013E-005  2.324992093249507E-005 
 2.354236893626805E-005  2.383849548308463E-005  2.413834684332022E-005  2.444196986935995E-005 
 2.474941200291935E-005  2.506072128245727E-005  2.537594635068201E-005  2.569513646215178E-005 
 2.601834149097095E-005  2.634561193858281E-005  2.667699894166064E-005  2.701255428009787E-005 
 2.735233038509882E-005  2.769638034737121E-005  2.804475792542160E-005  2.839751755395534E-005 
 2.875471435238209E-005  2.911640413342829E-005  2.948264341185815E-005  2.985348941330402E-005 
 3.022900008320811E-005  3.060923409587659E-005  3.099425086364748E-005  3.138411054617413E-005 
 3.177887405982510E-005  3.217860308720254E-005  3.258336008678023E-005  3.299320830266281E-005 
 3.340821177446792E-005  3.382843534733233E-005  3.425394468204423E-005  3.468480626530290E-005 
 3.512108742010728E-005  3.556285631627550E-005  3.601018198109632E-005  3.646313431011497E-005 
 3.692178407805440E-005  3.738620294987394E-005  3.785646349196726E-005  3.833263918350077E-005 
 3.881480442789506E-005  3.930303456445055E-005  3.979740588011936E-005  4.029799562142539E-005 
 4.080488200653419E-005  4.131814423747469E-005  4.183786251251472E-005  4.236411803869208E-005 
 4.289699304450349E-005  4.343657079275271E-005  4.398293559356069E-005  4.453617281753915E-005 
 4.509636890912984E-005  4.566361140011193E-005  4.623798892327860E-005  4.681959122628645E-005 
 4.740850918567862E-005  4.800483482108436E-005  4.860866130959753E-005  4.922008300033542E-005 
 4.983919542918115E-005  5.046609533371132E-005  5.110088066831142E-005  5.174365061948150E-005 
 5.239450562133419E-005  5.305354737128764E-005  5.372087884595616E-005  5.439660431724026E-005 
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 2.639023294188558E-058
  
  
    
    
    
    
    
    
    
    
    
    
    
  

atomic/examples/pseudo-gen/as.in0000644000077300007730000000070512341332535017444 0ustar  giannozzgiannozz &input
   title='As',
   zed=33.,
   rel=2,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=5,
   iswitch=3,
   config='[Ar] 3d10 4s2 4p3 4d-1'
   dft='LDA',
 /
 &inputp
   pseudotype=2,
   lloc=2,
   file_pseudopw='Asrel.RRKJ3',
 /
5
4S  1  0  2.00  0.00  2.20  2.20  0.50 
4P  2  1  2.00  0.00  2.20  2.20  0.50
4P  2  1  1.00  0.00  2.20  2.20  1.50
4D  3  2  0.00  0.05  2.30  2.30  1.50
4D  3  2  0.00  0.05  2.30  2.30  2.50
atomic/examples/pseudo-test/0000755000077300007730000000000012341332543016714 5ustar  giannozzgiannozzatomic/examples/pseudo-test/S.gon0000644000077300007730000013162112341332535017630 0ustar  giannozzgiannozzLDA                                               
'S '  6.0000    2    0    0   F    2   F -0.201495112E+02
  16.0000000000  -5.0000000000   0.0250000000  475    2

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atomic/examples/pseudo-test/Al.rrkj30000644000077300007730000032562312341332535020241 0ustar  giannozzgiannozzLDA                 
'cc'  3.0000    2    0    0   F    2   F -0.388500851E+01
  13.0000000000  -7.0000000000   0.0125000000 1135    2

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  0.53660096543E+00  0.53381591795E+00  0.53084259997E+00  0.52768373521E+00
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  0.50921275594E+00  0.50500670359E+00  0.50063855059E+00  0.49611223147E+00
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  0.47125504600E+00  0.46586959713E+00  0.46035704837E+00  0.45472228417E+00
  0.44897028507E+00  0.44310612210E+00  0.43713495109E+00  0.43106200672E+00
  0.42489259652E+00  0.41863209467E+00  0.41228593565E+00  0.40585960779E+00
  0.39935864665E+00  0.39278862829E+00  0.38615516246E+00  0.37946388560E+00
  0.37272045385E+00  0.36593053583E+00  0.35909980549E+00  0.35223393479E+00
  0.34533858637E+00  0.33841940617E+00  0.33148201598E+00  0.32453200607E+00
  0.31757492773E+00  0.31061628586E+00  0.30366153161E+00  0.29671605504E+00
  0.28978517782E+00  0.28287414612E+00  0.27598812346E+00  0.26913218378E+00
  0.26231130457E+00  0.25553036024E+00  0.24879411555E+00  0.24210721932E+00
  0.23547419830E+00  0.22889945125E+00  0.22238724330E+00  0.21594170050E+00
  0.20956680472E+00  0.20326638874E+00  0.19704413172E+00  0.19090355493E+00
  0.18484801782E+00  0.17888071443E+00  0.17300467014E+00  0.16722273878E+00
  0.16153760009E+00  0.15595175758E+00  0.15046753677E+00  0.14508708375E+00
  0.13981236428E+00  0.13464516306E+00  0.12958708365E+00  0.12463954857E+00
  0.11980379990E+00  0.11508090031E+00  0.11047173435E+00  0.10597701024E+00
  0.10159726203E+00  0.97332852037E-01  0.93183973759E-01  0.89150655075E-01
  0.85232761809E-01  0.81430001613E-01  0.77741928169E-01  0.74167945696E-01
  0.70707313727E-01  0.67359152169E-01  0.64122446596E-01  0.60996053779E-01
  0.57978707425E-01  0.55069024103E-01  0.52265509338E-01  0.49566563850E-01
  0.46970489915E-01  0.44475497835E-01  0.42079712473E-01  0.39781179858E-01
  0.37577873812E-01  0.35467702594E-01  0.33448515529E-01  0.31518109607E-01
  0.29674236018E-01  0.27914606623E-01  0.26236900322E-01  0.24638769305E-01
  0.23117845173E-01  0.21671744907E-01  0.20298076664E-01  0.18994445401E-01
  0.17758458285E-01  0.16587729911E-01  0.15479887281E-01  0.14432574562E-01
  0.13443457599E-01  0.12510228176E-01  0.11630608024E-01  0.10802352572E-01
  0.10023254423E-01  0.92911465744E-02  0.86039053675E-02  0.79594531644E-02
  0.73557607651E-02  0.67908495578E-02  0.62627934102E-02  0.57697203047E-02
  0.53098137247E-02  0.48813137973E-02  0.44825182006E-02  0.41117828428E-02
  0.37675223234E-02  0.34482101841E-02  0.31523789604E-02  0.28786200445E-02
  0.26255833691E-02  0.23919769242E-02  0.21765661169E-02  0.19781729870E-02
  0.17956752881E-02  0.16280054467E-02  0.14741494103E-02  0.13331453947E-02
  0.12040825431E-02  0.10860995052E-02  0.97838294650E-03  0.88016600715E-03
  0.79072670246E-03  0.70938628695E-03  0.63551254479E-03  0.56855750495E-03
  0.50796015807E-03  0.45319202983E-03  0.40376114157E-03  0.35921015355E-03
  0.31911454947E-03  0.28308086531E-03  0.25074496538E-03  0.22177036813E-03
  0.19584662392E-03  0.17268774658E-03  0.15203070038E-03  0.13363394360E-03
  0.11727602969E-03  0.10275426659E-03  0.89883434727E-04  0.78494563554E-04
  0.68433766702E-04  0.59561135199E-04  0.51749688188E-04  0.44884380303E-04
  0.38861164681E-04  0.33586110418E-04  0.28974573116E-04  0.24950417033E-04
  0.21445287237E-04  0.18397930033E-04  0.15753559894E-04  0.13463271006E-04
  0.11483491515E-04  0.97754785268E-05  0.83048518588E-05  0.70411645672E-05
  0.59575082494E-05  0.50301511469E-05  0.42382070962E-05  0.35633334081E-05
  0.29894558001E-05  0.25025185564E-05  0.20902581468E-05  0.17419985991E-05
  0.14484669870E-05  0.12016274655E-05  0.99453236096E-06  0.82118889955E-06
  0.67644023207E-06  0.55585949486E-06  0.45565572105E-06  0.37259049492E-06
  0.30390431707E-06  0.24725172232E-06  0.20064426399E-06  0.16240054729E-06
  0.13110256149E-06  0.10555762387E-06  0.84765308955E-07  0.67888794063E-07
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  0.21561793486E-07  0.17049256550E-07  0.13480538896E-07  0.10626735139E-07
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  0.30877184091E-08  0.23884702551E-08  0.18415027829E-08  0.14150677788E-08
  0.10837176011E-08  0.82712377930E-09  0.62910280577E-09  0.47681562560E-09
  0.36011220905E-09  0.27099685389E-09  0.20319357540E-09  0.15179415597E-09
  0.11297419966E-09  0.83764918477E-10  0.61870413481E-10  0.45521947629E-10
  0.33362176296E-10  0.24353541214E-10  0.17706074794E-10  0.12820732534E-10
  0.92450960000E-11  0.66388894667E-11  0.47472486863E-11  0.33800869916E-11
  0.23962363316E-11  0.16913112135E-11  0.11884624122E-11  0.83136368167E-12
  0.57891612655E-12  0.40126775831E-12  0.27683538858E-12  0.19008684196E-12
  0.12989716664E-12  0.88336098443E-13  0.59777957514E-13  0.40251431397E-13
  0.26966943371E-13  0.17974824147E-13  0.11919338673E-13  0.78625958133E-14
  0.51591406312E-14  0.33671106635E-14  0.21856299922E-14  0.14109296863E-14
  0.90576066401E-15  0.57818975808E-15  0.36698245566E-15  0.23158312382E-15
  0.14528592602E-15  0.90607292670E-16  0.56168557035E-16  0.34608359402E-16
  0.21193032477E-16  0.12897211967E-16  0.77992903196E-17  0.46863669909E-17
  0.27977214551E-17  0.16592972421E-17  0.97759635753E-18  0.57210309634E-18
  0.33253057270E-18  0.19195267873E-18  0.11003336057E-18
atomic/examples/pseudo-test/o.in0000644000077300007730000000061512341332535017505 0ustar  giannozzgiannozz &input
        title='O',
        zed=8.0,
        rel=0,
        beta=0.5,
        rlderiv=1.5,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02d0,
        nld=3,
        iswitch=2,
        dft='PBE',
 /
3
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  4.0  1
 &test
  file_pseudo='OPBE.RRKJ3.UPF',
  nconf=1,
 / 
2
2S  1  0  2.00  0.00  1.40  1.60  1
2P  2  1  4.00  0.00  1.40  1.60  1
atomic/examples/pseudo-test/test.job0000755000077300007730000000121012341332535020365 0ustar  giannozzgiannozz#!/bin/bash

work=./results
reference=./reference
. ../../../environment_variables
BIN_DIR=../../../bin

mkdir $work
rm -f $work/*

ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"

echo "ld1_command =" $ld1_command


if test -e difference ; then /bin/rm difference > /dev/null ; fi
touch difference

for atom in s ni rh al ga as o ; do
    $ld1_command < $atom.in > $work/$atom.out
    echo "diff -wib ./results/$atom.out ./reference/$atom.out" >> difference
    diff -wib $work/$atom.out $reference/ >> difference
done

/bin/rm ld1*.wfc ld1*.dlog 

# mv Garel.tm.UPF $work
# diff $work/Garel.tm.UPF $reference/Garel.tm.UPF   >> difference
atomic/examples/pseudo-test/Asrel.RRKJ3.UPF0000644000077300007730000065167112341332535021211 0ustar  giannozzgiannozz
Generated using Andrea Dal Corso code (rrkj3)                                   
Andrea Dal Corso   Generation date: 22Feb2004                                   
As                                                                              
    2        The Pseudo was generated with a Fully-Relativistic Calculation
  2.30000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
4S  1  0  2.00      2.20000000000      2.20000000000     -1.07447735457
4P  2  1  2.00      2.20000000000      2.20000000000     -0.40258743367
4P  2  1  1.00      2.20000000000      2.20000000000     -0.38195958010
4D  3  2  0.00      2.30000000000      2.30000000000      0.05000000000
4D  3  2  0.00      2.30000000000      2.30000000000      0.05000000000




   0                   Version Number
  As                   Element                                               
   NC                  Norm - Conserving pseudopotential
    F                  Nonlinear Core Correction
 SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
    5.00000000000      Z valence
  -12.38702273777      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
 1209                  Number of points in mesh
    3    3             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       4S  0  2.00
                       4P  1  2.00
                       4P  1  1.00




  
  2.76327868350E-05  2.79803645051E-05  2.83323141641E-05  2.86886908049E-05
  2.90495501119E-05  2.94149484703E-05  2.97849429742E-05  3.01595914360E-05
  3.05389523954E-05  3.09230851282E-05  3.13120496560E-05  3.17059067552E-05
  3.21047179669E-05  3.25085456061E-05  3.29174527716E-05  3.33315033562E-05
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  6.79656884693E-05  6.88205915881E-05  6.96862480644E-05  7.05627931587E-05
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  7.89648641942E-05  7.99581199119E-05  8.09638692485E-05  8.19822693544E-05
  8.30134793566E-05  8.40576603839E-05  8.51149755917E-05  8.61855901875E-05
  8.72696714572E-05  8.83673887906E-05  8.94789137083E-05  9.06044198883E-05
  9.17440831932E-05  9.28980816978E-05  9.40665957166E-05  9.52498078325E-05
  9.64479029245E-05  9.76610681977E-05  9.88894932114E-05  1.00133369910E-04
  1.01392892651E-04  1.02668258237E-04  1.03959665948E-04  1.05267317569E-04
  1.06591417422E-04  1.07932172400E-04  1.09289792000E-04  1.10664488353E-04
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  1.17801734651E-04  1.19283498061E-04  1.20783899761E-04  1.22303174192E-04
  1.23841558741E-04  1.25399293787E-04  1.26976622727E-04  1.28573792023E-04
  1.30191051235E-04  1.31828653064E-04  1.33486853388E-04  1.35165911305E-04
  1.36866089170E-04  1.38587652640E-04  1.40330870713E-04  1.42096015770E-04
  1.43883363619E-04  1.45693193535E-04  1.47525788310E-04  1.49381434289E-04
  1.51260421422E-04  1.53163043302E-04  1.55089597220E-04  1.57040384203E-04
  1.59015709066E-04  1.61015880457E-04  1.63041210906E-04  1.65092016877E-04
  1.67168618811E-04  1.69271341182E-04  1.71400512544E-04  1.73556465585E-04
  1.75739537177E-04  1.77950068429E-04  1.80188404742E-04  1.82454895859E-04
  1.84749895925E-04  1.87073763538E-04  1.89426861807E-04  1.91809558409E-04
  1.94222225644E-04  1.96665240498E-04  1.99138984695E-04  2.01643844764E-04
  2.04180212093E-04  2.06748482997E-04  2.09349058771E-04  2.11982345762E-04
  2.14648755426E-04  2.17348704394E-04  2.20082614540E-04  2.22850913042E-04
  2.25654032452E-04  2.28492410764E-04  2.31366491481E-04  2.34276723682E-04
  2.37223562098E-04  2.40207467178E-04  2.43228905163E-04  2.46288348160E-04
  2.49386274213E-04  2.52523167378E-04  2.55699517802E-04  2.58915821795E-04
  2.62172581913E-04  2.65470307030E-04  2.68809512422E-04  2.72190719848E-04
  2.75614457627E-04  2.79081260726E-04  2.82591670840E-04  2.86146236478E-04
  2.89745513047E-04  2.93390062942E-04  2.97080455631E-04  3.00817267746E-04
  3.04601083171E-04  3.08432493135E-04  3.12312096303E-04  3.16240498872E-04
  3.20218314662E-04  3.24246165216E-04  3.28324679892E-04  3.32454495968E-04
  3.36636258735E-04  3.40870621602E-04  3.45158246197E-04  3.49499802471E-04
  3.53895968800E-04  3.58347432094E-04  3.62854887903E-04  3.67419040527E-04
  3.72040603123E-04  3.76720297821E-04  3.81458855831E-04  3.86257017564E-04
  3.91115532742E-04  3.96035160517E-04  4.01016669592E-04  4.06060838338E-04
  4.11168454915E-04  4.16340317400E-04  4.21577233907E-04  4.26880022715E-04
  4.32249512394E-04  4.37686541939E-04  4.43191960897E-04  4.48766629500E-04
  4.54411418802E-04  4.60127210813E-04  4.65914898637E-04  4.71775386612E-04
  4.77709590450E-04  4.83718437384E-04  4.89802866308E-04  4.95963827926E-04
  5.02202284902E-04  5.08519212006E-04  5.14915596272E-04  5.21392437147E-04
  5.27950746651E-04  5.34591549534E-04  5.41315883434E-04  5.48124799042E-04
  5.55019360265E-04  5.62000644392E-04  5.69069742263E-04  5.76227758439E-04
  5.83475811375E-04  5.90815033594E-04  5.98246571863E-04  6.05771587377E-04
  6.13391255933E-04  6.21106768122E-04  6.28919329506E-04  6.36830160815E-04
  6.44840498133E-04  6.52951593090E-04  6.61164713062E-04  6.69481141366E-04
  6.77902177460E-04  6.86429137148E-04  6.95063352786E-04  7.03806173486E-04
  7.12658965334E-04  7.21623111594E-04  7.30700012934E-04  7.39891087637E-04
  7.49197771828E-04  7.58621519696E-04  7.68163803719E-04  7.77826114899E-04
  7.87609962993E-04  7.97516876745E-04  8.07548404132E-04  8.17706112600E-04
  8.27991589312E-04  8.38406441394E-04  8.48952296189E-04  8.59630801506E-04
  8.70443625886E-04  8.81392458853E-04  8.92479011185E-04  9.03705015178E-04
  9.15072224919E-04  9.26582416556E-04  9.38237388581E-04  9.50038962107E-04
  9.61988981154E-04  9.74089312936E-04  9.86341848155E-04  9.98748501294E-04
  1.01131121092E-03  1.02403193998E-03  1.03691267611E-03  1.04995543196E-03
  1.06316224548E-03  1.07653518026E-03  1.09007632586E-03  1.10378779810E-03
  1.11767173943E-03  1.13173031924E-03  1.14596573422E-03  1.16038020868E-03
  1.17497599490E-03  1.18975537351E-03  1.20472065382E-03  1.21987417419E-03
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  2.11309986917E+00  2.16634749214E+00  2.22093044931E+00  2.27688203621E+00
  2.33423607090E+00  2.39302747654E+00  2.45329180406E+00  2.51506559756E+00
  2.57838623490E+00  2.64329200725E+00  2.70982214798E+00  2.77801676162E+00
  2.84791707360E+00  2.91956511446E+00  2.99300406107E+00  3.06827807463E+00
  3.14543239466E+00  3.22451328206E+00  3.30556821099E+00  3.38864569787E+00
  3.47379544309E+00  3.56106834537E+00  3.65051647092E+00  3.74219317313E+00
  3.83615303769E+00  3.93245191362E+00  4.03114703225E+00  4.13229690941E+00
  4.23596144228E+00  4.34220199016E+00  4.45108125497E+00  4.56266348240E+00
  4.67701434948E+00  4.79420111752E+00  4.91429253224E+00  5.03735901733E+00
  5.16347251939E+00  5.29270673711E+00  5.42513696618E+00  5.56084028265E+00
  5.69989551868E+00  5.84238324128E+00  5.98838590244E+00  6.13798779700E+00
  6.29127508441E+00  6.44833590546E+00  6.60926033199E+00  6.77414045085E+00
  6.94307039285E+00  7.11614638069E+00  7.29346671406E+00  7.47513189045E+00
  7.66124456995E+00  7.85190964702E+00  8.04723429135E+00  8.24732796243E+00
  8.45230247269E+00  8.66227201486E+00  8.87735318937E+00  9.09766505536E+00
  9.32332917231E+00  9.55446961675E+00  9.79121303298E+00  1.00336886827E+01
  1.02820284297E+01  1.05363668505E+01  1.07968412067E+01  1.10635914918E+01
  1.13367604970E+01  1.16164937967E+01  1.19029398046E+01  1.21962498156E+01
  1.24965779927E+01  1.28040814332E+01  1.31189201791E+01  1.34412572348E+01
  1.37712585951E+01  1.41090932608E+01  1.44549332701E+01  1.48089536804E+01
  1.51713326222E+01  1.55422512757E+01  1.59218938816E+01  1.63104477667E+01
  1.67081033155E+01  1.71150539726E+01  1.75314962530E+01  1.79576296918E+01
  1.83936568702E+01  1.88397833543E+01  1.92962176814E+01  1.97631713498E+01
  2.02408587218E+01  2.07294970374E+01  2.12293063294E+01  2.17405093546E+01
  2.22633315545E+01  2.27980009501E+01  2.33447480809E+01  2.39038058772E+01
  2.44754095885E+01  2.50597966584E+01  2.56572065680E+01  2.62678807550E+01
  2.68920624053E+01  2.75299963248E+01  2.81819287446E+01  2.88481071404E+01
  2.95287800075E+01  3.02241966549E+01  3.09346069454E+01  3.16602610521E+01
  3.24014091551E+01  3.31583011781E+01  3.39311864225E+01  3.47203132557E+01
  3.55259287370E+01  3.63482782098E+01  3.71876049014E+01  3.80441494636E+01
  3.89181494991E+01  3.98098390648E+01  4.07194481082E+01  4.16472019309E+01
  4.25933205431E+01  4.35580180441E+01  4.45415019315E+01  4.55439723621E+01
  4.65656214109E+01  4.76066322311E+01  4.86671782040E+01  4.97474220388E+01
  5.08475147907E+01  5.19675948656E+01  5.31077869324E+01  5.42682007998E+01
  5.54489302245E+01  5.66500516420E+01  5.78716228629E+01  5.91136816543E+01
  6.03762442820E+01  6.16593039775E+01  6.29628292889E+01  6.42867623985E+01
  6.56310173101E+01  6.69954779907E+01  6.83799963726E+01  6.97843902935E+01
  7.12084413417E+01  7.26518925512E+01  7.41144460589E+01  7.55957605963E+01
  7.70954488847E+01  7.86130749484E+01  8.01481512371E+01  8.17001357094E+01
  8.32684287184E+01  8.48523698200E+01  8.64512344349E+01  8.80642303577E+01
  8.96904941842E+01  9.13290875465E+01  9.29789932519E+01  9.46391112877E+01
  9.63082546554E+01  9.79851451367E+01  9.96684088601E+01  1.01356571801E+02
  1.03048055139E+02  1.04741170486E+02  1.06434115062E+02  1.08124966708E+02
  1.09811678879E+02  1.11492075543E+02  1.13163846016E+02  1.14824539806E+02
  1.16471561410E+02  1.18102165154E+02  1.19713450083E+02  1.21302354909E+02
  1.22865653119E+02  1.24399948206E+02  1.25901669145E+02  1.27367066129E+02
  1.28792206604E+02  1.30172971750E+02  1.31505053367E+02  1.32783951354E+02
  1.34004971808E+02  1.35163225831E+02  1.36253629219E+02  1.37270903050E+02
  1.38209575366E+02  1.39063984073E+02  1.39828281138E+02  1.40496438332E+02
  1.41062254575E+02  1.41519365140E+02  1.41861252844E+02  1.42081261390E+02
  1.42172611144E+02  1.42128417424E+02  1.41941711601E+02  1.41605465181E+02
  1.41112617039E+02  1.40456104112E+02  1.39628895621E+02  1.38624031127E+02
  1.37434662561E+02  1.36054100358E+02  1.34475863942E+02  1.32693736568E+02
  1.30701824702E+02  1.28494621971E+02  1.26067077635E+02  1.23414669665E+02
  1.20533482171E+02  1.17420287149E+02  1.14072630240E+02  1.10488920127E+02
  1.06668521281E+02  1.02611849371E+02  9.83204688186E+01  9.37971917034E+01
  8.90461770929E+01  8.40730298641E+01  7.88848977720E+01  7.34905655080E+01
  6.79005443067E+01  6.21271554274E+01  5.61846058618E+01  5.00890542752E+01
  4.38586651970E+01  3.75136492954E+01  3.10762873960E+01  2.45709359302E+01
  1.80240112588E+01  1.14639503814E+01  4.92114544807E+00 -1.57215056335E+00
 -7.98194947118E+00 -1.42726874101E+01 -2.04074205621E+01 -2.63480593725E+01
 -3.20556432771E+01 -3.74906577042E+01 -4.26133948178E+01 -4.73843590667E+01
 -5.17647181145E+01 -5.57167992584E+01 -5.92046306855E+01 -6.21945263038E+01
 -6.46557119136E+01 -6.65609895576E+01 -6.78874357394E+01 -6.86171278459E+01
 -6.87378916750E+01 -6.82440611972E+01 -6.71372397459E+01 -6.54270496232E+01
 -6.31318545510E+01 -6.02794365856E+01 -5.69076058779E+01 -5.30647180723E+01
 -4.88100700990E+01 -4.42141406196E+01 -3.93586363756E+01 -3.43363001359E+01
 -2.92504298120E+01 -2.42140515082E+01 -1.93486818530E+01 -1.47826068195E+01
 -1.06485946000E+01 -7.08095785258E+00 -4.21179743565E+00 -2.16695496893E+00
 -1.05532616676E+00 -1.01185286097E+00 -1.70671050493E+00 -9.54859124689E-01
 -2.97041022712E-01 -4.08136244112E-02  6.26754887183E-04  5.96800431156E-04
  5.98963921121E-04  5.95535143725E-04  5.90504180707E-04  5.83710752117E-04
  5.75391312133E-04
  
  
    3                  Number of nonzero Dij
    1    1  1.87545398960E-01
    2    2  1.97311903360E-03
    3    3  8.56521819762E-03
  




4S    0  2.00          Wavefunction
  2.00334058152E-06  2.02853950438E-06  2.05405539070E-06  2.07989222737E-06
  2.10605405146E-06  2.13254495081E-06  2.15936906467E-06  2.18653058436E-06
  2.21403375394E-06  2.24188287082E-06  2.27008228649E-06  2.29863640717E-06
  2.32754969450E-06  2.35682666624E-06  2.38647189697E-06  2.41649001883E-06
  2.44688572222E-06  2.47766375651E-06  2.50882893084E-06  2.54038611485E-06
  2.57234023939E-06  2.60469629738E-06  2.63745934451E-06  2.67063450008E-06
  2.70422694778E-06  2.73824193649E-06  2.77268478113E-06  2.80756086346E-06
  2.84287563296E-06  2.87863460761E-06  2.91484337485E-06  2.95150759235E-06
  2.98863298900E-06  3.02622536570E-06  3.06429059634E-06  3.10283462871E-06
  3.14186348538E-06  3.18138326469E-06  3.22140014170E-06  3.26192036912E-06
  3.30295027833E-06  3.34449628034E-06  3.38656486680E-06  3.42916261101E-06
  3.47229616897E-06  3.51597228038E-06  3.56019776973E-06  3.60497954735E-06
  3.65032461048E-06  3.69624004439E-06  3.74273302346E-06  3.78981081232E-06
  3.83748076698E-06  3.88575033597E-06  3.93462706152E-06  3.98411858071E-06
  4.03423262671E-06  4.08497702993E-06  4.13635971932E-06  4.18838872352E-06
  4.24107217217E-06  4.29441829719E-06  4.34843543401E-06  4.40313202294E-06
  4.45851661044E-06  4.51459785047E-06  4.57138450584E-06  4.62888544960E-06
  4.68710966640E-06  4.74606625390E-06  4.80576442419E-06  4.86621350526E-06
  4.92742294239E-06  4.98940229970E-06  5.05216126161E-06  5.11570963435E-06
  5.18005734748E-06  5.24521445549E-06  5.31119113932E-06  5.37799770797E-06
  5.44564460013E-06  5.51414238576E-06  5.58350176782E-06  5.65373358386E-06
  5.72484880776E-06  5.79685855144E-06  5.86977406658E-06  5.94360674642E-06
  6.01836812746E-06  6.09406989136E-06  6.17072386669E-06  6.24834203080E-06
  6.32693651174E-06  6.40651959005E-06  6.48710370080E-06  6.56870143543E-06
  6.65132554379E-06  6.73498893609E-06  6.81970468494E-06  6.90548602738E-06
  6.99234636695E-06  7.08029927578E-06  7.16935849674E-06  7.25953794554E-06
  7.35085171295E-06  7.44331406696E-06  7.53693945505E-06  7.63174250643E-06
  7.72773803429E-06  7.82494103819E-06  7.92336670633E-06  8.02303041799E-06
  8.12394774586E-06  8.22613445855E-06  8.32960652298E-06  8.43438010693E-06
  8.54047158156E-06  8.64789752392E-06  8.75667471961E-06  8.86682016535E-06
  8.97835107166E-06  9.09128486555E-06  9.20563919321E-06  9.32143192284E-06
  9.43868114735E-06  9.55740518726E-06  9.67762259353E-06  9.79935215046E-06
  9.92261287864E-06  1.00474240379E-05  1.01738051304E-05  1.03017759034E-05
  1.04313563528E-05  1.05625667260E-05  1.06954275248E-05  1.08299595093E-05
  1.09661837004E-05  1.11041213836E-05  1.12437941120E-05  1.13852237100E-05
  1.15284322763E-05  1.16734421877E-05  1.18202761025E-05  1.19689569640E-05
  1.21195080039E-05  1.22719527465E-05  1.24263150116E-05  1.25826189189E-05
  1.27408888914E-05  1.29011496592E-05  1.30634262637E-05  1.32277440612E-05
  1.33941287268E-05  1.35626062588E-05  1.37332029823E-05  1.39059455537E-05
  1.40808609647E-05  1.42579765463E-05  1.44373199736E-05  1.46189192697E-05
  1.48028028100E-05  1.49889993272E-05  1.51775379150E-05  1.53684480335E-05
  1.55617595130E-05  1.57575025593E-05  1.59557077580E-05  1.61564060794E-05
  1.63596288835E-05  1.65654079247E-05  1.67737753569E-05  1.69847637383E-05
  1.71984060368E-05  1.74147356350E-05  1.76337863352E-05  1.78555923653E-05
  1.80801883833E-05  1.83076094835E-05  1.85378912015E-05  1.87710695199E-05
  1.90071808738E-05  1.92462621570E-05  1.94883507271E-05  1.97334844115E-05
  1.99817015138E-05  2.02330408191E-05  2.04875416005E-05  2.07452436251E-05
  2.10061871604E-05  2.12704129801E-05  2.15379623711E-05  2.18088771394E-05
  2.20831996172E-05  2.23609726689E-05  2.26422396981E-05  2.29270446547E-05
  2.32154320412E-05  2.35074469199E-05  2.38031349200E-05  2.41025422448E-05
  2.44057156785E-05  2.47127025942E-05  2.50235509607E-05  2.53383093501E-05
  2.56570269458E-05  2.59797535498E-05  2.63065395903E-05  2.66374361302E-05
  2.69724948748E-05  2.73117681794E-05  2.76553090583E-05  2.80031711925E-05
  2.83554089384E-05  2.87120773362E-05  2.90732321182E-05  2.94389297182E-05
  2.98092272796E-05  3.01841826649E-05  3.05638544643E-05  3.09483020051E-05
  3.13375853610E-05  3.17317653613E-05  3.21309036007E-05  3.25350624486E-05
  3.29443050591E-05  3.33586953806E-05  3.37782981663E-05  3.42031789837E-05
  3.46334042253E-05  3.50690411188E-05  3.55101577376E-05  3.59568230116E-05
  3.64091067376E-05  3.68670795908E-05  3.73308131353E-05  3.78003798355E-05
  3.82758530677E-05  3.87573071310E-05  3.92448172593E-05  3.97384596332E-05
  4.02383113914E-05  4.07444506434E-05  4.12569564810E-05  4.17759089914E-05
  4.23013892691E-05  4.28334794291E-05  4.33722626193E-05  4.39178230338E-05
  4.44702459258E-05  4.50296176214E-05  4.55960255326E-05  4.61695581711E-05
  4.67503051624E-05  4.73383572595E-05  4.79338063573E-05  4.85367455068E-05
  4.91472689298E-05  4.97654720337E-05  5.03914514262E-05  5.10253049305E-05
  5.16671316007E-05  5.23170317373E-05  5.29751069026E-05  5.36414599371E-05
  5.43161949749E-05  5.49994174608E-05  5.56912341662E-05  5.63917532060E-05
  5.71010840554E-05  5.78193375675E-05  5.85466259898E-05  5.92830629827E-05
  6.00287636366E-05  6.07838444902E-05  6.15484235487E-05  6.23226203023E-05
  6.31065557448E-05  6.39003523926E-05  6.47041343041E-05  6.55180270986E-05
  6.63421579765E-05  6.71766557388E-05  6.80216508077E-05  6.88772752466E-05
  6.97436627808E-05  7.06209488190E-05  7.15092704739E-05  7.24087665836E-05
  7.33195777342E-05  7.42418462806E-05  7.51757163700E-05  7.61213339635E-05
  7.70788468596E-05  7.80484047171E-05  7.90301590786E-05  8.00242633941E-05
  8.10308730454E-05  8.20501453700E-05  8.30822396861E-05  8.41273173176E-05
  8.51855416189E-05  8.62570780011E-05  8.73420939577E-05  8.84407590907E-05
  8.95532451374E-05  9.06797259974E-05  9.18203777595E-05  9.29753787297E-05
  9.41449094590E-05  9.53291527719E-05  9.65282937946E-05  9.77425199847E-05
  9.89720211602E-05  1.00216989529E-04  1.01477619721E-04  1.02754108814E-04
  1.04046656372E-04  1.05355464468E-04  1.06680737722E-04  1.08022683333E-04
  1.09381511106E-04  1.10757433491E-04  1.12150665614E-04  1.13561425310E-04
  1.14989933158E-04  1.16436412517E-04  1.17901089558E-04  1.19384193303E-04
  1.20885955659E-04  1.22406611455E-04  1.23946398477E-04  1.25505557510E-04
  1.27084332372E-04  1.28682969953E-04  1.30301720255E-04  1.31940836431E-04
  1.33600574823E-04  1.35281195007E-04  1.36982959827E-04  1.38706135444E-04
  1.40450991371E-04  1.42217800521E-04  1.44006839247E-04  1.45818387386E-04
  1.47652728304E-04  1.49510148940E-04  1.51390939851E-04  1.53295395259E-04
  1.55223813096E-04  1.57176495053E-04  1.59153746625E-04  1.61155877163E-04
  1.63183199917E-04  1.65236032094E-04  1.67314694900E-04  1.69419513594E-04
  1.71550817542E-04  1.73708940264E-04  1.75894219493E-04  1.78106997222E-04
  1.80347619764E-04  1.82616437801E-04  1.84913806445E-04  1.87240085294E-04
  1.89595638482E-04  1.91980834748E-04  1.94396047484E-04  1.96841654802E-04
  1.99318039588E-04  2.01825589570E-04  2.04364697372E-04  2.06935760582E-04
  2.09539181813E-04  2.12175368768E-04  2.14844734304E-04  2.17547696498E-04
  2.20284678716E-04  2.23056109676E-04  2.25862423523E-04  2.28704059890E-04
  2.31581463977E-04  2.34495086615E-04  2.37445384343E-04  2.40432819480E-04
  2.43457860197E-04  2.46520980594E-04  2.49622660776E-04  2.52763386930E-04
  2.55943651404E-04  2.59163952782E-04  2.62424795970E-04  2.65726692275E-04
  2.69070159485E-04  2.72455721957E-04  2.75883910697E-04  2.79355263450E-04
  2.82870324784E-04  2.86429646180E-04  2.90033786119E-04  2.93683310177E-04
  2.97378791110E-04  3.01120808953E-04  3.04909951113E-04  3.08746812462E-04
  3.12631995436E-04  3.16566110133E-04  3.20549774414E-04  3.24583613999E-04
  3.28668262577E-04  3.32804361902E-04  3.36992561904E-04  3.41233520793E-04
  3.45527905167E-04  3.49876390123E-04  3.54279659368E-04  3.58738405331E-04
  3.63253329276E-04  3.67825141424E-04  3.72454561063E-04  3.77142316672E-04
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  1.27562878521E-20  6.96722571857E-21  3.77622396135E-21  2.03084095090E-21
  1.08360717153E-21  5.73591317474E-22  3.01178811211E-22  1.56853158593E-22
  8.10148132393E-23  4.14947026763E-23  2.10732785490E-23  1.06105130608E-23
  5.29612833266E-24  2.62029916067E-24  1.28488820139E-24  6.24385930792E-25
  3.00652475842E-25  1.43433419543E-25  6.77889904633E-26  3.17351052866E-26
  1.47143389586E-26  6.75630152737E-27  3.07178986444E-27  1.38272012234E-27
  6.16144779892E-28  2.71757599388E-28  1.18624688057E-28  5.12396618802E-29
  2.18986742999E-29  9.25873555491E-30  3.87212154287E-30  1.60158556381E-30
  6.55080757808E-31  2.64924414260E-31  1.05917984371E-31  4.18577018941E-32
  1.63484121612E-32  6.30966175373E-33  2.40603450632E-33  9.06352318821E-34
  3.37229065181E-34  1.23913374025E-34  4.49581299388E-35  1.61037100447E-35
  5.69378679124E-36  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
4P    1  2.00          Wavefunction
  1.92713885434E-10  1.97592460674E-10  2.02594537634E-10  2.07723242775E-10
  2.12981781706E-10  2.18373441183E-10  2.23901591171E-10  2.29569686942E-10
  2.35381271240E-10  2.41339976496E-10  2.47449527094E-10  2.53713741702E-10
  2.60136535658E-10  2.66721923418E-10  2.73474021063E-10  2.80397048874E-10
  2.87495333968E-10  2.94773313006E-10  3.02235534961E-10  3.09886663964E-10
  3.17731482221E-10  3.25774892997E-10  3.34021923688E-10  3.42477728955E-10
  3.51147593952E-10  3.60036937627E-10  3.69151316109E-10  3.78496426181E-10
  3.88078108842E-10  3.97902352955E-10  4.07975298993E-10  4.18303242875E-10
  4.28892639901E-10  4.39750108790E-10  4.50882435814E-10  4.62296579039E-10
  4.73999672676E-10  4.85999031541E-10  4.98302155622E-10  5.10916734774E-10
  5.23850653518E-10  5.37111995975E-10  5.50709050917E-10  5.64650316944E-10
  5.78944507803E-10  5.93600557827E-10  6.08627627527E-10  6.24035109308E-10
  6.39832633349E-10  6.56030073618E-10  6.72637554041E-10  6.89665454834E-10
  7.07124418991E-10  7.25025358932E-10  7.43379463327E-10  7.62198204090E-10
  7.81493343546E-10  8.01276941785E-10  8.21561364202E-10  8.42359289219E-10
  8.63683716219E-10  8.85547973661E-10  9.07965727419E-10  9.30950989320E-10
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  2.86753094278E-09  2.94012283497E-09  3.01455239969E-09  3.09086615785E-09
  3.16911180804E-09  3.24933825634E-09  3.33159564690E-09  3.41593539326E-09
  3.50241021052E-09  3.59107414825E-09  3.68198262431E-09  3.77519245946E-09
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  6.38180755610E-09  6.54336378726E-09  6.70900983408E-09  6.87884923074E-09
  7.05298813240E-09  7.23153538157E-09  7.41460257610E-09  7.60230413897E-09
  7.79475738978E-09  7.99208261810E-09  8.19440315864E-09  8.40184546835E-09
  8.61453920544E-09  8.83261731045E-09  9.05621608932E-09  9.28547529859E-09
  9.52053823275E-09  9.76155181382E-09  1.00086666832E-08  1.02620372957E-08
  1.05218220162E-08  1.07881832188E-08  1.10612873878E-08  1.13413052223E-08
  1.16284117426E-08  1.19227863997E-08  1.22246131873E-08  1.25340807571E-08
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  1.42029743035E-08  1.45625243282E-08  1.49311764060E-08  1.53091609565E-08
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  1.73475521794E-08  1.77867075809E-08  1.82369802558E-08  1.86986516392E-08
  1.91720102908E-08  1.96573520754E-08  2.01549803475E-08  2.06652061410E-08
  2.11883483639E-08  2.17247339971E-08  2.22746982995E-08  2.28385850166E-08
  2.34167465962E-08  2.40095444083E-08  2.46173489710E-08  2.52405401821E-08
  2.58795075567E-08  2.65346504703E-08  2.72063784089E-08  2.78951112244E-08
  2.86012793976E-08  2.93253243069E-08  3.00676985041E-08  3.08288659975E-08
  3.16093025420E-08  3.24094959361E-08  3.32299463270E-08  3.40711665233E-08
  3.49336823155E-08  3.58180328042E-08  3.67247707378E-08  3.76544628575E-08
  3.86076902514E-08  3.95850487183E-08  4.05871491395E-08  4.16146178610E-08
  4.26680970845E-08  4.37482452697E-08  4.48557375448E-08  4.59912661292E-08
  4.71555407659E-08  4.83492891651E-08  4.95732574593E-08  5.08282106693E-08
  5.21149331824E-08  5.34342292430E-08  5.47869234550E-08  5.61738612972E-08
  5.75959096521E-08  5.90539573470E-08  6.05489157105E-08  6.20817191413E-08
  6.36533256928E-08  6.52647176714E-08  6.69169022509E-08  6.86109121020E-08
  7.03478060375E-08  7.21286696741E-08  7.39546161112E-08  7.58267866267E-08
  7.77463513898E-08  7.97145101929E-08  8.17324932013E-08  8.38015617224E-08
  8.59230089934E-08  8.80981609904E-08  9.03283772566E-08  9.26150517524E-08
  9.49596137266E-08  9.73635286096E-08  9.98282989293E-08  1.02355465251E-07
  1.04946607139E-07  1.07603344144E-07  1.10327336818E-07  1.13120287749E-07
  1.15983942626E-07  1.18920091331E-07  1.21930569056E-07  1.25017257453E-07
  1.28182085809E-07  1.31427032248E-07  1.34754124973E-07  1.38165443532E-07
  1.41663120116E-07  1.45249340893E-07  1.48926347374E-07  1.52696437815E-07
  1.56561968653E-07  1.60525355978E-07  1.64589077045E-07  1.68755671821E-07
  1.73027744570E-07  1.77407965489E-07  1.81899072367E-07  1.86503872303E-07
  1.91225243458E-07  1.96066136855E-07  2.01029578221E-07  2.06118669881E-07
  2.11336592699E-07  2.16686608058E-07  2.22172059908E-07  2.27796376851E-07
  2.33563074285E-07  2.39475756600E-07  2.45538119433E-07  2.51753951979E-07
  2.58127139354E-07  2.64661665030E-07  2.71361613321E-07  2.78231171935E-07
  2.85274634596E-07  2.92496403722E-07  2.99900993181E-07  3.07493031112E-07
  3.15277262816E-07  3.23258553723E-07  3.31441892433E-07  3.39832393833E-07
  3.48435302297E-07  3.57255994963E-07  3.66299985089E-07  3.75572925509E-07
  3.85080612155E-07  3.94828987690E-07  4.04824145215E-07  4.15072332080E-07
  4.25579953792E-07  4.36353578014E-07  4.47399938673E-07  4.58725940167E-07
  4.70338661683E-07  4.82245361620E-07  4.94453482129E-07  5.06970653759E-07
  5.19804700232E-07  5.32963643332E-07  5.46455707917E-07  5.60289327061E-07
  5.74473147328E-07  5.89016034171E-07  6.03927077480E-07  6.19215597258E-07
  6.34891149450E-07  6.50963531914E-07  6.67442790550E-07  6.84339225570E-07
  7.01663397948E-07  7.19426136012E-07  7.37638542216E-07  7.56312000080E-07
  7.75458181307E-07  7.95089053075E-07  8.15216885519E-07  8.35854259402E-07
  8.57014073977E-07  8.78709555052E-07  9.00954263255E-07  9.23762102511E-07
  9.47147328735E-07  9.71124558740E-07  9.95708779378E-07  1.02091535690E-06
  1.04676004658E-06  1.07325900252E-06  1.10042878782E-06  1.12828638485E-06
  1.15684920593E-06  1.18613510418E-06  1.21616238469E-06  1.24694981595E-06
  1.27851664161E-06  1.31088259249E-06  1.34406789890E-06  1.37809330331E-06
  1.41298007333E-06  1.44875001495E-06  1.48542548623E-06  1.52302941122E-06
  1.56158529435E-06  1.60111723508E-06  1.64164994296E-06  1.68320875314E-06
  1.72581964211E-06  1.76950924403E-06  1.81430486731E-06  1.86023451173E-06
  1.90732688591E-06  1.95561142529E-06  2.00511831048E-06  2.05587848620E-06
  2.10792368054E-06  2.16128642487E-06  2.21600007414E-06  2.27209882771E-06
  2.32961775078E-06  2.38859279629E-06  2.44906082738E-06  2.51105964045E-06
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  3.14466397952E-06  3.22427242251E-06  3.30589620873E-06  3.38958635919E-06
  3.47539518663E-06  3.56337632821E-06  3.65358477907E-06  3.74607692667E-06
  3.84091058610E-06  3.93814503618E-06  4.03784105657E-06  4.14006096573E-06
  4.24486865989E-06  4.35232965302E-06  4.46251111778E-06  4.57548192754E-06
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  3.15392880717E-03  3.23463297141E-03  3.31742385554E-03  3.40235648490E-03
  3.48948738752E-03  3.57887463751E-03  3.67057789987E-03  3.76465847666E-03
  3.86117935463E-03  3.96020525437E-03  4.06180268100E-03  4.16603997646E-03
  4.27298737348E-03  4.38271705122E-03  4.49530319274E-03  4.61082204430E-03
  4.72935197651E-03  4.85097354754E-03  4.97576956824E-03  5.10382516951E-03
  5.23522787172E-03  5.37006765645E-03  5.50843704056E-03  5.65043115268E-03
  5.79614781213E-03  5.94568761052E-03  6.09915399599E-03  6.25665336014E-03
  6.41829512796E-03  6.58419185060E-03  6.75445930128E-03  6.92921657436E-03
  7.10858618761E-03  7.29269418803E-03  7.48167026102E-03  7.67564784330E-03
  7.87476423948E-03  8.07916074266E-03  8.28898275887E-03  8.50437993584E-03
  8.72550629591E-03  8.95252037351E-03  9.18558535716E-03  9.42486923623E-03
  9.67054495260E-03  9.92279055739E-03  1.01817893730E-02  1.04477301603E-02
  1.07208072919E-02  1.10012209305E-02  1.12891772139E-02  1.15848884457E-02
  1.18885732922E-02  1.22004569866E-02  1.25207715391E-02  1.28497559541E-02
  1.31876564551E-02  1.35347267166E-02  1.38912281031E-02  1.42574299171E-02
  1.46336096537E-02  1.50200532649E-02  1.54170554312E-02  1.58249198426E-02
  1.62439594885E-02  1.66744969564E-02  1.71168647405E-02  1.75714055598E-02
  1.80384726857E-02  1.85184302805E-02  1.90116537455E-02  1.95185300802E-02
  2.00394582518E-02  2.05748495762E-02  2.11251281097E-02  2.16907310525E-02
  2.22721091636E-02  2.28697271874E-02  2.34840642921E-02  2.41156145203E-02
  2.47648872518E-02  2.54324076784E-02  2.61187172909E-02  2.68243743790E-02
  2.75499545428E-02  2.82960512173E-02  2.90632762086E-02  2.98522602428E-02
  3.06636535259E-02  3.14981263169E-02  3.23563695114E-02  3.32390952365E-02
  3.41470374567E-02  3.50809525904E-02  3.60416201354E-02  3.70298433044E-02
  3.80464496685E-02  3.90922918080E-02  4.01682479707E-02  4.12752227347E-02
  4.24141476764E-02  4.35859820413E-02  4.47917134159E-02  4.60323584004E-02
  4.73089632785E-02  4.86226046840E-02  4.99743902609E-02  5.13654593147E-02
  5.27969834533E-02  5.42701672125E-02  5.57862486656E-02  5.73465000111E-02
  5.89522281367E-02  6.06047751545E-02  6.23055189032E-02  6.40558734134E-02
  6.58572893293E-02  6.77112542832E-02  6.96192932154E-02  7.15829686340E-02
  7.36038808076E-02  7.56836678840E-02  7.78240059269E-02  8.00266088616E-02
  8.22932283233E-02  8.46256533954E-02  8.70257102310E-02  8.94952615455E-02
  9.20362059689E-02  9.46504772473E-02  9.73400432809E-02  1.00106904985E-01
  1.02953094960E-01  1.05880675960E-01  1.08891739135E-01  1.11988402048E-01
  1.15172806430E-01  1.18447115674E-01  1.21813512042E-01  1.25274193565E-01
  1.28831370622E-01  1.32487262181E-01  1.36244091669E-01  1.40104082469E-01
  1.44069453015E-01  1.48142411455E-01  1.52325149883E-01  1.56619838094E-01
  1.61028616865E-01  1.65553590725E-01  1.70196820196E-01  1.74960313498E-01
  1.79846017679E-01  1.84855809176E-01  1.89991483767E-01  1.95254745917E-01
  2.00647197501E-01  2.06170325884E-01  2.11825491367E-01  2.17613913982E-01
  2.23536659634E-01  2.29594625603E-01  2.35788525406E-01  2.42118873032E-01
  2.48585966567E-01  2.55189871237E-01  2.61930401901E-01  2.68807105020E-01
  2.75819240166E-01  2.82965761117E-01  2.90245296601E-01  2.97656130772E-01
  3.05196183497E-01  3.12862990556E-01  3.20653683870E-01  3.28564971869E-01
  3.36593120150E-01  3.44733932572E-01  3.52982732952E-01  3.61334347551E-01
  3.69783088545E-01  3.78322738689E-01  3.86946537417E-01  3.95647168606E-01
  4.04416750281E-01  4.13246826524E-01  4.22128361876E-01  4.31051738541E-01
  4.40006756691E-01  4.48982638199E-01  4.57968034115E-01  4.66951036231E-01
  4.75919193027E-01  4.84859530360E-01  4.93758577167E-01  5.02602396499E-01
  5.11376622154E-01  5.20066501144E-01  5.28656942203E-01  5.37132570503E-01
  5.45477788671E-01  5.53676844156E-01  5.61713902902E-01  5.69573129209E-01
  5.77238771551E-01  5.84695254033E-01  5.91927273004E-01  5.98919898255E-01
  6.05658678039E-01  6.12129747021E-01  6.18319936063E-01  6.24216882597E-01
  6.29809140121E-01  6.35086285162E-01  6.40039019861E-01  6.44659268106E-01
  6.48940262954E-01  6.52876622893E-01  6.56464414296E-01  6.59701197265E-01
  6.62586051948E-01  6.65119582254E-01  6.67303893895E-01  6.69142543616E-01
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  6.20419144533E-01  6.15128461577E-01  6.09622264863E-01  6.03907311777E-01
  5.97990480023E-01  5.91878758410E-01  5.85579237674E-01  5.79099101338E-01
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  3.80102415648E-01  3.71535892250E-01  3.62986745204E-01  3.54461434102E-01
  3.45966290856E-01  3.37507513904E-01  3.29091162564E-01  3.20723151542E-01
  3.12409245591E-01  3.04155054338E-01  2.95966027280E-01  2.87847448965E-01
  2.79804434362E-01  2.71841924434E-01  2.63964681921E-01  2.56177287346E-01
  2.48484135257E-01  2.40889430710E-01  2.33397186016E-01  2.26011217745E-01
  2.18735144025E-01  2.11572382121E-01  2.04526146319E-01  1.97599446128E-01
  1.90795084802E-01  1.84115658197E-01  1.77563553966E-01  1.71140951114E-01
  1.64849819900E-01  1.58691922112E-01  1.52668811704E-01  1.46781835815E-01
  1.41032136154E-01  1.35420650767E-01  1.29948116187E-01  1.24615069948E-01
  1.19421853480E-01  1.14368615373E-01  1.09455314994E-01  1.04681726472E-01
  1.00047443018E-01  9.55518815812E-02  9.11942878335E-02  8.69737414550E-02
  8.28891617189E-02  7.89393133498E-02  7.51228126435E-02  7.14381338256E-02
  6.78836156316E-02  6.44574680843E-02  6.11577794501E-02  5.79825233484E-02
  5.49295659919E-02  5.19966735342E-02  4.91815194993E-02  4.64816922694E-02
  4.38947026057E-02  4.14179911771E-02  3.90489360738E-02  3.67848602794E-02
  3.46230390795E-02  3.25607073824E-02  3.05950669306E-02  2.87232933792E-02
  2.69425432227E-02  2.52499605493E-02  2.36426836037E-02  2.21178511415E-02
  2.06726085589E-02  1.93041137827E-02  1.80095429075E-02  1.67860955672E-02
  1.56310000319E-02  1.45415180198E-02  1.35149492170E-02  1.25486355000E-02
  1.16399648557E-02  1.07863749961E-02  9.98535666694E-03  9.23445664906E-03
  8.53128045561E-03  7.87349472615E-03  7.25882932284E-03  6.68507913333E-03
  6.15010558705E-03  5.65183789227E-03  5.18827400217E-03  4.75748131944E-03
  4.35759714943E-03  3.98682891260E-03  3.64345412781E-03  3.32582017838E-03
  3.03234387322E-03  2.76151081601E-03  2.51187459519E-03  2.28205580812E-03
  2.07074093260E-03  1.87668105909E-03  1.69869049682E-03  1.53564526688E-03
  1.38648149522E-03  1.25019371817E-03  1.12583311270E-03  1.01250566345E-03
  9.09370278035E-04  8.15636861532E-04  7.30564360847E-04  6.53458788847E-04
  5.83671237756E-04  5.20595890641E-04  4.63668039256E-04  4.12362115882E-04
  3.66189746155E-04  3.24697829061E-04  2.87466653295E-04  2.54109296802E-04
  2.24279511997E-04  1.97646169150E-04  1.73903527541E-04  1.52770995429E-04
  1.33991478314E-04  1.17329797180E-04  1.02571177057E-04  8.95198058972E-05
  7.79974634618E-05  6.78422196401E-05  5.89072013675E-05  5.10594270508E-05
  4.41787072032E-05  3.81566097820E-05  3.28954885507E-05  2.83075726252E-05
  2.43141152280E-05  2.08445995600E-05  1.78359996031E-05  1.52320935879E-05
  1.29828278085E-05  1.10437284206E-05  9.37535884190E-06  7.94282036186E-06
  6.71529357993E-06  5.66561830945E-06  4.76990962012E-06  4.00720773581E-06
  3.35915955995E-06  2.80972966381E-06  2.34493864423E-06  1.95262683483E-06
  1.62224143697E-06  1.34464522385E-06  1.11194506024E-06  9.17338572828E-07
  7.54977398396E-07  6.19845530996E-07  5.07651381679E-07  4.14732256392E-07
  3.37970047575E-07  2.74717022897E-07  2.22730679678E-07  1.80116715676E-07
  1.45279245706E-07  1.16877468782E-07  9.37880620738E-08  7.50726457857E-08
  5.99497272411E-08  4.77705929931E-08  3.79986749792E-08  3.01919708582E-08
  2.39881501983E-08  1.90028819630E-08  1.50087099522E-08  1.18182182536E-08
  9.27745279661E-09  7.26033662729E-09  5.66394409380E-09  4.40451488272E-09
  3.41410315690E-09  2.63776998168E-09  2.03123887170E-09  1.55894472521E-09
  1.19241572156E-09  9.08936024942E-10  6.90444447987E-10  5.22630664384E-10
  3.94196200811E-10  2.96252360931E-10  2.21831511238E-10  1.65491858293E-10
  1.22999033266E-10  9.10705319356E-11  6.71713906936E-11  4.93514615097E-11
  3.61163260990E-11  2.63253024951E-11  1.91111820783E-11  1.38173242487E-11
  9.94855793185E-12  7.13301909849E-12  5.09261341508E-12  3.62025209274E-12
  2.56238342642E-12  1.80564655374E-12  1.26671967837E-12  8.84632639949E-13
  6.14971915578E-13  4.25532162904E-13  2.93068317312E-13  2.00881060122E-13
  1.37030328693E-13  9.30198453898E-14  6.28331772835E-14  4.22308551702E-14
  2.82403965473E-14  1.87881507056E-14  1.24348780551E-14  8.18681254182E-15
  5.36136276642E-15  3.49215429843E-15  2.26224700801E-15  1.45742126574E-15
  9.33680744531E-16  5.94770311206E-16  3.76709623693E-16  2.37213437177E-16
  1.48496147183E-16  9.24064324723E-17  5.71567763386E-17  3.51381368686E-17
  2.14685037108E-17  1.30347590359E-17  7.86408390084E-18  4.71413977970E-18
  2.80757139536E-18  1.66110699157E-18  9.76262950800E-19  5.69904285902E-19
  3.30419751768E-19  1.90248668630E-19  1.08775456694E-19  6.17526369272E-20
  3.48061958485E-20  1.94757746764E-20  1.08175827952E-20  5.96379482442E-21
  3.26310694094E-21  1.77180010268E-21  9.54621201422E-22  5.10314578318E-22
  2.70640319754E-22  1.42380718677E-22  7.42967838448E-23  3.84507164747E-23
  1.97337365055E-23  1.00424340850E-23  5.06695640188E-24  2.53446916884E-24
  1.25664061142E-24  6.17548928171E-25  3.00759408908E-25  1.45146108510E-25
  6.94032854144E-26  3.28770339856E-26  1.54273763280E-26  7.17012273959E-27
  3.30022660109E-27
4P    1  1.00          Wavefunction
  1.68807692303E-10  1.73081079383E-10  1.77462647772E-10  1.81955136093E-10
  1.86561352298E-10  1.91284175421E-10  1.96126557381E-10  2.01091524824E-10
  2.06182181017E-10  2.11401707785E-10  2.16753367502E-10  2.22240505131E-10
  2.27866550311E-10  2.33635019502E-10  2.39549518187E-10  2.45613743119E-10
  2.51831484637E-10  2.58206629031E-10  2.64743160974E-10  2.71445166012E-10
  2.78316833116E-10  2.85362457300E-10  2.92586442311E-10  2.99993303374E-10
  3.07587670018E-10  3.15374288969E-10  3.23358027118E-10  3.31543874562E-10
  3.39936947720E-10  3.48542492538E-10  3.57365887762E-10  3.66412648299E-10
  3.75688428671E-10  3.85199026542E-10  3.94950386345E-10  4.04948602998E-10
  4.15199925711E-10  4.25710761896E-10  4.36487681166E-10  4.47537419449E-10
  4.58866883188E-10  4.70483153670E-10  4.82393491440E-10  4.94605340847E-10
  5.07126334696E-10  5.19964299015E-10  5.33127257949E-10  5.46623438778E-10
  5.60461277052E-10  5.74649421873E-10  5.89196741291E-10  6.04112327856E-10
  6.19405504296E-10  6.35085829342E-10  6.51163103709E-10  6.67647376218E-10
  6.84548950074E-10  7.01878389313E-10  7.19646525398E-10  7.37864463993E-10
  7.56543591902E-10  7.75695584190E-10  7.95332411474E-10  8.15466347412E-10
  8.36109976369E-10  8.57276201286E-10  8.78978251742E-10  9.01229692226E-10
  9.24044430612E-10  9.47436726857E-10  9.71421201905E-10  9.96012846837E-10
  1.02122703223E-09  1.04707951777E-09  1.07358646211E-09  1.10076443294E-09
  1.12863041739E-09  1.15720183260E-09  1.18649653664E-09  1.21653283965E-09
  1.24732951531E-09  1.27890581253E-09  1.31128146752E-09  1.34447671614E-09
  1.37851230649E-09  1.41340951192E-09  1.44919014433E-09  1.48587656777E-09
  1.52349171246E-09  1.56205908908E-09  1.60160280351E-09  1.64214757184E-09
  1.68371873590E-09  1.72634227900E-09  1.77004484224E-09  1.81485374117E-09
  1.86079698279E-09  1.90790328313E-09  1.95620208517E-09  2.00572357722E-09
  2.05649871184E-09  2.10855922514E-09  2.16193765664E-09  2.21666736959E-09
  2.27278257185E-09  2.33031833726E-09  2.38931062753E-09  2.44979631478E-09
  2.51181320452E-09  2.57540005935E-09  2.64059662311E-09  2.70744364579E-09
  2.77598290894E-09  2.84625725185E-09  2.91831059828E-09  2.99218798390E-09
  3.06793558451E-09  3.14560074481E-09  3.22523200806E-09  3.30687914641E-09
  3.39059319198E-09  3.47642646877E-09  3.56443262538E-09  3.65466666853E-09
  3.74718499745E-09  3.84204543910E-09  3.93930728436E-09  4.03903132504E-09
  4.14127989194E-09  4.24611689375E-09  4.35360785700E-09  4.46381996706E-09
  4.57682211009E-09  4.69268491613E-09  4.81148080320E-09  4.93328402261E-09
  5.05817070536E-09  5.18621890970E-09  5.31750866992E-09  5.45212204643E-09
  5.59014317698E-09  5.73165832927E-09  5.87675595491E-09  6.02552674464E-09
  6.17806368508E-09  6.33446211678E-09  6.49481979389E-09  6.65923694517E-09
  6.82781633674E-09  7.00066333622E-09  7.17788597862E-09  7.35959503390E-09
  7.54590407615E-09  7.73692955462E-09  7.93279086648E-09  8.13361043144E-09
  8.33951376830E-09  8.55062957339E-09  8.76708980099E-09  8.98902974581E-09
  9.21658812760E-09  9.44990717777E-09  9.68913272838E-09  9.93441430322E-09
  1.01859052113E-08  1.04437626427E-08  1.07081477667E-08  1.09792258327E-08
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  6.93520644808E-18  4.06404159848E-18  2.36540268364E-18  1.36729873420E-18
  7.84866635460E-19  4.47367816464E-19  2.53181426496E-19  1.42252049240E-19
  7.93424630068E-20  4.39272153310E-20  2.41380630943E-20  1.31634982542E-20
  7.12359604496E-21  3.82511685340E-21  2.03781836057E-21  1.07700801852E-21
  5.64627383582E-22  2.93596428977E-22  1.51405338241E-22  7.74262809587E-23
  3.92597068313E-23  1.97365496759E-23  9.83590787119E-24  4.85880698682E-24
  2.37886154025E-24  1.15420980241E-24  5.54916422486E-25  2.64331038922E-25
  1.24737327372E-25  5.83071328500E-26  2.69943314244E-26  1.23764791926E-26
  5.61878827647E-27  2.52554975339E-27  1.12378421097E-27  4.94958750890E-28
  2.15753986523E-28  9.30671362637E-29  3.97214251432E-29  1.67720741923E-29
  7.00525604069E-30  2.89386057364E-30  1.18219157892E-30  4.77523058730E-31
  1.90693483338E-31  7.52749342072E-32  2.93680537227E-32  1.13226117338E-32
  4.31320737289E-33  1.62319658744E-33  6.03382777951E-34  2.21512791054E-34
  8.03010202459E-35  2.87402834771E-35  1.01540490334E-35  3.54075021601E-36
  1.21839426120E-36  4.13661113616E-37  1.38545585807E-37  4.57675577556E-38
  1.49095583820E-38  4.78892238140E-39  1.51635117088E-39  4.73230537879E-40
  1.45538437316E-40  4.40995950325E-41  1.31632273859E-41  3.86971468231E-42
  1.12021430893E-42  3.19260102107E-43  8.95620871187E-44  2.47259705174E-44
  6.71652310453E-45  1.79477086706E-45  4.71690362324E-46  1.21898254218E-46
  3.09697916042E-47  7.73367691823E-48  1.89778118475E-48  4.57533418596E-49
  1.08347537253E-49  2.51962855556E-50  5.75275264133E-51  1.28924585922E-51
  2.83540121937E-52




4S  1  0  0.50  2.00
4P  2  1  0.50  2.00
4P  2  1  1.50  1.00
    0  0.50
    1  0.50
    1  1.50
    -7.00000000   100.00000000    33.00000000     0.01250000

atomic/examples/pseudo-test/rh.in0000644000077300007730000000041512341332535017656 0ustar  giannozzgiannozz &input
   title='Rh',
   zed=45.,
   rel=1,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=3,
   iswitch=2,
   config='[Kr] 4d7 5s2 5p0'
   dft='PBE',
 /
 &test
   nconf=1,
   file_pseudo='RhUSPBEnlcc.RRKJ3.UPF',
   configts(1)= '4d7 5s2 5p0'
 /
atomic/examples/pseudo-test/al.in0000644000077300007730000000106612341332535017644 0ustar  giannozzgiannozz &input
     title='Al',
     zed=13.0,
     rel=0,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] 3s2 3p1 3d0 ',
     iswitch=2,
     dft='LDA',
 /
 &test
    file_pseudo='Al.rrkj3',
    nconf=4,
 / 
2
3S  1  0  2.00  0.00  2.60  2.60  1
3P  2  1  1.00  0.00  2.90  2.90  1
2
3S  1  0  1.00  0.00  2.60  2.60  1
3P  2  1  2.00  0.00  2.90  2.90  1
2
3S  1  0  2.00  0.00  2.60  2.60  1
3P  2  1  0.00  0.00  2.90  2.90  1
2
3S  1  0  1.00  0.00  2.60  2.60  1
3P  2  1  1.00  0.00  2.90  2.90  1
atomic/examples/pseudo-test/s.in0000644000077300007730000000036312341332535017511 0ustar  giannozzgiannozz &input
   title='S',
   zed=16.,
   rel=1,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=3,
   iswitch=2,
   config='[Ne] 3s2 3p4'
   dft='LDA',
 /
 &test
   nconf=1
   file_pseudo='S.gon',
   configts(1)= '3s2 3p4'
 /
atomic/examples/pseudo-test/NiUSPBE.RRKJ30000644000077300007730000304600312341332535020645 0ustar  giannozzgiannozz      Ni                                                                   
    3
    T    T
    1    4    3    4
 .10000000000E+02-.72878276641E+02    2
-.70000000000E+01 .60000000000E+02 .28000000000E+02 .12000000000E-01 1203
    6    6
  2.00000000000E+00  2.00000000000E+00  2.40000000000E+00  2.40000000000E+00
  1.60000000000E+00  1.60000000000E+00
  2.50000000000E+00  2.50000000000E+00  2.60000000000E+00  2.60000000000E+00
  2.50000000000E+00  2.50000000000E+00
4S  1  0  1.00
4S  1  0   .00
4P  2  1   .00
4P  2  1   .00
3D  3  2  9.00
3D  3  2   .00
   949
  1.34108459409E-03  1.35727455473E-03  1.37365996524E-03  1.39024318516E-03
  1.45529741391E-03  1.48898826957E-03  1.43018871638E-03  1.51089892775E-03
  1.54632726543E-03  1.50438270708E-03  1.45375217303E-03  1.54713429951E-03
  1.57147301991E-03  1.55043618370E-03  1.58305633877E-03  1.62388561859E-03
  1.56336238742E-03  1.76845972375E-03  1.67307241202E-03  1.64427967343E-03
  1.69524516981E-03  1.72702233021E-03  1.73958445497E-03  1.76749904245E-03
  1.82633805111E-03  1.76700197243E-03  1.89480462796E-03  1.79236425222E-03
  1.90417363980E-03  1.92369079463E-03  1.91092420944E-03  1.93700847976E-03
  1.96725002198E-03  1.97184072716E-03  2.04882188935E-03  2.04067082032E-03
  2.05557245165E-03  2.12810219929E-03  2.08581532419E-03  2.18196751807E-03
  2.17556659176E-03  2.18502226755E-03  2.22602158394E-03  2.20421104190E-03
  2.30138956266E-03  2.25710249098E-03  2.30306451973E-03  2.34088393186E-03
  2.38805074923E-03  2.41099238017E-03  2.45560141082E-03  2.46677109963E-03
  2.54556446062E-03  2.46269916359E-03  2.60801326634E-03  2.57558836766E-03
  2.61246001898E-03  2.66098982470E-03  2.67081516856E-03  2.72581807647E-03
  2.76071234007E-03  2.79073353078E-03  2.78582554857E-03  2.88682075907E-03
  2.86943643512E-03  2.90705900980E-03  2.94131146308E-03  2.99312833654E-03
  3.01082137872E-03  3.06033817721E-03  3.09035638318E-03  3.16717024374E-03
  3.16804215972E-03  3.21501362905E-03  3.24688826277E-03  3.27648342721E-03
  3.37320211719E-03  3.36525391354E-03  3.37552854158E-03  3.49253090578E-03
  3.49316909530E-03  3.54591245826E-03  3.58408746534E-03  3.65628094842E-03
  3.69571190836E-03  3.73171762442E-03  3.75159538505E-03  3.83541531487E-03
  3.83530693938E-03  3.89048847242E-03  3.93831127769E-03  3.99024210089E-03
  4.03062287538E-03  4.09199156434E-03  4.16136381150E-03  4.16761058331E-03
  4.27248993355E-03  4.28811232258E-03  4.36084854938E-03  4.42002179962E-03
  4.44695402234E-03  4.51181854500E-03  4.57568385066E-03  4.63643009740E-03
  4.65490957174E-03  4.74678244696E-03  4.78022695421E-03  4.82921094960E-03
  4.92221949790E-03  4.96813973075E-03  5.00842473855E-03  5.10886793704E-03
  5.12203982350E-03  5.21503462680E-03  5.26857540314E-03  5.32062026473E-03
  5.39380427275E-03  5.46094248675E-03  5.52356341555E-03  5.58832187577E-03
  5.69570404608E-03  5.71273584924E-03  5.79939492860E-03  5.85550284082E-03
  5.93798436535E-03  6.00709600008E-03  6.09290698297E-03  6.15209565037E-03
  6.24145740389E-03  6.29205609412E-03  6.38540587056E-03  6.45577384038E-03
  6.55261499280E-03  6.60955751719E-03  6.69770486929E-03  6.79907858708E-03
  6.85651408717E-03  6.93552678396E-03  7.01746170569E-03  7.12983068899E-03
  7.19929931060E-03  7.29393982226E-03  7.36933298627E-03  7.46583017294E-03
  7.56016141012E-03  7.62371698674E-03  7.74103070671E-03  7.82713689807E-03
  7.91765636483E-03  8.02298544401E-03  8.11130848533E-03  8.21714832991E-03
  8.31197762909E-03  8.42238891870E-03  8.50582608118E-03  8.62174447327E-03
  8.70688716825E-03  8.83473954599E-03  8.92516624584E-03  9.04288996737E-03
  9.14821389084E-03  9.25483501880E-03  9.37244844498E-03  9.48263213507E-03
  9.59424878105E-03  9.70835418683E-03  9.83069357312E-03  9.96018768620E-03
  1.00532913187E-02  1.02004121267E-02  1.03088347736E-02  1.04475217778E-02
  1.05557705855E-02  1.07011959992E-02  1.08146182517E-02  1.09492795659E-02
  1.10940402196E-02  1.12048938936E-02  1.13689382162E-02  1.14849239367E-02
  1.16249363777E-02  1.17734388545E-02  1.19049208702E-02  1.20527438908E-02
  1.21964687455E-02  1.23503074020E-02  1.24916780156E-02  1.26523335754E-02
  1.27928942386E-02  1.29635803402E-02  1.31066944390E-02  1.32774903044E-02
  1.34257080887E-02  1.35949279716E-02  1.37596651958E-02  1.39195063719E-02
  1.40875871914E-02  1.42584162739E-02  1.44425526857E-02  1.46054157214E-02
  1.47907209403E-02  1.49654823135E-02  1.51381715091E-02  1.53281026451E-02
  1.55160779488E-02  1.56946813210E-02  1.58803736422E-02  1.60845252981E-02
  1.62656575992E-02  1.64710323039E-02  1.66719908967E-02  1.68710249886E-02
  1.70731900567E-02  1.72821492585E-02  1.74840832182E-02  1.76965810564E-02
  1.79148205502E-02  1.81193637731E-02  1.83547674877E-02  1.85760625747E-02
  1.87882817089E-02  1.90236373964E-02  1.92466146308E-02  1.94817796996E-02
  1.97168000147E-02  1.99562704197E-02  2.01917955656E-02  2.04402278995E-02
  2.06929447803E-02  2.09310548907E-02  2.11914205603E-02  2.14442575495E-02
  2.17075774507E-02  2.19624634576E-02  2.22324456945E-02  2.25024793320E-02
  2.27672790512E-02  2.30463654143E-02  2.33200900617E-02  2.36078579042E-02
  2.38930941020E-02  2.41746625890E-02  2.44729237457E-02  2.47682076944E-02
  2.50667552151E-02  2.53701724678E-02  2.56705953999E-02  2.59840849247E-02
  2.62953712890E-02  2.66180265096E-02  2.69380584248E-02  2.72616916236E-02
  2.75900131110E-02  2.79229768408E-02  2.82592171365E-02  2.86053842947E-02
  2.89436877992E-02  2.92965380246E-02  2.96457113802E-02  3.00084189088E-02
  3.03678825990E-02  3.07412094580E-02  3.11092915938E-02  3.14829071326E-02
  3.18661993475E-02  3.22469983819E-02  3.26386512352E-02  3.30308518364E-02
  3.34311412700E-02  3.38362536677E-02  3.42453138135E-02  3.46554985717E-02
  3.50764616182E-02  3.54942893371E-02  3.59281755233E-02  3.63622409587E-02
  3.67984808365E-02  3.72404642670E-02  3.76927426348E-02  3.81499694642E-02
  3.86098925624E-02  3.90753668388E-02  3.95455872032E-02  4.00245199557E-02
  4.05097044791E-02  4.09973389576E-02  4.14927919354E-02  4.19888942137E-02
  4.25004271466E-02  4.30099174728E-02  4.35344121974E-02  4.40565399835E-02
  4.45889729060E-02  4.51279399357E-02  4.56703115693E-02  4.62244376446E-02
  4.67826381472E-02  4.73462547936E-02  4.79181781546E-02  4.84954203023E-02
  4.90828024774E-02  4.96731887346E-02  5.02721541688E-02  5.08791663133E-02
  5.14954916513E-02  5.21150930063E-02  5.27467826550E-02  5.33812392311E-02
  5.40260614197E-02  5.46799739577E-02  5.53378273332E-02  5.60067125601E-02
  5.66811893640E-02  5.73662949414E-02  5.80609589720E-02  5.87583976055E-02
  5.94694921381E-02  6.01879707557E-02  6.09154213342E-02  6.16493159336E-02
  6.23953310008E-02  6.31466683238E-02  6.39112559832E-02  6.46802325778E-02
  6.54634663197E-02  6.62500661107E-02  6.70536871304E-02  6.78618158125E-02
  6.86816232521E-02  6.95115107906E-02  7.03492852614E-02  7.11995392011E-02
  7.20580731589E-02  7.29274244195E-02  7.38110512894E-02  7.46977433682E-02
  7.56027626213E-02  7.65155853626E-02  7.74363145589E-02  7.83751454517E-02
  7.93185216789E-02  8.02765769475E-02  8.12452064711E-02  8.22271316429E-02
  8.32195904468E-02  8.42236554174E-02  8.52386481040E-02  8.62698962827E-02
  8.73118517189E-02  8.83637526916E-02  8.94321948607E-02  9.05116540076E-02
  9.16038769507E-02  9.27097865493E-02  9.38298722984E-02  9.49611683613E-02
  9.61095186796E-02  9.72680886845E-02  9.84431359247E-02  9.96305000800E-02
  1.00833449405E-01  1.02052018786E-01  1.03282413678E-01  1.04530024997E-01
  1.05793092399E-01  1.07069869433E-01  1.08362309005E-01  1.09669666921E-01
  1.10994651569E-01  1.12332340940E-01  1.13691161817E-01  1.15062611760E-01
  1.16450763953E-01  1.17857150646E-01  1.19279309132E-01  1.20719466212E-01
  1.22177268885E-01  1.23652022373E-01  1.25145058924E-01  1.26655831980E-01
  1.28185151013E-01  1.29732947531E-01  1.31297616888E-01  1.32884207704E-01
  1.34486467626E-01  1.36111675712E-01  1.37753946371E-01  1.39418356261E-01
  1.41100133530E-01  1.42804567164E-01  1.44527629103E-01  1.46273066246E-01
  1.48038598549E-01  1.49824578306E-01  1.51634821218E-01  1.53464397976E-01
  1.55317723898E-01  1.57192812606E-01  1.59089719822E-01  1.61010482128E-01
  1.62954201380E-01  1.64921627970E-01  1.66912265692E-01  1.68926951576E-01
  1.70966700869E-01  1.73031228965E-01  1.75118757440E-01  1.77233827438E-01
  1.79373521812E-01  1.81537883452E-01  1.83730594252E-01  1.85947815875E-01
  1.88193241934E-01  1.90465342183E-01  1.92763171999E-01  1.95091664188E-01
  1.97447119890E-01  1.99829470389E-01  2.02242665281E-01  2.04682923962E-01
  2.07155029922E-01  2.09655462770E-01  2.12186841909E-01  2.14747572350E-01
  2.17339978572E-01  2.19964239331E-01  2.22619371064E-01  2.25306379177E-01
  2.28027093652E-01  2.30779224952E-01  2.33565649744E-01  2.36384263258E-01
  2.39239099810E-01  2.42126332769E-01  2.45048978667E-01  2.48008012765E-01
  2.51001718998E-01  2.54031408804E-01  2.57098219867E-01  2.60201887803E-01
  2.63342857941E-01  2.66521631422E-01  2.69739163194E-01  2.72995697249E-01
  2.76291045533E-01  2.79626117335E-01  2.83002352334E-01  2.86417694312E-01
  2.89876043004E-01  2.93375071999E-01  2.96916271329E-01  3.00501095200E-01
  3.04128315331E-01  3.07799597741E-01  3.11515383631E-01  3.15275649774E-01
  3.19081963465E-01  3.22933146650E-01  3.26831452484E-01  3.30777163667E-01
  3.34769715710E-01  3.38811138102E-01  3.42901097271E-01  3.47040285390E-01
  3.51229594707E-01  3.55469228649E-01  3.59760438803E-01  3.64102796132E-01
  3.68498919682E-01  3.72946389269E-01  3.77448752381E-01  3.82004805648E-01
  3.86615778924E-01  3.91283059536E-01  3.96006499671E-01  4.00786191702E-01
  4.05624332794E-01  4.10520553606E-01  4.15476225900E-01  4.20491037574E-01
  4.25566830251E-01  4.30703835234E-01  4.35902898163E-01  4.41164506322E-01
  4.46489597060E-01  4.51879438321E-01  4.57333600148E-01  4.62854176227E-01
  4.68440629018E-01  4.74095409627E-01  4.79818067856E-01  4.85609531008E-01
  4.91471156386E-01  4.97403444491E-01  5.03407235594E-01  5.09483794699E-01
  5.15633197825E-01  5.21856951163E-01  5.28155950140E-01  5.34530919287E-01
  5.40982478630E-01  5.47512278270E-01  5.54120740564E-01  5.60808870210E-01
  5.67578103223E-01  5.74428392126E-01  5.81361821814E-01  5.88378628973E-01
  5.95479995622E-01  6.02667201499E-01  6.09941099383E-01  6.17302649983E-01
  6.24753242636E-01  6.32293484752E-01  6.39924726939E-01  6.47648273460E-01
  6.55464643887E-01  6.63375537943E-01  6.71381682892E-01  6.79484269939E-01
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atomic/examples/pseudo-test/ga.in0000644000077300007730000000076512341332535017644 0ustar  giannozzgiannozz &input
   title='Ga',
   zed=31.,
   rel=2,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=3,
   iswitch=2,
   dft='LDA',
 /
9
1S  1  0  2.0   0.0
2S  2  0  2.0   0.0
2P  2  1  6.0   0.0
3S  3  0  2.0   0.0
3P  3  1  6.0   0.0
3D  3  2 10.0   0.0
4S  4  0  2.0   0.0
4P  4  1  0.33  0.5  
4P  4  1  0.67  1.5
 &test
   nconf=1,
   file_pseudo='Garel.ld1',
 /
3
4S  1  0  2.00  0.00  2.20  2.20  0.00
4P  2  1  0.33  0.00  2.40  2.40  0.50
4P  2  1  0.67  0.00  2.40  2.40  1.50
atomic/examples/pseudo-test/AAREADME0000644000077300007730000000127612341332535020005 0ustar  giannozzgiannozzThis directory contains a few examples of pseudo-potentials tests.
The outputs are in the directory "reference/". Input data:

s.in       Test a NC pseudo-potential (old format)
ni.in      Test a US pseudo-potential pseudotype=3 (old format)
rh.in      Test a US pseudo-potentials with NLCC (UPF format)
al.in      Test a NC pseudo-potential pseudotype=1 (old format)
ga.in      Test a NC relativistic pseudo-potential pseudotype=1
as.in      Test a NC relativistic pseudo-potential (UPF format)

The script test.job runs ld1.x on these examples, writes the outputs
into directory "results/", compares them with reference outputs and
writes the differences between these files into file "difference".

atomic/examples/pseudo-test/Garel.ld10000644000077300007730000032620212341332535020356 0ustar  giannozzgiannozzLDA                 
**   3.00000    2    0    0  F    2  F     0.00000000
    31.00000000    -6.00000000     0.01250000  1137     2
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atomic/examples/pseudo-test/OPBE.RRKJ3.UPF0000644000077300007730000141611112341332535020655 0ustar  giannozzgiannozz
Generated using Andrea Dal Corso code (rrkj3)                                   
Andrea Dal Corso   Generation date: 20Feb2004                                   
O                                                                               
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.40000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  1  0  2.00      1.40000000000      1.70000000000     -1.75783089145
2S  1  0  0.00      1.40000000000      1.70000000000     -0.66423313906
2P  2  1  4.00      1.40000000000      1.70000000000     -0.66426289147
2P  2  1  0.00      1.40000000000      1.70000000000      0.05000000000
3D  3  2 -2.00      1.40000000000      1.40000000000      0.15000000000




   0                   Version Number
  O                    Element                                               
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    6.00000000000      Z valence
  -31.37665104692      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
 1095                  Number of points in mesh
    2    4             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  4.00




  
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  2.76777198195E-01  2.83767191583E-01  2.90933280249E-01  2.98279902127E-01
  3.05811491057E-01  3.13532796722E-01  3.21448470692E-01  3.29563455201E-01
  3.37882668345E-01  3.46411268771E-01  3.55154487856E-01  3.64117671002E-01
  3.73306315313E-01  3.82726071976E-01  3.92382717857E-01  4.02282125122E-01
  4.12430406488E-01  4.22833721731E-01  4.33498469656E-01  4.44431143476E-01
  4.55638424516E-01  4.67127144643E-01  4.78904312634E-01  4.90977137649E-01
  5.03352896181E-01  5.16039211546E-01  5.29043721463E-01  5.42374363696E-01
  5.56039236962E-01  5.70046606820E-01  5.84404986588E-01  5.99123060221E-01
  6.14209731199E-01  6.29674123651E-01  6.45525588305E-01  6.61773672065E-01
  6.78428178217E-01  6.95499133965E-01  7.12996815423E-01  7.30931716915E-01
  7.49314633380E-01  7.68156553468E-01  7.87468783588E-01  8.07262855400E-01
  8.27550619941E-01  8.48344143094E-01  8.69655834926E-01  8.91498377225E-01
  9.13884720655E-01  9.36828170167E-01  9.60342296041E-01  9.84441011749E-01
  1.00913854275E+00  1.03444943035E+00  1.06038858734E+00  1.08697122502E+00
  1.11421293909E+00  1.14212965582E+00  1.17073768106E+00  1.20005367498E+00
  1.23009469655E+00  1.26087814806E+00  1.29242187275E+00  1.32474405900E+00
  1.35786334751E+00  1.39179874723E+00  1.42656971719E+00  1.46219611641E+00
  1.49869825096E+00  1.53609686734E+00  1.57441313745E+00  1.61366870855E+00
  1.65388567037E+00  1.69508658238E+00  1.73729447440E+00  1.78053285366E+00
  1.82482571854E+00  1.87019753171E+00  1.91667327684E+00  1.96427843377E+00
  2.01303895669E+00  2.06298135065E+00  2.11413260661E+00  2.16652023521E+00
  2.22017227795E+00  2.27511728658E+00  2.33138434586E+00  2.38900305895E+00
  2.44800357058E+00  2.50841653329E+00  2.57027314114E+00  2.63360510847E+00
  2.69844466992E+00  2.76482459001E+00  2.83277813158E+00  2.90233907743E+00
  2.97354171612E+00  3.04642081738E+00  3.12101164364E+00  3.19734992539E+00
  3.27547185655E+00  3.35541406695E+00  3.43721361799E+00  3.52090797870E+00
  3.60653500082E+00  3.69413289391E+00  3.78374020824E+00  3.87539579027E+00
  3.96913876637E+00  4.06500848814E+00  4.16304451197E+00  4.26328653407E+00
  4.36577436427E+00  4.47054786050E+00  4.57764687713E+00  4.68711119526E+00
  4.79898047639E+00  4.91329416274E+00  5.03009142138E+00  5.14941104770E+00
  5.27129137742E+00  5.39577018686E+00  5.52288458900E+00  5.65267091650E+00
  5.78516459866E+00  5.92040003154E+00  6.05841043504E+00  6.19922769271E+00
  6.34288221135E+00  6.48940271345E+00  6.63881608013E+00  6.79114713299E+00
  6.94641843053E+00  7.10465003302E+00  7.26585926735E+00  7.43006045759E+00
  7.59726466583E+00  7.76747937743E+00  7.94070821007E+00  8.11695056883E+00
  8.29620129938E+00  8.47845031703E+00  8.66368220830E+00  8.85187580844E+00
  9.04300377794E+00  9.23703210568E+00  9.43391964201E+00  9.63361756073E+00
  9.83606881844E+00  1.00412075745E+01  1.02489585840E+01  1.04592365594E+01
  1.06719455011E+01  1.08869779971E+01  1.11042144926E+01  1.13235225159E+01
  1.15447558885E+01  1.17677538845E+01  1.19923403727E+01  1.22183229150E+01
  1.24454918359E+01  1.26736192638E+01  1.29024581388E+01  1.31317411955E+01
  1.33611799162E+01  1.35904634627E+01  1.38192575898E+01  1.40472035342E+01
  1.42739169047E+01  1.44989865424E+01  1.47219734101E+01  1.49424094578E+01
  1.51597965173E+01  1.53736052098E+01  1.55832738948E+01  1.57882076439E+01
  1.59877772938E+01  1.61813185312E+01  1.63681311060E+01  1.65474780940E+01
  1.67185853166E+01  1.68806408787E+01  1.70327948673E+01  1.71741592328E+01
  1.73038078840E+01  1.74207770081E+01  1.75240656645E+01  1.76126366692E+01
  1.76854178035E+01  1.77413034071E+01  1.77791563467E+01  1.77978104463E+01
  1.77960733917E+01  1.77727301552E+01  1.77265469974E+01  1.76562760734E+01
  1.75606607062E+01  1.74384413424E+01  1.72883622859E+01  1.71091791896E+01
  1.68996674049E+01  1.66586311971E+01  1.63849138611E+01  1.60774087823E+01
  1.57350714795E+01  1.53569325961E+01  1.49421119303E+01  1.44898334213E+01
  1.39994411464E+01  1.34704162556E+01  1.29023948377E+01  1.22951866241E+01
  1.16487944771E+01  1.09634345396E+01  1.02395569174E+01  9.47786673535E+00
  8.67934537214E+00  7.84527163523E+00  6.97724260893E+00  6.07719386678E+00
  5.14741866427E+00  4.19058572105E+00  3.20975510850E+00  2.20839172301E+00
  1.19037574990E+00  1.60009474778E-01 -8.77980270546E-01 -1.91844482868E+00
 -2.95582240482E+00 -3.98415366923E+00 -4.99710519098E+00 -5.98800170769E+00
 -6.94986825851E+00 -7.87548317852E+00 -8.75744297337E+00 -9.58823998262E+00
 -1.03603536703E+01 -1.10663561439E+01 -1.16990323165E+01 -1.22515146922E+01
 -1.27174323188E+01 -1.30910727918E+01 -1.33675553694E+01 -1.35430121962E+01
 -1.36147733313E+01 -1.35815495841E+01 -1.34436051502E+01 -1.32029094855E+01
 -1.28632547935E+01 -1.24303217310E+01 -1.19116713502E+01 -1.13166357472E+01
 -1.06560731079E+01 -9.94194462350E+00 -9.18666072583E+00 -8.40213186238E+00
 -7.59844405259E+00 -6.78206120012E+00 -5.95343369148E+00 -5.10877269849E+00
 -4.25655692969E+00 -3.41048196249E+00 -2.58580756713E+00 -1.79938974614E+00
 -1.06969744174E+00 -4.16811239507E-01  1.37598990546E-01  5.70318897194E-01
  8.56676174252E-01  9.70516042552E-01  8.85585369624E-01  5.63598020626E-01
  7.20964600485E-02 -7.14793333742E-03  7.08674883358E-04 -7.02608610508E-05
  6.96594611090E-06 -6.90645719203E-07  6.84537801191E-08 -6.76792839421E-09
  6.56363219855E-10 -8.14920213303E-11  1.52479023271E-11
  
  
    6                  Number of nonzero Dij
    1    1  1.07876775895E+00
    1    2 -2.51739742735E+00
    2    2 -4.09845907452E-01
    3    3  1.48277783225E+00
    3    4  1.91668592002E+00
    4    4  2.46672246657E+00
  
  
    0     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    1    1    0        i  j  (l(j))
 -6.18234162773E-02    Q_int
 -1.77019559022E-08 -1.81500830279E-08 -1.86095545447E-08 -1.90806576372E-08
 -1.95636867600E-08 -2.00589438220E-08 -2.05667383749E-08 -2.10873878067E-08
 -2.16212175401E-08 -2.21685612360E-08 -2.27297610018E-08 -2.33051676057E-08
 -2.38951406952E-08 -2.45000490228E-08 -2.51202706755E-08 -2.57561933120E-08
 -2.64082144045E-08 -2.70767414872E-08 -2.77621924111E-08 -2.84649956052E-08
 -2.91855903442E-08 -2.99244270230E-08 -3.06819674383E-08 -3.14586850774E-08
 -3.22550654139E-08 -3.30716062111E-08 -3.39088178333E-08 -3.47672235648E-08
 -3.56473599368E-08 -3.65497770629E-08 -3.74750389829E-08 -3.84237240152E-08
 -3.93964251185E-08 -4.03937502622E-08 -4.14163228067E-08 -4.24647818927E-08
 -4.35397828408E-08 -4.46419975612E-08 -4.57721149733E-08 -4.69308414370E-08
 -4.81189011933E-08 -4.93370368179E-08 -5.05860096845E-08 -5.18666004411E-08
 -5.31796094982E-08 -5.45258575283E-08 -5.59061859796E-08 -5.73214576016E-08
 -5.87725569843E-08 -6.02603911112E-08 -6.17858899262E-08 -6.33500069148E-08
 -6.49537197001E-08 -6.65980306537E-08 -6.82839675225E-08 -7.00125840707E-08
 -7.17849607388E-08 -7.36022053187E-08 -7.54654536460E-08 -7.73758703102E-08
 -7.93346493826E-08 -8.13430151622E-08 -8.34022229415E-08 -8.55135597906E-08
 -8.76783453621E-08 -8.98979327156E-08 -9.21737091634E-08 -9.45070971379E-08
 -9.68995550804E-08 -9.93525783527E-08 -1.01867700172E-07 -1.04446492568E-07
 -1.07090567368E-07 -1.09801577202E-07 -1.12581216537E-07 -1.15431222734E-07
 -1.18353377137E-07 -1.21349506184E-07 -1.24421482549E-07 -1.27571226315E-07
 -1.30800706170E-07 -1.34111940639E-07 -1.37506999347E-07 -1.40988004313E-07
 -1.44557131273E-07 -1.48216611042E-07 -1.51968730909E-07 -1.55815836065E-07
 -1.59760331071E-07 -1.63804681358E-07 -1.67951414771E-07 -1.72203123145E-07
 -1.76562463931E-07 -1.81032161849E-07 -1.85615010599E-07 -1.90313874603E-07
 -1.95131690794E-07 -2.00071470456E-07 -2.05136301101E-07 -2.10329348404E-07
 -2.15653858178E-07 -2.21113158402E-07 -2.26710661307E-07 -2.32449865500E-07
 -2.38334358159E-07 -2.44367817269E-07 -2.50554013923E-07 -2.56896814682E-07
 -2.63400183986E-07 -2.70068186636E-07 -2.76904990333E-07 -2.83914868283E-07
 -2.91102201869E-07 -2.98471483388E-07 -3.06027318859E-07 -3.13774430902E-07
 -3.21717661692E-07 -3.29861975980E-07 -3.38212464203E-07 -3.46774345659E-07
 -3.55552971775E-07 -3.64553829446E-07 -3.73782544470E-07 -3.83244885060E-07
 -3.92946765451E-07 -4.02894249598E-07 -4.13093554963E-07 -4.23551056402E-07
 -4.34273290151E-07 -4.45266957909E-07 -4.56538931029E-07 -4.68096254811E-07
 -4.79946152904E-07 -4.92096031827E-07 -5.04553485589E-07 -5.17326300445E-07
 -5.30422459753E-07 -5.43850148972E-07 -5.57617760774E-07 -5.71733900289E-07
 -5.86207390485E-07 -6.01047277681E-07 -6.16262837203E-07 -6.31863579179E-07
 -6.47859254484E-07 -6.64259860835E-07 -6.81075649037E-07 -6.98317129395E-07
 -7.15995078276E-07 -7.34120544850E-07 -7.52704857995E-07 -7.71759633373E-07
 -7.91296780696E-07 -8.11328511166E-07 -8.31867345107E-07 -8.52926119793E-07
 -8.74517997466E-07 -8.96656473570E-07 -9.19355385177E-07 -9.42628919643E-07
 -9.66491623470E-07 -9.90958411398E-07 -1.01604457573E-06 -1.04176579589E-06
 -1.06813814820E-06 -1.09517811599E-06 -1.12290259980E-06 -1.15132892806E-06
 -1.18047486781E-06 -1.21035863588E-06 -1.24099891024E-06 -1.27241484170E-06
 -1.30462606583E-06 -1.33765271530E-06 -1.37151543241E-06 -1.40623538199E-06
 -1.44183426467E-06 -1.47833433041E-06 -1.51575839241E-06 -1.55412984137E-06
 -1.59347266012E-06 -1.63381143858E-06 -1.67517138915E-06 -1.71757836249E-06
 -1.76105886360E-06 -1.80564006848E-06 -1.85134984104E-06 -1.89821675054E-06
 -1.94627008947E-06 -1.99553989180E-06 -2.04605695181E-06 -2.09785284330E-06
 -2.15095993931E-06 -2.20541143239E-06 -2.26124135534E-06 -2.31848460242E-06
 -2.37717695124E-06 -2.43735508506E-06 -2.49905661574E-06 -2.56232010723E-06
 -2.62718509970E-06 -2.69369213420E-06 -2.76188277804E-06 -2.83179965077E-06
 -2.90348645075E-06 -2.97698798255E-06 -3.05235018486E-06 -3.12962015928E-06
 -3.20884619967E-06 -3.29007782242E-06 -3.37336579732E-06 -3.45876217931E-06
 -3.54632034103E-06 -3.63609500613E-06 -3.72814228352E-06 -3.82251970238E-06
 -3.91928624815E-06 -4.01850239935E-06 -4.12023016541E-06 -4.22453312540E-06
 -4.33147646776E-06 -4.44112703101E-06 -4.55355334558E-06 -4.66882567656E-06
 -4.78701606765E-06 -4.90819838615E-06 -5.03244836915E-06 -5.15984367081E-06
 -5.29046391091E-06 -5.42439072460E-06 -5.56170781339E-06 -5.70250099746E-06
 -5.84685826928E-06 -5.99486984860E-06 -6.14662823878E-06 -6.30222828465E-06
 -6.46176723170E-06 -6.62534478689E-06 -6.79306318091E-06 -6.96502723208E-06
 -7.14134441182E-06 -7.32212491178E-06 -7.50748171272E-06 -7.69753065506E-06
 -7.89239051127E-06 -8.09218306007E-06 -8.29703316249E-06 -8.50706883988E-06
 -8.72242135391E-06 -8.94322528854E-06 -9.16961863410E-06 -9.40174287351E-06
 -9.63974307061E-06 -9.88376796085E-06 -1.01339700441E-05 -1.03905056801E-05
 -1.06535351859E-05 -1.09232229359E-05 -1.11997374652E-05 -1.14832515739E-05
 -1.17739424357E-05 -1.20719917085E-05 -1.23775856475E-05 -1.26909152220E-05
 -1.30121762341E-05 -1.33415694416E-05 -1.36793006831E-05 -1.40255810063E-05
 -1.43806268002E-05 -1.47446599300E-05 -1.51179078759E-05 -1.55006038747E-05
 -1.58929870659E-05 -1.62953026408E-05 -1.67078019955E-05 -1.71307428883E-05
 -1.75643896000E-05 -1.80090130994E-05 -1.84648912125E-05 -1.89323087955E-05
 -1.94115579131E-05 -1.99029380206E-05 -2.04067561510E-05 -2.09233271063E-05
 -2.14529736546E-05 -2.19960267310E-05 -2.25528256447E-05 -2.31237182901E-05
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 -2.62023926237E-05 -2.68656623035E-05 -2.75457203230E-05 -2.82429915575E-05
 -2.89579116315E-05 -2.96909271909E-05 -3.04424961814E-05 -3.12130881343E-05
 -3.20031844594E-05 -3.28132787453E-05 -3.36438770674E-05 -3.44954983032E-05
 -3.53686744564E-05 -3.62639509884E-05 -3.71818871588E-05 -3.81230563736E-05
 -3.90880465433E-05 -4.00774604492E-05 -4.10919161193E-05 -4.21320472138E-05
 -4.31985034197E-05 -4.42919508563E-05 -4.54130724902E-05 -4.65625685607E-05
 -4.77411570168E-05 -4.89495739644E-05 -5.01885741247E-05 -5.14589313049E-05
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 -6.44409793913E-05 -6.60720259531E-05 -6.77443480646E-05 -6.94589898732E-05
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 -7.87054249240E-05 -8.06974376840E-05 -8.27398567214E-05 -8.48339569615E-05
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 -1.58459873595E-04 -1.62469583016E-04 -1.66580710471E-04 -1.70795818850E-04
 -1.75117535685E-04 -1.79548554784E-04 -1.84091637894E-04 -1.88749616403E-04
 -1.93525393095E-04 -1.98421943941E-04 -2.03442319936E-04 -2.08589648981E-04
 -2.13867137816E-04 -2.19278073997E-04 -2.24825827921E-04 -2.30513854906E-04
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 -3.18963634481E-04 -3.27031259159E-04 -3.35302759073E-04 -3.43783277024E-04
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 -4.30428919536E-04 -4.41312567440E-04 -4.52471084748E-04 -4.63911396434E-04
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  6.81550177111E-02  7.02390401726E-02  7.23931118692E-02  7.46198097971E-02
  7.69218112062E-02  7.93018974789E-02  8.17629581433E-02  8.43079950228E-02
  8.69401265264E-02  8.96625920822E-02  9.24787567158E-02  9.53921157772E-02
  9.84062998181E-02  1.01525079621E-01  1.04752371384E-01  1.08092242059E-01
  1.11548914849E-01  1.15126774866E-01  1.18830374937E-01  1.22664441583E-01
  1.26633881146E-01  1.30743786075E-01  1.34999441369E-01  1.39406331176E-01
  1.43970145535E-01  1.48696787275E-01  1.53592379044E-01  1.58663270488E-01
  1.63916045548E-01  1.69357529893E-01  1.74994798449E-01  1.80835183051E-01
  1.86886280177E-01  1.93155958758E-01  1.99652368065E-01  2.06383945632E-01
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  1.61439217536E+00  1.66544841963E+00  1.71773059951E+00  1.77123747938E+00
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  2.57227156262E+00  2.64103896040E+00  2.71060776468E+00  2.78091549608E+00
  2.85189465739E+00  2.92347266088E+00  2.99557177528E+00  3.06810909424E+00
  3.14099652833E+00  3.21414082268E+00  3.28744360206E+00  3.36080144552E+00
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  3.72445989002E+00  3.79571138465E+00  3.86616599287E+00  3.93568671601E+00
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  4.93139268034E+00  4.94622573638E+00  4.95742870492E+00  4.96497117800E+00
  4.96883470882E+00  4.96901304136E+00  4.96551225355E+00  4.95835080971E+00
  4.94755951897E+00  4.93318139743E+00  4.91527143254E+00  4.89389624983E+00
  4.86913368266E+00  4.84107224725E+00  4.80981052623E+00  4.77545646501E+00
  4.73812658656E+00  4.69794513094E+00  4.65504312726E+00  4.60955740624E+00
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  3.57972737433E+00  3.51134814112E+00  3.44270561929E+00  3.37385223729E+00
  3.30483165323E+00  3.23567915555E+00  3.16642214531E+00  3.09708066938E+00
  3.02766796653E+00  2.95819098198E+00  2.88865080031E+00  2.81905819801E+00
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  3.34639911637E-02  3.07220846111E-02  2.81746604687E-02  2.58104007806E-02
  2.36184713769E-02  2.15885112647E-02  1.97106217848E-02  1.79753555669E-02
  1.63737053095E-02  1.48970924072E-02  1.35373554454E-02  1.22867385798E-02
  1.11378798154E-02  1.00837992018E-02  9.11788695690E-03  8.23389153579E-03
  7.42590765832E-03  6.68836431209E-03  6.01601274712E-03  5.40391447998E-03
  4.84742932616E-03  4.34220348010E-03  3.88415766355E-03  3.46947536313E-03
  3.09459117888E-03  2.75617930545E-03  2.45114216792E-03  2.17659923385E-03
  1.92987602265E-03  1.70849333299E-03  1.51015670757E-03  1.33274615393E-03
  1.17430613837E-03  1.03303586881E-03  9.07279880684E-04  7.95518938296E-04
  6.96361262453E-04  6.08534093149E-04  5.30875594363E-04  4.62327106133E-04
  4.01925747254E-04  3.48797370133E-04  3.02149867601E-04  2.61266829864E-04
  2.25501548133E-04  1.94271360091E-04  1.67052330944E-04  1.43374262587E-04
  1.22816022339E-04  1.05001181674E-04  8.95939545768E-05  7.62954244052E-05
  6.48400475696E-05  5.49924218695E-05  4.65443069913E-05  3.93118844349E-05
  3.31332440248E-05  2.78660841331E-05  2.33856128179E-05  1.95826372343E-05
  1.63618289039E-05  1.36401527272E-05  1.13454479765E-05  9.41514990874E-06
  7.79514108332E-06  6.43872194424E-06  5.30569072995E-06  4.36152329033E-06
  3.57664392401E-06  2.92577888418E-06  2.38738473741E-06  1.94314429078E-06
  1.57752332508E-06  1.27738187993E-06  1.03163433012E-06  8.30952965725E-07
  6.67510241994E-07  5.34755295617E-07  4.27220730696E-07  3.40356060588E-07
  2.70384549532E-07  2.14180530387E-07  1.69164584525E-07  1.33214971187E-07
  1.04596436440E-07  8.18819188465E-08  6.39073790583E-08  4.97268176264E-08
  3.85737714887E-08  2.98291536031E-08  2.29944754525E-08  1.76696226345E-08
  1.35344689568E-08  1.03337158153E-08  7.86443245741E-09  5.96585027446E-09
  4.51103171318E-09  3.40009281674E-09  2.55470882757E-09  1.91357577781E-09
  1.42821862531E-09  1.06205279489E-09  7.86828319764E-10  5.80732616756E-10
  4.26986906582E-10  3.12733661777E-10  2.28158163185E-10  1.65797627547E-10
  1.20000014286E-10  8.65017878060E-11  6.20998288231E-11  4.43975510362E-11
  3.16092579758E-11  2.24100151748E-11  1.58209399581E-11  1.11219313995E-11
  7.78556622780E-12  5.42724845911E-12  3.76778431015E-12  2.60541249756E-12
  1.79499676114E-12  1.23261834339E-12  8.44220613369E-13  5.77279993523E-13
  3.94726240919E-13  2.68573268290E-13  1.81827632572E-13  1.22478534419E-13
  8.20796344099E-14  5.47215225862E-14  3.62910804852E-14  2.39404259691E-14
  1.57081492733E-14  1.02506143254E-14  6.65237437604E-15  4.29314143774E-15
  2.75495728530E-15  1.75778093387E-15  1.11504782596E-15  7.03184634447E-16
  4.40818940800E-16  2.74684137929E-16  1.70120413213E-16  1.04711752791E-16
  6.40496561352E-17  3.89301738796E-17  2.35109088467E-17  1.41068794495E-17
  8.40882752535E-18  4.97905506328E-18  2.92839056598E-18  1.71058550378E-18
  9.92331924317E-19  5.71646734565E-19  3.26978203474E-19  1.85691248372E-19
  1.04690284764E-19  5.85900544850E-20  3.25464602448E-20  1.79434197913E-20
  9.81718591096E-21  5.32975666454E-21  2.87093934158E-21  1.53424278919E-21
  8.13343939174E-22  4.27681568432E-22  2.23042961162E-22  1.15354136746E-22
  5.91573751748E-23  3.00794246325E-23  1.51624127194E-23  7.57631338229E-24
  3.75223858582E-24  1.84169338126E-24  8.95755400471E-25  4.31675110938E-25
  2.06096048186E-25  9.74712154784E-26  4.56589059595E-26  2.11818901899E-26
  9.73063198101E-27  4.42589262143E-27  1.99292006883E-27  8.88286534340E-28
  3.91863474148E-28  1.71071874869E-28  7.38971141010E-29  3.15808317514E-29
  1.33508321233E-29  5.58242013093E-30  2.30837357937E-30  9.43839810488E-31
  3.81537799488E-31  1.52462002670E-31  6.02153680287E-32  2.35023265630E-32
  9.06374048302E-33  3.45327890895E-33  1.29962216294E-33  4.83055083124E-34
  1.77297368746E-34  6.42488186336E-35  2.29834645475E-35  8.11489172335E-36
  2.82745273815E-36  9.72032924890E-37  3.29660026419E-37  1.10275000399E-37
  3.63779441981E-38  1.18324161908E-38  3.79407454332E-39  1.19910547989E-39
  3.73464227523E-40  1.14604248170E-40  3.46442765642E-41  1.03147645363E-41
  3.02413460123E-42  8.72916665576E-43  2.48021400486E-43  6.93527986375E-44
  1.90813883255E-44  5.16462355491E-45  1.37486660672E-45  3.59902603143E-46
  9.26232776346E-47  2.34300428254E-47  5.82437966702E-48  1.42250769036E-48
  3.41264737221E-49  8.04011637132E-50  1.85980938102E-50  4.22288758648E-51
  9.40988123527E-52  2.05726183728E-52  4.41186061651E-53  9.27845046637E-54
  1.91312755440E-54  3.86651062438E-55  7.65758706321E-56  1.48576938061E-56
  2.82348489328E-57  5.25388551137E-58  9.57021849223E-59  1.70605413412E-59
  2.97560718138E-60  5.07634199094E-61  8.46833007077E-62  1.38100082535E-62
  2.20097668696E-63  3.42717924220E-64  5.21231936026E-65  7.74050668824E-66
  1.12207444626E-66  0.00000000000E+00  0.00000000000E+00




2S  1  0  0.00  2.00
2P  2  1  0.00  4.00
    0  0.00
    0  0.00
    1  0.00
    1  0.00
    -7.00000000   100.00000000     8.00000000     0.01250000

atomic/examples/pseudo-test/ni.in0000644000077300007730000000040412341332535017651 0ustar  giannozzgiannozz &input
   title='Ni',
   zed=28.,
   rel=1,
   iswitch=2,
   rlderiv=2.40,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=3,
   config='[Ar] 3d9 4s1 4p0'
   dft='PBE',
 /
 &test
   nconf=1
   file_pseudo='NiUSPBE.RRKJ3',
   configts(1)= '3d9 4s1 4p0'
 /
atomic/examples/pseudo-test/clean.sh0000755000077300007730000000007212341332535020335 0ustar  giannozzgiannozzrm -rf results
rm -f difference
rm -f ld1*
rm -rf *CRASH*
atomic/examples/pseudo-test/reference/0000755000077300007730000000000012341332543020652 5ustar  giannozzgiannozzatomic/examples/pseudo-test/reference/ni.out0000644000077300007730000000771612341332535022025 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:11 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

           Ni                                                                   
     scalar relativistic calculation

     atomic number is 28.00
     dft =SLA -PW  -PBX -PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1203 r(mesh) =  59.84725 xmin = -7.00 dx = 0.01200
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -603.2211      -301.6105     -8207.2398
     2 0     2S 1( 2.00)       -71.7555       -35.8778      -976.2838
     2 1     2P 1( 6.00)       -61.6795       -30.8397      -839.1920
     3 0     3S 1( 2.00)        -7.7915        -3.8957      -106.0084
     3 1     3P 1( 6.00)        -4.8855        -2.4427       -66.4700
     3 2     3D 1( 9.00)        -0.3414        -0.1707        -4.6448
     4 0     4S 1( 1.00)        -0.3302        -0.1651        -4.4924
     4 1     4P 1( 0.00)        -0.0553        -0.0277        -0.7525

     eps = 5.7E-15  iter = 27
 
     Etot =   -3041.194244 Ry,   -1520.597122 Ha,  -41377.551981 eV

     Ekin =    3083.380015 Ry,    1541.690008 Ha,   41951.518592 eV
     Encl =   -7308.442601 Ry,   -3654.221300 Ha,  -99436.418516 eV
     Eh   =    1310.777722 Ry,     655.388861 Ha,   17834.037877 eV
     Exc  =    -126.909380 Ry,     -63.454690 Ha,   -1726.689933 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0541   =    0.0039  r(max) =   0.0356
     s(1S/2S) = -0.003730
     s(1S/3S) = -0.001376
     s(1S/4S) = -0.000305
     s(2S/2S) =  1.000000   =   0.2449   =    0.0708  r(max) =   0.2051
     s(2S/3S) = -0.000793
     s(2S/4S) = -0.000172
     s(2P/2P) =  1.000000   =   0.2153   =    0.0569  r(max) =   0.1653
     s(2P/3P) = -0.000628
     s(2P/4P) = -0.000075
     s(3S/3S) =  1.000000   =   0.7430   =    0.6384  r(max) =   0.6413
     s(3S/4S) = -0.000100
     s(3P/3P) =  1.000000   =   0.7841   =    0.7278  r(max) =   0.6491
     s(3P/4P) = -0.000046
     s(3D/3D) =  1.000000   =   1.1115   =    1.7747  r(max) =   0.6413
     s(4S/4S) =  1.000000   =   3.0182   =   10.7672  r(max) =   2.3439
     s(4P/4P) =  1.000000   =   5.1650   =   33.0216  r(max) =   3.6980

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.38647
     Computing logarithmic derivative in   2.38647
     Computing the partial wave expansion 

     ---------------------- Testing the pseudopotential ----------------------

           Ni                                                                   
     scalar relativistic calculation

     atomic number is 28.00   valence charge is 10.00
     dft =SLA -PW  -PBX -PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1203 r(mesh) =  59.84725 xmin = -7.00 dx = 0.01200

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     3D   1( 9.00)       -0.34138       -0.34151        0.00012
     1 0     4S   1( 1.00)       -0.33019       -0.33021        0.00002
     2 1     4P   1( 0.00)       -0.05531       -0.05531        0.00000

     eps = 2.3E-16  iter =  7
 
     Etot =   -3041.194244 Ry,   -1520.597122 Ha,  -41377.551981 eV
     Etotps =   -85.495090 Ry,     -42.747545 Ha,   -1163.219863 eV

     Ekin =       6.377175 Ry,       3.188588 Ha,      86.765882 eV
     Encl =    -167.178816 Ry,     -83.589408 Ha,   -2274.583464 eV
     Ehrt =      71.471009 Ry,      35.735505 Ha,     972.412531 eV
     Ecxc =     -30.003576 Ry,     -15.001788 Ha,    -408.219416 eV
     (Ecc =     -12.616617 Ry,      -6.308309 Ha,    -171.657810 eV)
     Epseu=      33.839117 Ry,      16.919559 Ha,     460.404604 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/rh.out0000644000077300007730000001120412341332535022013 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:11 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Rh                                                                         
     scalar relativistic calculation

     atomic number is 45.00
     dft = SLA  PW   PBE  PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1491 r(mesh) =  59.93961 xmin = -7.00 dx = 0.01000
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1693.6033      -846.8016    -23042.6441
     2 0     2S 1( 2.00)      -245.7815      -122.8907     -3344.0274
     2 1     2P 1( 6.00)      -220.2945      -110.1472     -2997.2585
     3 0     3S 1( 2.00)       -44.1540       -22.0770      -600.7457
     3 1     3P 1( 6.00)       -35.7754       -17.8877      -486.7490
     4 0     4S 1( 2.00)        -6.3286        -3.1643       -86.1054
     4 1     4P 1( 6.00)        -3.9597        -1.9799       -53.8751
     3 2     3D 1(10.00)       -22.3817       -11.1908      -304.5181
     4 2     4D 1( 7.00)        -0.6379        -0.3190        -8.6796
     5 0     5S 1( 2.00)        -0.3909        -0.1954        -5.3183
     5 1     5P 1( 0.00)        -0.0969        -0.0484        -1.3179

     eps = 5.6E-15  iter = 30
 
     Etot =   -9568.052491 Ry,   -4784.026245 Ha, -130179.974558 eV

     Ekin =    9909.381654 Ry,    4954.690827 Ha,  134823.994003 eV
     Encl =  -23083.983768 Ry,  -11541.991884 Ha, -314073.571670 eV
     Eh   =    3883.160137 Ry,    1941.580069 Ha,   52833.080544 eV
     Exc  =    -276.610514 Ry,    -138.305257 Ha,   -3763.477435 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0326   =    0.0014  r(max) =   0.0211
     s(1S/2S) = -0.010494
     s(1S/3S) = -0.004301
     s(1S/4S) = -0.001823
     s(1S/5S) = -0.000521
     s(2S/2S) =  1.000000   =   0.1419   =    0.0237  r(max) =   0.1192
     s(2S/3S) = -0.002613
     s(2S/4S) = -0.001070
     s(2S/5S) = -0.000304
     s(2P/2P) =  1.000000   =   0.1237   =    0.0187  r(max) =   0.0957
     s(2P/3P) = -0.002135
     s(2P/4P) = -0.000802
     s(2P/5P) = -0.000155
     s(3S/3S) =  1.000000   =   0.3906   =    0.1746  r(max) =   0.3511
     s(3S/4S) = -0.000698
     s(3S/5S) = -0.000195
     s(3P/3P) =  1.000000   =   0.3905   =    0.1772  r(max) =   0.3442
     s(3P/4P) = -0.000575
     s(3P/5P) = -0.000109
     s(4S/4S) =  1.000000   =   0.9772   =    1.0820  r(max) =   0.8810
     s(4S/5S) = -0.000114
     s(4P/4P) =  1.000000   =   1.0754   =    1.3253  r(max) =   0.9449
     s(4P/5P) = -0.000063
     s(3D/3D) =  1.000000   =   0.3704   =    0.1639  r(max) =   0.2904
     s(3D/4D) = -0.000332
     s(4D/4D) =  1.000000   =   1.5099   =    2.7976  r(max) =   1.1313
     s(5S/5S) =  1.000000   =   3.1135   =   11.1910  r(max) =   2.5430
     s(5P/5P) =  1.000000   =   4.6540   =   25.8550  r(max) =   3.5020

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.50515
     Computing logarithmic derivative in   2.50515
     Computing the partial wave expansion 
       no projector for channel:   0

     ---------------------- Testing the pseudopotential ----------------------

     Rh                                                                         
     scalar relativistic calculation

     atomic number is 45.00   valence charge is  9.00
     dft = SLA  PW   PBE  PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1491 r(mesh) =  59.93961 xmin = -7.00 dx = 0.01000

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     4D   1( 7.00)       -0.63794       -0.63789       -0.00005
     1 0     5S   1( 2.00)       -0.39089       -0.39088       -0.00001
     2 1     5P   1( 0.00)       -0.09686       -0.09733        0.00046

     eps = 3.8E-15  iter = 17
 
     Etot =   -9568.052491 Ry,   -4784.026245 Ha, -130179.974558 eV
     Etotps =   -51.327969 Ry,     -25.663984 Ha,    -698.352531 eV

     Ekin =      12.332306 Ry,       6.166153 Ha,     167.789552 eV
     Encl =     -66.422882 Ry,     -33.211441 Ha,    -903.729263 eV
     Ehrt =      39.877779 Ry,      19.938890 Ha,     542.564782 eV
     Ecxc =     -17.751523 Ry,      -8.875762 Ha,    -241.521755 eV
     (Ecc =      -7.473525 Ry,      -3.736763 Ha,    -101.682482 eV)
     Epseu=     -19.363649 Ry,      -9.681825 Ha,    -263.455847 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/ga.out0000644000077300007730000001233512341332535021777 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:13 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Ga                                                                         
     dirac relativistic calculation

     atomic number is 31.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -750.2589      -375.1295    -10207.7920
     2 0 0.5 2S 1( 2.00)       -92.5777       -46.2889     -1259.5839
     2 1 0.5 2P 1( 2.00)       -82.0483       -41.0242     -1116.3242
     2 1 1.5 2P 1( 4.00)       -80.0201       -40.0101     -1088.7294
     3 0 0.5 3S 1( 2.00)       -10.8326        -5.4163      -147.3845
     3 1 0.5 3P 1( 2.00)        -7.4290        -3.7145      -101.0773
     3 1 1.5 3P 1( 4.00)        -7.1615        -3.5807       -97.4372
     3 2 1.5 3D 1( 4.00)        -1.4461        -0.7231       -19.6753
     3 2 2.5 3D 1( 6.00)        -1.4121        -0.7060       -19.2121
     4 0 0.5 4S 1( 2.00)        -0.6742        -0.3371        -9.1733
     4 1 0.5 4P 1( 0.33)        -0.2073        -0.1037        -2.8205
     4 1 1.5 4P 1( 0.67)        -0.1983        -0.0992        -2.6986
     Averaged results
     1 0     1S 1( 2.00)      -750.2589      -375.1295    -10207.7920
     2 0     2S 1( 2.00)       -92.5777       -46.2889     -1259.5839
     2 1     2P 1( 6.00)       -80.6962       -40.3481     -1097.9277
     3 0     3S 1( 2.00)       -10.8326        -5.4163      -147.3845
     3 1     3P 1( 6.00)        -7.2507        -3.6253       -98.6505
     3 2     3D 1(10.00)        -1.4257        -0.7128       -19.3974
     4 0     4S 1( 2.00)        -0.6742        -0.3371        -9.1733
     4 1     4P 1( 1.00)        -0.2013        -0.1007        -2.7393

     eps = 2.5E-15  iter = 27
 
     Etot =   -3882.398252 Ry,   -1941.199126 Ha,  -52822.714572 eV

     Ekin =    3957.995536 Ry,    1978.997768 Ha,   53851.267920 eV
     Encl =   -9373.786625 Ry,   -4686.893313 Ha, -127536.853045 eV
     Eh   =    1678.728459 Ry,     839.364230 Ha,   22840.262248 eV
     Exc  =    -145.335622 Ry,     -72.667811 Ha,   -1977.391695 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0487   =    0.0032  r(max) =   0.0319
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2180   =    0.0561  r(max) =   0.1833
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1885   =    0.0436  r(max) =   0.1446
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1920   =    0.0452  r(max) =   0.1482
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.6530   =    0.4928  r(max) =   0.5647
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6726   =    0.5343  r(max) =   0.5647
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6835   =    0.5518  r(max) =   0.5718
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.8074   =    0.8561  r(max) =   0.5305
     s(3D/3D) =  1.000000   =   0.8139   =    0.8707  r(max) =   0.5305
     s(4S/4S) =  1.000000   =   2.3306   =    6.3265  r(max) =   1.8748
     s(4P/4P) =  1.000000   =   3.3286   =   13.3730  r(max) =   2.4993
     s(4P/4P) =  1.000000   =   3.3961   =   13.9205  r(max) =   2.5307

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.51502
     Computing logarithmic derivative in   2.51502
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   1

     ---------------------- Testing the pseudopotential ----------------------

     Ga                                                                         
     dirac relativistic calculation

     atomic number is 31.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 2.00)       -0.67423       -0.67422       -0.00001
     2 1 0.5 4P   1( 0.33)       -0.20731       -0.20729       -0.00001
     2 1 1.5 4P   1( 0.67)       -0.19835       -0.19834       -0.00001

     eps = 8.1E-15  iter =  6
 
     Etot =   -3882.398252 Ry,   -1941.199126 Ha,  -52822.714572 eV
     Etotps =    -4.251064 Ry,      -2.125532 Ha,     -57.838667 eV

     Ekin =       1.429341 Ry,       0.714670 Ha,      19.447167 eV
     Encl =      -8.103132 Ry,      -4.051566 Ha,    -110.248718 eV
     Ehrt =       3.076981 Ry,       1.538491 Ha,      41.864461 eV
     Ecxc =      -1.244273 Ry,      -0.622137 Ha,     -16.929198 eV
     Epseu=       0.590019 Ry,       0.295010 Ha,       8.027622 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/o.out0000644000077300007730000000564412341332535021653 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:14 

     Parallel version (MPI)

     Number of processors in use:       1
     Message from routine read_pseudo_upf:
     obsolete ADDINFO section ignored
     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft = SLA  PW   PBE  PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 2.6E-15  iter = 15
 
     Etot =    -149.890997 Ry,     -74.945499 Ha,   -2039.370729 eV

     Ekin =     149.468654 Ry,      74.734327 Ha,    2033.624453 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796856 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780211 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1997   =    0.0539  r(max) =   0.1298
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000   =   1.1407   =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000   =   1.2656   =    2.1371  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.49455
     Computing logarithmic derivative in   1.49455
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     O                                                                          

     atomic number is  8.00   valence charge is  6.00
     dft = SLA  PW   PBE  PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.75770       -1.75768       -0.00002
     2 1     2P   1( 4.00)       -0.66426       -0.66425       -0.00002

     eps = 1.3E-15  iter =  4
 
     Etot =    -149.890997 Ry,     -74.945499 Ha,   -2039.370729 eV
     Etotps =   -31.376505 Ry,     -15.688253 Ha,    -426.899062 eV

     Ekin =      11.635006 Ry,       5.817503 Ha,     158.302311 eV
     Encl =     -71.744889 Ry,     -35.872444 Ha,    -976.138857 eV
     Ehrt =      27.107853 Ry,      13.553927 Ha,     368.821097 eV
     Ecxc =      -6.463041 Ry,      -3.231521 Ha,     -87.934148 eV
     Epseu=       8.088566 Ry,       4.044283 Ha,     110.050535 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/s.out0000644000077300007730000000652112341332535021652 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:10 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     S                                                                          
     scalar relativistic calculation

     atomic number is 16.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 475 r(mesh) =  58.99256 xmin = -5.00 dx = 0.02500
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -176.1669       -88.0834     -2396.8722
     2 0     2S 1( 2.00)       -15.4913        -7.7457      -210.7701
     2 1     2P 1( 6.00)       -11.5040        -5.7520      -156.5201
     3 0     3S 1( 2.00)        -1.2702        -0.6351       -17.2818
     3 1     3P 1( 4.00)        -0.5228        -0.2614        -7.1124

     eps = 6.5E-15  iter = 22
 
     Etot =    -795.601878 Ry,    -397.800939 Ha,  -10824.714055 eV

     Ekin =     797.903976 Ry,     398.951988 Ha,   10856.035693 eV
     Encl =   -1899.302245 Ry,    -949.651122 Ha,  -25841.321222 eV
     Eh   =     354.213519 Ry,     177.106760 Ha,    4819.320018 eV
     Exc  =     -48.417129 Ry,     -24.208565 Ha,    -658.748544 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0972   =    0.0127  r(max) =   0.0641
     s(1S/2S) = -0.001060
     s(1S/3S) = -0.000329
     s(2S/2S) =  1.000000   =   0.4811   =    0.2755  r(max) =   0.3877
     s(2S/3S) = -0.000170
     s(2P/2P) =  1.000000   =   0.4434   =    0.2461  r(max) =   0.3254
     s(2P/3P) = -0.000119
     s(3S/3S) =  1.000000   =   1.6940   =    3.3478  r(max) =   1.4225
     s(3P/3P) =  1.000000   =   2.0724   =    5.1847  r(max) =   1.6119

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.49675
     Computing logarithmic derivative in   2.49675
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     S                                                                          
     scalar relativistic calculation

     atomic number is 16.00   valence charge is  6.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 475 r(mesh) =  58.99256 xmin = -5.00 dx = 0.02500

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.27019       -1.26940       -0.00079
     2 1     3P   1( 4.00)       -0.52275       -0.52284        0.00009

     eps = 6.7E-15  iter =  9
 
     Etot =    -795.601878 Ry,    -397.800939 Ha,  -10824.714055 eV
     Etotps =   -20.149512 Ry,     -10.074756 Ha,    -274.148050 eV

     Ekin =       7.290721 Ry,       3.645360 Ha,      99.195300 eV
     Encl =     -44.934122 Ry,     -22.467061 Ha,    -611.359826 eV
     Ehrt =      16.763849 Ry,       8.381925 Ha,     228.083771 eV
     Ecxc =      -4.073111 Ry,      -2.036556 Ha,     -55.417494 eV
     Epseu=       4.803151 Ry,       2.401576 Ha,      65.350198 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/al.out0000644000077300007730000003277112341332535022012 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:12 

     Parallel version (MPI)

     Number of processors in use:       1
     Message from routine scf:
     errors in KS equations
     --------------------------- All-electron run ----------------------------

     LDA                                                                        

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.3120       -55.1560     -1500.8716
     2 0     2S 1( 2.00)        -7.8681        -3.9341      -107.0515
     2 1     2P 1( 6.00)        -5.1266        -2.5633       -69.7510
     3 0     3S 1( 2.00)        -0.5742        -0.2871        -7.8122
     3 1     3P 1( 1.00)        -0.2055        -0.1028        -2.7965
     3 2     3D 1( 0.00)         0.0000         0.0000         0.0000

     eps = 7.6E-15  iter = 12
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV

     Ekin =     481.327863 Ry,     240.663932 Ha,    6548.798628 eV
     Encl =   -1154.410176 Ry,    -577.205088 Ha,  -15706.549216 eV
     Eh   =     225.339070 Ry,     112.669535 Ha,    3065.893972 eV
     Exc  =     -34.874769 Ry,     -17.437385 Ha,    -474.495370 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6310   =    0.4777  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6051   =    0.4661  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.5388   =    7.5466  r(max) =   2.0597
     s(3P/3P) =  1.000000   =   3.4362   =   14.2348  r(max) =   2.6447
     s(3D/3D) =  1.000000   =   9.9577   =  188.3966  r(max) =   5.6692

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     LDA                                                                        

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -0.57419       -0.57419        0.00000
     2 1     3P   1( 1.00)       -0.20554       -0.20554        0.00000

     eps = 4.5E-15  iter =  7
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV
     Etotps =    -3.885008 Ry,      -1.942504 Ha,     -52.858228 eV

     Ekin =       1.274073 Ry,       0.637037 Ha,      17.334646 eV
     Encl =      -7.865800 Ry,      -3.932900 Ha,    -107.019658 eV
     Ehrt =       2.885281 Ry,       1.442640 Ha,      39.256244 eV
     Ecxc =      -1.174642 Ry,      -0.587321 Ha,     -15.981816 eV
     Epseu=       0.996080 Ry,       0.498040 Ha,      13.552356 eV

     ---------------------- End of pseudopotential test ----------------------

     Message from routine scf:
     errors in KS equations
     --------------------------- All-electron run ----------------------------

     LDA                                                                        

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.4447       -55.2223     -1502.6765
     2 0     2S 1( 2.00)        -7.9979        -3.9990      -108.8174
     2 1     2P 1( 6.00)        -5.2553        -2.6277       -71.5024
     3 0     3S 1( 1.00)        -0.6348        -0.3174        -8.6369
     3 1     3P 1( 2.00)        -0.2509        -0.1255        -3.4140
     3 2     3D 1( 0.00)         0.0000         0.0000         0.0000

     eps = 5.0E-15  iter = 13
 
     Etot =    -482.241535 Ry,    -241.120768 Ha,   -6561.229767 eV

     Ekin =     480.957756 Ry,     240.478878 Ha,    6543.763058 eV
     Encl =   -1152.273115 Ry,    -576.136557 Ha,  -15677.473022 eV
     Eh   =     223.852764 Ry,     111.926382 Ha,    3045.671751 eV
     Exc  =     -34.778941 Ry,     -17.389470 Ha,    -473.191555 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6306   =    0.4770  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6044   =    0.4648  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.4856   =    7.2152  r(max) =   2.0341
     s(3P/3P) =  1.000000   =   3.2774   =   12.8662  r(max) =   2.5473
     s(3D/3D) =  1.000000   =   7.5396   =   83.3142  r(max) =   4.8189

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     LDA                                                                        

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 1.00)       -0.63480       -0.63354       -0.00126
     2 1     3P   1( 2.00)       -0.25092       -0.25071       -0.00022

     eps = 3.9E-15  iter =  8
 
     Etot =    -482.241535 Ry,    -241.120768 Ha,   -6561.229767 eV
     Etotps =    -3.509025 Ry,      -1.754513 Ha,     -47.742716 eV
     dEtot_ae =       0.376476 Ry
     dEtot_ps =       0.375983 Ry,   Delta E=       0.000493 Ry

     Ekin =       1.501131 Ry,       0.750565 Ha,      20.423922 eV
     Encl =      -7.387223 Ry,      -3.693612 Ha,    -100.508282 eV
     Ehrt =       2.707494 Ry,       1.353747 Ha,      36.837327 eV
     Ecxc =      -1.106983 Ry,      -0.553492 Ha,     -15.061273 eV
     Epseu=       0.776557 Ry,       0.388278 Ha,      10.565591 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     LDA                                                                        

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.9387       -55.4694     -1509.3980
     2 0     2S 1( 2.00)        -8.4833        -4.2416      -115.4208
     2 1     2P 1( 6.00)        -5.7426        -2.8713       -78.1316
     3 0     3S 1( 2.00)        -1.0949        -0.5474       -14.8969
     3 1     3P 1( 0.00)        -0.6739        -0.3369        -9.1682
     3 2     3D 1( 0.00)        -0.2298        -0.1149        -3.1265

     eps = 8.8E-16  iter = 13
 
     Etot =    -482.187564 Ry,    -241.093782 Ha,   -6560.495449 eV

     Ekin =     480.932614 Ry,     240.466307 Ha,    6543.420991 eV
     Encl =   -1146.402886 Ry,    -573.201443 Ha,  -15597.604491 eV
     Eh   =     217.778836 Ry,     108.889418 Ha,    2963.031749 eV
     Exc  =     -34.496129 Ry,     -17.248064 Ha,    -469.343698 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6306   =    0.4771  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6044   =    0.4649  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.3719   =    6.4942  r(max) =   2.0088
     s(3P/3P) =  1.000000   =   2.8813   =    9.6915  r(max) =   2.3930
     s(3D/3D) =  1.000000   =   4.7759   =   27.2450  r(max) =   3.8002

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     LDA                                                                        

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.09490       -1.09335       -0.00155
     2 1     3P   1( 0.00)       -0.67385       -0.67281       -0.00104

     eps = 2.9E-15  iter =  7
 
     Etot =    -482.187564 Ry,    -241.093782 Ha,   -6560.495449 eV
     Etotps =    -3.454875 Ry,      -1.727438 Ha,     -47.005966 eV
     dEtot_ae =       0.430448 Ry
     dEtot_ps =       0.430133 Ry,   Delta E=       0.000314 Ry

     Ekin =       0.884172 Ry,       0.442086 Ha,      12.029776 eV
     Encl =      -6.035082 Ry,      -3.017541 Ha,     -82.111463 eV
     Ehrt =       1.513004 Ry,       0.756502 Ha,      20.585469 eV
     Ecxc =      -0.811881 Ry,      -0.405940 Ha,     -11.046199 eV
     Epseu=       0.994911 Ry,       0.497455 Ha,      13.536451 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     LDA                                                                        

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -111.0642       -55.5321     -1511.1046
     2 0     2S 1( 2.00)        -8.6067        -4.3033      -117.0996
     2 1     2P 1( 6.00)        -5.8647        -2.9323       -79.7928
     3 0     3S 1( 1.00)        -1.1530        -0.5765       -15.6870
     3 1     3P 1( 1.00)        -0.7242        -0.3621        -9.8528
     3 2     3D 1( 0.00)        -0.2655        -0.1327        -3.6122

     eps = 9.7E-16  iter = 13
 
     Etot =    -481.762716 Ry,    -240.881358 Ha,   -6554.715103 eV

     Ekin =     480.514253 Ry,     240.257126 Ha,    6537.728893 eV
     Encl =   -1144.284153 Ry,    -572.142076 Ha,  -15568.777662 eV
     Eh   =     216.406206 Ry,     108.203103 Ha,    2944.356176 eV
     Exc  =     -34.399023 Ry,     -17.199512 Ha,    -468.022510 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1210   =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.6303   =    0.4764  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000   =   0.6037   =    0.4635  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000   =   2.3457   =    6.3503  r(max) =   1.9839
     s(3P/3P) =  1.000000   =   2.8361   =    9.3856  r(max) =   2.3633
     s(3D/3D) =  1.000000   =   4.5410   =   24.4563  r(max) =   3.7064

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   0
       no projector for channel:   1
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     LDA                                                                        

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 1.00)       -1.15298       -1.14900       -0.00398
     2 1     3P   1( 1.00)       -0.72417       -0.72200       -0.00217

     eps = 1.6E-15  iter =  7
 
     Etot =    -481.762716 Ry,    -240.881358 Ha,   -6554.715103 eV
     Etotps =    -3.031148 Ry,      -1.515574 Ha,     -41.240865 eV
     dEtot_ae =       0.855295 Ry
     dEtot_ps =       0.853860 Ry,   Delta E=       0.001435 Ry

     Ekin =       1.152014 Ry,       0.576007 Ha,      15.673953 eV
     Encl =      -5.563469 Ry,      -2.781735 Ha,     -75.694848 eV
     Ehrt =       1.384849 Ry,       0.692424 Ha,      18.841824 eV
     Ecxc =      -0.746126 Ry,      -0.373063 Ha,     -10.151564 eV
     Epseu=       0.741584 Ry,       0.370792 Ha,      10.089769 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/reference/as.out0000644000077300007730000006143712341332535022022 0ustar  giannozzgiannozz
     Program LD1       v.4.0    starts ...
     Today is  7May2008 at 13:29:13 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0 0.5 2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1 0.5 2P 1( 2.00)       -97.5216       -48.7608     -1326.8483
     2 1 1.5 2P 1( 4.00)       -94.8397       -47.4199     -1290.3604
     3 0 0.5 3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1 0.5 3P 1( 2.00)       -10.0424        -5.0212      -136.6333
     3 1 1.5 3P 1( 4.00)        -9.6722        -4.8361      -131.5975
     3 2 1.5 3D 1( 4.00)        -3.0270        -1.5135       -41.1845
     3 2 2.5 3D 1( 6.00)        -2.9733        -1.4867       -40.4542
     4 0 0.5 4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1 0.5 4P 1( 2.00)        -0.4025        -0.2012        -5.4758
     4 1 1.5 4P 1( 1.00)        -0.3818        -0.1909        -5.1952
     Averaged results
     1 0     1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0     2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1     2P 1( 6.00)       -95.7337       -47.8668     -1302.5230
     3 0     3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1     3P 1( 6.00)        -9.7956        -4.8978      -133.2761
     3 2     3D 1(10.00)        -2.9948        -1.4974       -40.7463
     4 0     4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1     4P 1( 3.00)        -0.3887        -0.1944        -5.2887

     eps = 8.3E-15  iter = 27
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV

     Ekin =    4616.009982 Ry,    2308.004991 Ha,   62804.009767 eV
     Encl =  -10907.202938 Ry,   -5453.601469 Ha, -148400.042992 eV
     Eh   =    1936.610868 Ry,     968.305434 Ha,   26348.930855 eV
     Exc  =    -161.182774 Ry,     -80.591387 Ha,   -2193.003165 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5994   =    0.4144  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6107   =    0.4389  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6215   =    0.4544  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6762   =    0.5790  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6810   =    0.5874  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.9337   =    4.3166  r(max) =   1.6136
     s(4P/4P) =  1.000000   =   2.5144   =    7.5148  r(max) =   1.9464
     s(4P/4P) =  1.000000   =   2.5700   =    7.8542  r(max) =   1.9957

     ------------------------ End of All-electron run ------------------------


     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 2.00)       -1.07435       -1.07431       -0.00003
     2 1 0.5 4P   1( 2.00)       -0.40246       -0.40244       -0.00002
     2 1 1.5 4P   1( 1.00)       -0.38184       -0.38182       -0.00002

     eps = 9.3E-16  iter = 12
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV
     Etotps =   -12.386381 Ry,      -6.193191 Ha,    -168.525288 eV

     Ekin =       4.239782 Ry,       2.119891 Ha,      57.685170 eV
     Encl =     -24.128961 Ry,     -12.064480 Ha,    -328.291207 eV
     Ehrt =       9.896152 Ry,       4.948076 Ha,     134.643990 eV
     Ecxc =      -2.780975 Ry,      -1.390488 Ha,     -37.837092 eV
     Epseu=       0.387621 Ry,       0.193810 Ha,       5.273850 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.6922      -429.8461    -11696.7070
     2 0 0.5 2S 1( 2.00)      -109.1653       -54.5826     -1485.2688
     2 1 0.5 2P 1( 2.00)       -97.6458       -48.8229     -1328.5392
     2 1 1.5 2P 1( 4.00)       -94.9640       -47.4820     -1292.0513
     3 0 0.5 3S 1( 2.00)       -14.0398        -7.0199      -191.0206
     3 1 0.5 3P 1( 2.00)       -10.1686        -5.0843      -138.3512
     3 1 1.5 3P 1( 4.00)        -9.7984        -4.8992      -133.3144
     3 2 1.5 3D 1( 4.00)        -3.1504        -1.5752       -42.8628
     3 2 2.5 3D 1( 6.00)        -3.0966        -1.5483       -42.1310
     4 0 0.5 4S 1( 1.00)        -1.1416        -0.5708       -15.5326
     4 1 0.5 4P 1( 2.00)        -0.4517        -0.2258        -6.1453
     4 1 1.5 4P 1( 2.00)        -0.4295        -0.2148        -5.8440
     Averaged results
     1 0     1S 1( 2.00)      -859.6922      -429.8461    -11696.7070
     2 0     2S 1( 2.00)      -109.1653       -54.5826     -1485.2688
     2 1     2P 1( 6.00)       -95.8580       -47.9290     -1304.2139
     3 0     3S 1( 2.00)       -14.0398        -7.0199      -191.0206
     3 1     3P 1( 6.00)        -9.9218        -4.9609      -134.9933
     3 2     3D 1(10.00)        -3.1181        -1.5590       -42.4237
     4 0     4S 1( 1.00)        -1.1416        -0.5708       -15.5326
     4 1     4P 1( 4.00)        -0.4369        -0.2185        -5.9444

     eps = 6.4E-15  iter = 27
 
     Etot =   -4515.062400 Ry,   -2257.531200 Ha,  -61430.548061 eV

     Ekin =    4615.226361 Ry,    2307.613180 Ha,   62793.348054 eV
     Encl =  -10902.033775 Ry,   -5451.016888 Ha, -148329.712960 eV
     Eh   =    1932.804518 Ry,     966.402259 Ha,   26297.142829 eV
     Exc  =    -161.059503 Ry,     -80.529752 Ha,   -2191.325984 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5993   =    0.4143  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6106   =    0.4386  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6213   =    0.4540  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6747   =    0.5757  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6795   =    0.5839  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.9086   =    4.1974  r(max) =   1.5936
     s(4P/4P) =  1.000000   =   2.4430   =    7.0616  r(max) =   1.9222
     s(4P/4P) =  1.000000   =   2.4949   =    7.3672  r(max) =   1.9464

     ------------------------ End of All-electron run ------------------------


     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 1.00)       -1.14162       -1.14183        0.00021
     2 1 0.5 4P   1( 2.00)       -0.45167       -0.45236        0.00069
     2 1 1.5 4P   1( 2.00)       -0.42952       -0.43024        0.00071

     eps = 3.6E-15  iter = 10
 
     Etot =   -4515.062400 Ry,   -2257.531200 Ha,  -61430.548061 eV
     Etotps =   -11.684142 Ry,      -5.842071 Ha,    -158.970839 eV
     dEtot_ae =       0.702461 Ry
     dEtot_ps =       0.702239 Ry,   Delta E=       0.000222 Ry

     Ekin =       4.630078 Ry,       2.315039 Ha,      62.995410 eV
     Encl =     -23.424946 Ry,     -11.712473 Ha,    -318.712595 eV
     Ehrt =       9.598783 Ry,       4.799391 Ha,     130.598078 eV
     Ecxc =      -2.705984 Ry,      -1.352992 Ha,     -36.816791 eV
     Epseu=       0.217928 Ry,       0.108964 Ha,       2.965059 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -860.2879      -430.1440    -11704.8126
     2 0 0.5 2S 1( 2.00)      -109.7596       -54.8798     -1493.3556
     2 1 0.5 2P 1( 2.00)       -98.2415       -49.1207     -1336.6431
     2 1 1.5 2P 1( 4.00)       -95.5596       -47.7798     -1300.1539
     3 0 0.5 3S 1( 2.00)       -14.6300        -7.3150      -199.0517
     3 1 0.5 3P 1( 2.00)       -10.7593        -5.3797      -146.3884
     3 1 1.5 3P 1( 4.00)       -10.3892        -5.1946      -141.3517
     3 2 1.5 3D 1( 4.00)        -3.7424        -1.8712       -50.9179
     3 2 2.5 3D 1( 6.00)        -3.6886        -1.8443       -50.1865
     4 0 0.5 4S 1( 2.00)        -1.7267        -0.8633       -23.4929
     4 1 0.5 4P 1( 2.00)        -1.0060        -0.5030       -13.6876
     4 1 1.5 4P 1( 0.00)        -0.9808        -0.4904       -13.3439
     Averaged results
     1 0     1S 1( 2.00)      -860.2879      -430.1440    -11704.8126
     2 0     2S 1( 2.00)      -109.7596       -54.8798     -1493.3556
     2 1     2P 1( 6.00)       -96.4535       -48.2268     -1312.3170
     3 0     3S 1( 2.00)       -14.6300        -7.3150      -199.0517
     3 1     3P 1( 6.00)       -10.5126        -5.2563      -143.0306
     3 2     3D 1(10.00)        -3.7101        -1.8551       -50.4791
     4 0     4S 1( 2.00)        -1.7267        -0.8633       -23.4929
     4 1     4P 1( 2.00)        -0.9892        -0.4946       -13.4584

     eps = 3.3E-15  iter = 31
 
     Etot =   -4515.092309 Ry,   -2257.546155 Ha,  -61430.954999 eV

     Ekin =    4615.413556 Ry,    2307.706778 Ha,   62795.894979 eV
     Encl =  -10883.401795 Ry,   -5441.700898 Ha, -148076.211980 eV
     Eh   =    1913.552942 Ry,     956.776471 Ha,   26035.211827 eV
     Exc  =    -160.657013 Ry,     -80.328506 Ha,   -2185.849825 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5993   =    0.4143  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6106   =    0.4387  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6214   =    0.4542  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6751   =    0.5764  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6799   =    0.5846  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.8710   =    4.0071  r(max) =   1.5936
     s(4P/4P) =  1.000000   =   2.2811   =    6.0353  r(max) =   1.8748
     s(4P/4P) =  1.000000   =   2.3195   =    6.2377  r(max) =   1.8984

     ------------------------ End of All-electron run ------------------------


     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 2.00)       -1.72670       -1.72843        0.00173
     2 1 0.5 4P   1( 2.00)       -1.00602       -1.00700        0.00098
     2 1 1.5 4P   1( 0.00)       -0.98076       -0.98171        0.00095

     eps = 4.8E-17  iter =  9
 
     Etot =   -4515.092309 Ry,   -2257.546155 Ha,  -61430.954999 eV
     Etotps =   -11.713339 Ry,      -5.856669 Ha,    -159.368077 eV
     dEtot_ae =       0.672552 Ry
     dEtot_ps =       0.673043 Ry,   Delta E=      -0.000491 Ry

     Ekin =       3.779767 Ry,       1.889883 Ha,      51.426339 eV
     Encl =     -20.565502 Ry,     -10.282751 Ha,    -279.807882 eV
     Ehrt =       6.932604 Ry,       3.466302 Ha,      94.322876 eV
     Ecxc =      -2.270677 Ry,      -1.135339 Ha,     -30.894137 eV
     Epseu=       0.410470 Ry,       0.205235 Ha,       5.584727 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -860.4178      -430.2089    -11706.5790
     2 0 0.5 2S 1( 2.00)      -109.8852       -54.9426     -1495.0643
     2 1 0.5 2P 1( 2.00)       -98.3666       -49.1833     -1338.3462
     2 1 1.5 2P 1( 4.00)       -95.6847       -47.8424     -1301.8568
     3 0 0.5 3S 1( 2.00)       -14.7579        -7.3789      -200.7912
     3 1 0.5 3P 1( 2.00)       -10.8866        -5.4433      -148.1203
     3 1 1.5 3P 1( 4.00)       -10.5164        -5.2582      -143.0825
     3 2 1.5 3D 1( 4.00)        -3.8667        -1.9333       -52.6086
     3 2 2.5 3D 1( 6.00)        -3.8128        -1.9064       -51.8758
     4 0 0.5 4S 1( 1.00)        -1.7959        -0.8979       -24.4340
     4 1 0.5 4P 1( 2.00)        -1.0611        -0.5305       -14.4364
     4 1 1.5 4P 1( 1.00)        -1.0346        -0.5173       -14.0759
     Averaged results
     1 0     1S 1( 2.00)      -860.4178      -430.2089    -11706.5790
     2 0     2S 1( 2.00)      -109.8852       -54.9426     -1495.0643
     2 1     2P 1( 6.00)       -96.5787       -48.2893     -1314.0199
     3 0     3S 1( 2.00)       -14.7579        -7.3789      -200.7912
     3 1     3P 1( 6.00)       -10.6398        -5.3199      -144.7617
     3 2     3D 1(10.00)        -3.8343        -1.9172       -52.1689
     4 0     4S 1( 1.00)        -1.7959        -0.8979       -24.4340
     4 1     4P 1( 3.00)        -1.0434        -0.5217       -14.1961

     eps = 2.4E-15  iter = 28
 
     Etot =   -4514.338619 Ry,   -2257.169310 Ha,  -61420.700523 eV

     Ekin =    4614.571089 Ry,    2307.285544 Ha,   62784.432623 eV
     Encl =  -10878.131343 Ry,   -5439.065671 Ha, -148004.503826 eV
     Eh   =    1909.747804 Ry,     954.873902 Ha,   25983.440287 eV
     Exc  =    -160.526169 Ry,     -80.263085 Ha,   -2184.069607 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5993   =    0.4142  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6105   =    0.4384  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6212   =    0.4538  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6736   =    0.5731  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6783   =    0.5811  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.8520   =    3.9221  r(max) =   1.5738
     s(4P/4P) =  1.000000   =   2.2424   =    5.8233  r(max) =   1.8515
     s(4P/4P) =  1.000000   =   2.2797   =    6.0160  r(max) =   1.8748

     ------------------------ End of All-electron run ------------------------


     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 1.00)       -1.79587       -1.79761        0.00175
     2 1 0.5 4P   1( 2.00)       -1.06106       -1.06264        0.00158
     2 1 1.5 4P   1( 1.00)       -1.03456       -1.03617        0.00161

     eps = 6.4E-17  iter =  9
 
     Etot =   -4514.338619 Ry,   -2257.169310 Ha,  -61420.700523 eV
     Etotps =   -10.959148 Ry,      -5.479574 Ha,    -149.106786 eV
     dEtot_ae =       1.426242 Ry
     dEtot_ps =       1.427234 Ry,   Delta E=      -0.000992 Ry

     Ekin =       4.187220 Ry,       2.093610 Ha,      56.970029 eV
     Encl =     -19.847021 Ry,      -9.923511 Ha,    -270.032460 eV
     Ehrt =       6.665453 Ry,       3.332726 Ha,      90.688099 eV
     Ecxc =      -2.191275 Ry,      -1.095638 Ha,     -29.813819 eV
     Epseu=       0.226476 Ry,       0.113238 Ha,       3.081365 eV

     ---------------------- End of pseudopotential test ----------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -860.4178      -430.2089    -11706.5790
     2 0 0.5 2S 1( 2.00)      -109.8852       -54.9426     -1495.0643
     2 1 0.5 2P 1( 2.00)       -98.3666       -49.1833     -1338.3462
     2 1 1.5 2P 1( 4.00)       -95.6847       -47.8424     -1301.8568
     3 0 0.5 3S 1( 2.00)       -14.7579        -7.3789      -200.7912
     3 1 0.5 3P 1( 2.00)       -10.8866        -5.4433      -148.1203
     3 1 1.5 3P 1( 4.00)       -10.5164        -5.2582      -143.0825
     3 2 1.5 3D 1( 4.00)        -3.8667        -1.9333       -52.6086
     3 2 2.5 3D 1( 6.00)        -3.8128        -1.9064       -51.8758
     4 0 0.5 4S 1( 1.00)        -1.7959        -0.8979       -24.4340
     4 1 0.5 4P 1( 2.00)        -1.0611        -0.5305       -14.4364
     4 1 1.5 4P 1( 1.00)        -1.0346        -0.5173       -14.0759
     Averaged results
     1 0     1S 1( 2.00)      -860.4178      -430.2089    -11706.5790
     2 0     2S 1( 2.00)      -109.8852       -54.9426     -1495.0643
     2 1     2P 1( 6.00)       -96.5787       -48.2893     -1314.0199
     3 0     3S 1( 2.00)       -14.7579        -7.3789      -200.7912
     3 1     3P 1( 6.00)       -10.6398        -5.3199      -144.7617
     3 2     3D 1(10.00)        -3.8343        -1.9172       -52.1689
     4 0     4S 1( 1.00)        -1.7959        -0.8979       -24.4340
     4 1     4P 1( 3.00)        -1.0434        -0.5217       -14.1961

     eps = 2.4E-15  iter = 28
 
     Etot =   -4514.338619 Ry,   -2257.169310 Ha,  -61420.700523 eV

     Ekin =    4614.571089 Ry,    2307.285544 Ha,   62784.432623 eV
     Encl =  -10878.131343 Ry,   -5439.065671 Ha, -148004.503826 eV
     Eh   =    1909.747804 Ry,     954.873902 Ha,   25983.440287 eV
     Exc  =    -160.526169 Ry,     -80.263085 Ha,   -2184.069607 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0456   =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000   =   0.2028   =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000   =   0.1748   =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000   =   0.1785   =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000   =   0.5993   =    0.4142  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000   =   0.6105   =    0.4384  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000   =   0.6212   =    0.4538  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000   =   0.6736   =    0.5731  r(max) =   0.4740
     s(3D/3D) =  1.000000   =   0.6783   =    0.5811  r(max) =   0.4740
     s(4S/4S) =  1.000000   =   1.8520   =    3.9221  r(max) =   1.5738
     s(4P/4P) =  1.000000   =   2.2424   =    5.8233  r(max) =   1.8515
     s(4P/4P) =  1.000000   =   2.2797   =    6.0160  r(max) =   1.8748

     ------------------------ End of All-electron run ------------------------


     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 1.00)       -1.79587       -1.79761        0.00175
     2 1 0.5 4P   1( 2.00)       -1.06106       -1.06264        0.00158
     2 1 1.5 4P   1( 1.00)       -1.03456       -1.03617        0.00161

     eps = 6.4E-17  iter =  9
 
     Etot =   -4514.338619 Ry,   -2257.169310 Ha,  -61420.700523 eV
     Etotps =   -10.959148 Ry,      -5.479574 Ha,    -149.106786 eV
     dEtot_ae =       1.426242 Ry
     dEtot_ps =       1.427234 Ry,   Delta E=      -0.000992 Ry

     Ekin =       4.187220 Ry,       2.093610 Ha,      56.970029 eV
     Encl =     -19.847021 Ry,      -9.923511 Ha,    -270.032460 eV
     Ehrt =       6.665453 Ry,       3.332726 Ha,      90.688099 eV
     Ecxc =      -2.191275 Ry,      -1.095638 Ha,     -29.813819 eV
     Epseu=       0.226476 Ry,       0.113238 Ha,       3.081365 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/pseudo-test/as.in0000644000077300007730000000044412341332535017652 0ustar  giannozzgiannozz &input
   title='As',
   zed=33.,
   rel=2,
   iswitch=2,
   config='[Ar] 3d10 4s2 4p3 '
   dft='LDA',
 /
 &test
   nconf=5
   file_pseudo='Asrel.RRKJ3.UPF',
   configts(1)= '4s2 4p3'
   configts(2)= '4s1 4p4'
   configts(3)= '4s2 4p2'
   configts(4)= '4s1 4p3'
   configts(5)= '4s1 4p3'
 /
atomic/examples/pseudo-test/RhUSPBEnlcc.RRKJ3.UPF0000644000077300007730000154306712341332535022153 0ustar  giannozzgiannozz
Generated using Andrea Dal Corso code (rrkj3)                                   
Author: Andrea Dal Corso   Generation date: unknown                             
Info:      Rh                                                                   
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  2.30000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5P  2  1  0.00      2.55000000000      2.55000000000      0.00000000000
4D  3  2  7.00      2.15000000000      2.45000000000      0.00000000000
4D  3  2  0.00      2.15000000000      2.45000000000      0.00000000000
5S  1  0  2.00      2.30000000000      2.30000000000      0.00000000000




   0                   Version Number
  Rh                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    9.00000000000      Z valence
  -43.85464419000      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
 1491                  Number of points in mesh
    2    3             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       4D  2  7.00
                       5S  0  2.00




  
  2.02640436790E-05  2.04677007038E-05  2.06734045157E-05  2.08811756852E-05
  2.10910349898E-05  2.13030034154E-05  2.15171021591E-05  2.17333526310E-05
  2.19517764562E-05  2.21723954774E-05  2.23952317566E-05  2.26203075777E-05
  2.28476454483E-05  2.30772681026E-05  2.33091985028E-05  2.35434598424E-05
  2.37800755475E-05  2.40190692801E-05  2.42604649395E-05  2.45042866657E-05
  2.47505588410E-05  2.49993060928E-05  2.52505532960E-05  2.55043255756E-05
  2.57606483090E-05  2.60195471287E-05  2.62810479248E-05  2.65451768476E-05
  2.68119603102E-05  2.70814249912E-05  2.73535978372E-05  2.76285060658E-05
  2.79061771681E-05  2.81866389113E-05  2.84699193419E-05  2.87560467881E-05
  2.90450498630E-05  2.93369574671E-05  2.96317987914E-05  2.99296033203E-05
  3.02304008344E-05  3.05342214138E-05  3.08410954408E-05  3.11510536030E-05
  3.14641268966E-05  3.17803466291E-05  3.20997444227E-05  3.24223522175E-05
  3.27482022745E-05  3.30773271791E-05  3.34097598439E-05  3.37455335126E-05
  3.40846817628E-05  3.44272385095E-05  3.47732380088E-05  3.51227148608E-05
  3.54757040136E-05  3.58322407664E-05  3.61923607731E-05  3.65561000460E-05
  3.69234949594E-05  3.72945822531E-05  3.76693990361E-05  3.80479827903E-05
  3.84303713746E-05  3.88166030280E-05  3.92067163741E-05  3.96007504245E-05
  3.99987445829E-05  4.04007386491E-05  4.08067728229E-05  4.12168877079E-05
  4.16311243161E-05  4.20495240713E-05  4.24721288141E-05  4.28989808051E-05
  4.33301227299E-05  4.37655977031E-05  4.42054492726E-05  4.46497214238E-05
  4.50984585843E-05  4.55517056284E-05  4.60095078809E-05  4.64719111226E-05
  4.69389615941E-05  4.74107060008E-05  4.78871915177E-05  4.83684657937E-05
  4.88545769565E-05  4.93455736177E-05  4.98415048775E-05  5.03424203292E-05
  5.08483700649E-05  5.13594046800E-05  5.18755752784E-05  5.23969334776E-05
  5.29235314137E-05  5.34554217471E-05  5.39926576672E-05  5.45352928981E-05
  5.50833817037E-05  5.56369788934E-05  5.61961398273E-05  5.67609204221E-05
  5.73313771562E-05  5.79075670757E-05  5.84895478003E-05  5.90773775284E-05
  5.96711150434E-05  6.02708197197E-05  6.08765515282E-05  6.14883710426E-05
  6.21063394453E-05  6.27305185337E-05  6.33609707262E-05  6.39977590686E-05
  6.46409472403E-05  6.52905995605E-05  6.59467809951E-05  6.66095571628E-05
  6.72789943417E-05  6.79551594761E-05  6.86381201830E-05  6.93279447592E-05
  7.00247021877E-05  7.07284621447E-05  7.14392950068E-05  7.21572718580E-05
  7.28824644965E-05  7.36149454422E-05  7.43547879438E-05  7.51020659861E-05
  7.58568542977E-05  7.66192283578E-05  7.73892644047E-05  7.81670394425E-05
  7.89526312494E-05  7.97461183852E-05  8.05475801992E-05  8.13570968385E-05
  8.21747492552E-05  8.30006192153E-05  8.38347893065E-05  8.46773429465E-05
  8.55283643913E-05  8.63879387439E-05  8.72561519623E-05  8.81330908687E-05
  8.90188431576E-05  8.99134974049E-05  9.08171430770E-05  9.17298705390E-05
  9.26517710645E-05  9.35829368444E-05  9.45234609959E-05  9.54734375723E-05
  9.64329615720E-05  9.74021289482E-05  9.83810366185E-05  9.93697824744E-05
  1.00368465391E-04  1.01377185239E-04  1.02396042889E-04  1.03425140229E-04
  1.04464580169E-04  1.05514466654E-04  1.06574904673E-04  1.07646000272E-04
  1.08727860561E-04  1.09820593726E-04  1.10924309042E-04  1.12039116882E-04
  1.13165128727E-04  1.14302457178E-04  1.15451215971E-04  1.16611519982E-04
  1.17783485242E-04  1.18967228948E-04  1.20162869476E-04  1.21370526392E-04
  1.22590320461E-04  1.23822373665E-04  1.25066809209E-04  1.26323751538E-04
  1.27593326348E-04  1.28875660596E-04  1.30170882519E-04  1.31479121637E-04
  1.32800508778E-04  1.34135176080E-04  1.35483257011E-04  1.36844886382E-04
  1.38220200354E-04  1.39609336462E-04  1.41012433620E-04  1.42429632139E-04
  1.43861073740E-04  1.45306901568E-04  1.46767260207E-04  1.48242295695E-04
  1.49732155535E-04  1.51236988716E-04  1.52756945722E-04  1.54292178550E-04
  1.55842840724E-04  1.57409087312E-04  1.58991074940E-04  1.60588961808E-04
  1.62202907706E-04  1.63833074030E-04  1.65479623798E-04  1.67142721667E-04
  1.68822533946E-04  1.70519228620E-04  1.72232975359E-04  1.73963945538E-04
  1.75712312258E-04  1.77478250355E-04  1.79261936424E-04  1.81063548837E-04
  1.82883267756E-04  1.84721275154E-04  1.86577754833E-04  1.88452892443E-04
  1.90346875500E-04  1.92259893403E-04  1.94192137455E-04  1.96143800883E-04
  1.98115078854E-04  2.00106168499E-04  2.02117268927E-04  2.04148581250E-04
  2.06200308601E-04  2.08272656156E-04  2.10365831149E-04  2.12480042901E-04
  2.14615502834E-04  2.16772424497E-04  2.18951023582E-04  2.21151517952E-04
  2.23374127659E-04  2.25619074964E-04  2.27886584365E-04  2.30176882614E-04
  2.32490198743E-04  2.34826764086E-04  2.37186812301E-04  2.39570579394E-04
  2.41978303746E-04  2.44410226129E-04  2.46866589739E-04  2.49347640213E-04
  2.51853625659E-04  2.54384796678E-04  2.56941406388E-04  2.59523710453E-04
  2.62131967106E-04  2.64766437173E-04  2.67427384105E-04  2.70115073998E-04
  2.72829775624E-04  2.75571760454E-04  2.78341302691E-04  2.81138679289E-04
  2.83964169990E-04  2.86818057344E-04  2.89700626743E-04  2.92612166446E-04
  2.95552967610E-04  2.98523324317E-04  3.01523533604E-04  3.04553895497E-04
  3.07614713033E-04  3.10706292296E-04  3.13828942448E-04  3.16982975756E-04
  3.20168707625E-04  3.23386456631E-04  3.26636544553E-04  3.29919296402E-04
  3.33235040455E-04  3.36584108290E-04  3.39966834816E-04  3.43383558309E-04
  3.46834620444E-04  3.50320366330E-04  3.53841144545E-04  3.57397307169E-04
  3.60989209821E-04  3.64617211695E-04  3.68281675595E-04  3.71982967968E-04
  3.75721458949E-04  3.79497522389E-04  3.83311535897E-04  3.87163880878E-04
  3.91054942569E-04  3.94985110081E-04  3.98954776433E-04  4.02964338596E-04
  4.07014197527E-04  4.11104758218E-04  4.15236429727E-04  4.19409625226E-04
  4.23624762036E-04  4.27882261675E-04  4.32182549897E-04  4.36526056735E-04
  4.40913216542E-04  4.45344468037E-04  4.49820254351E-04  4.54341023065E-04
  4.58907226260E-04  4.63519320560E-04  4.68177767179E-04  4.72883031964E-04
  4.77635585446E-04  4.82435902886E-04  4.87284464317E-04  4.92181754601E-04
  4.97128263470E-04  5.02124485580E-04  5.07170920558E-04  5.12268073049E-04
  5.17416452775E-04  5.22616574578E-04  5.27868958473E-04  5.33174129705E-04
  5.38532618793E-04  5.43944961592E-04  5.49411699341E-04  5.54933378717E-04
  5.60510551894E-04  5.66143776593E-04  5.71833616141E-04  5.77580639528E-04
  5.83385421460E-04  5.89248542420E-04  5.95170588725E-04  6.01152152586E-04
  6.07193832162E-04  6.13296231628E-04  6.19459961228E-04  6.25685637340E-04
  6.31973882537E-04  6.38325325650E-04  6.44740601827E-04  6.51220352601E-04
  6.57765225953E-04  6.64375876376E-04  6.71052964940E-04  6.77797159360E-04
  6.84609134061E-04  6.91489570246E-04  6.98439155964E-04  7.05458586179E-04
  7.12548562841E-04  7.19709794953E-04  7.26942998645E-04  7.34248897242E-04
  7.41628221341E-04  7.49081708879E-04  7.56610105213E-04  7.64214163188E-04
  7.71894643216E-04  7.79652313352E-04  7.87487949369E-04  7.95402334837E-04
  8.03396261201E-04  8.11470527861E-04  8.19625942250E-04  8.27863319916E-04
  8.36183484604E-04  8.44587268337E-04  8.53075511501E-04  8.61649062927E-04
  8.70308779977E-04  8.79055528631E-04  8.87890183570E-04  8.96813628267E-04
  9.05826755075E-04  9.14930465313E-04  9.24125669359E-04  9.33413286743E-04
  9.42794246234E-04  9.52269485934E-04  9.61839953377E-04  9.71506605617E-04
  9.81270409327E-04  9.91132340895E-04  1.00109338652E-03  1.01115454232E-03
  1.02131681442E-03  1.03158121905E-03  1.04194878267E-03  1.05242054203E-03
  1.06299754432E-03  1.07368084725E-03  1.08447151916E-03  1.09537063912E-03
  1.10637929706E-03  1.11749859386E-03  1.12872964144E-03  1.14007356293E-03
  1.15153149273E-03  1.16310457663E-03  1.17479397196E-03  1.18660084767E-03
  1.19852638445E-03  1.21057177487E-03  1.22273822348E-03  1.23502694692E-03
  1.24743917409E-03  1.25997614622E-03  1.27263911701E-03  1.28542935277E-03
  1.29834813254E-03  1.31139674821E-03  1.32457650464E-03  1.33788871983E-03
  1.35133472500E-03  1.36491586478E-03  1.37863349727E-03  1.39248899427E-03
  1.40648374133E-03  1.42061913793E-03  1.43489659763E-03  1.44931754818E-03
  1.46388343170E-03  1.47859570478E-03  1.49345583866E-03  1.50846531937E-03
  1.52362564787E-03  1.53893834021E-03  1.55440492766E-03  1.57002695690E-03
  1.58580599014E-03  1.60174360531E-03  1.61784139617E-03  1.63410097251E-03
  1.65052396032E-03  1.66711200190E-03  1.68386675606E-03  1.70078989831E-03
  1.71788312096E-03  1.73514813336E-03  1.75258666201E-03  1.77020045080E-03
  1.78799126110E-03  1.80596087202E-03  1.82411108053E-03  1.84244370167E-03
  1.86096056872E-03  1.87966353337E-03  1.89855446594E-03  1.91763525554E-03
  1.93690781027E-03  1.95637405739E-03  1.97603594354E-03  1.99589543494E-03
  2.01595451754E-03  2.03621519728E-03  2.05667950023E-03  2.07734947285E-03
  2.09822718214E-03  2.11931471590E-03  2.14061418290E-03  2.16212771310E-03
  2.18385745787E-03  2.20580559021E-03  2.22797430495E-03  2.25036581898E-03
  2.27298237146E-03  2.29582622407E-03  2.31889966122E-03  2.34220499026E-03
  2.36574454176E-03  2.38952066968E-03  2.41353575167E-03  2.43779218923E-03
  2.46229240805E-03  2.48703885816E-03  2.51203401423E-03  2.53728037580E-03
  2.56278046751E-03  2.58853683941E-03  2.61455206715E-03  2.64082875228E-03
  2.66736952248E-03  2.69417703185E-03  2.72125396118E-03  2.74860301817E-03
  2.77622693775E-03  2.80412848233E-03  2.83231044211E-03  2.86077563528E-03
  2.88952690841E-03  2.91856713663E-03  2.94789922400E-03  2.97752610375E-03
  3.00745073859E-03  3.03767612101E-03  3.06820527358E-03  3.09904124922E-03
  3.13018713158E-03  3.16164603526E-03  3.19342110617E-03  3.22551552186E-03
  3.25793249179E-03  3.29067525768E-03  3.32374709384E-03  3.35715130747E-03
  3.39089123904E-03  3.42497026256E-03  3.45939178596E-03  3.49415925141E-03
  3.52927613571E-03  3.56474595056E-03  3.60057224298E-03  3.63675859562E-03
  3.67330862715E-03  3.71022599260E-03  3.74751438375E-03  3.78517752945E-03
  3.82321919607E-03  3.86164318779E-03  3.90045334704E-03  3.93965355489E-03
  3.97924773137E-03  4.01923983594E-03  4.05963386784E-03  4.10043386651E-03
  4.14164391199E-03  4.18326812531E-03  4.22531066892E-03  4.26777574713E-03
  4.31066760646E-03  4.35399053615E-03  4.39774886852E-03  4.44194697945E-03
  4.48658928877E-03  4.53168026076E-03  4.57722440455E-03  4.62322627460E-03
  4.66969047113E-03  4.71662164059E-03  4.76402447616E-03  4.81190371813E-03
  4.86026415449E-03  4.90911062132E-03  4.95844800330E-03  5.00828123421E-03
  5.05861529742E-03  5.10945522637E-03  5.16080610511E-03  5.21267306875E-03
  5.26506130405E-03  5.31797604986E-03  5.37142259771E-03  5.42540629230E-03
  5.47993253204E-03  5.53500676959E-03  5.59063451244E-03  5.64682132340E-03
  5.70357282119E-03  5.76089468102E-03  5.81879263512E-03  5.87727247333E-03
  5.93634004369E-03  5.99600125299E-03  6.05626206742E-03  6.11712851311E-03
  6.17860667674E-03  6.24070270619E-03  6.30342281111E-03  6.36677326356E-03
  6.43076039865E-03  6.49539061513E-03  6.56067037609E-03  6.62660620955E-03
  6.69320470916E-03  6.76047253482E-03  6.82841641336E-03  6.89704313923E-03
  6.96635957517E-03  7.03637265287E-03  7.10708937370E-03  7.17851680938E-03
  7.25066210273E-03  7.32353246834E-03  7.39713519329E-03  7.47147763793E-03
  7.54656723655E-03  7.62241149819E-03  7.69901800733E-03  7.77639442469E-03
  7.85454848797E-03  7.93348801265E-03  8.01322089274E-03  8.09375510159E-03
  8.17509869270E-03  8.25725980049E-03  8.34024664114E-03  8.42406751341E-03
  8.50873079945E-03  8.59424496566E-03  8.68061856352E-03  8.76786023048E-03
  8.85597869077E-03  8.94498275630E-03  9.03488132757E-03  9.12568339450E-03
  9.21739803737E-03  9.31003442773E-03  9.40360182928E-03  9.49810959886E-03
  9.59356718731E-03  9.68998414048E-03  9.78737010013E-03  9.88573480495E-03
  9.98508809149E-03  1.00854398952E-02  1.01868002512E-02  1.02891792958E-02
  1.03925872669E-02  1.04970345054E-02  1.06025314560E-02  1.07090886687E-02
  1.08167167991E-02  1.09254266102E-02  1.10352289731E-02  1.11461348681E-02
  1.12581553859E-02  1.13713017286E-02  1.14855852109E-02  1.16010172614E-02
  1.17176094232E-02  1.18353733557E-02  1.19543208354E-02  1.20744637572E-02
  1.21958141354E-02  1.23183841052E-02  1.24421859237E-02  1.25672319711E-02
  1.26935347522E-02  1.28211068973E-02  1.29499611639E-02  1.30801104373E-02
  1.32115677327E-02  1.33443461958E-02  1.34784591047E-02  1.36139198708E-02
  1.37507420401E-02  1.38889392952E-02  1.40285254557E-02  1.41695144805E-02
  1.43119204685E-02  1.44557576605E-02  1.46010404403E-02  1.47477833364E-02
  1.48960010230E-02  1.50457083222E-02  1.51969202047E-02  1.53496517919E-02
  1.55039183571E-02  1.56597353271E-02  1.58171182836E-02  1.59760829652E-02
  1.61366452683E-02  1.62988212494E-02  1.64626271263E-02  1.66280792795E-02
  1.67951942546E-02  1.69639887630E-02  1.71344796845E-02  1.73066840683E-02
  1.74806191348E-02  1.76563022779E-02  1.78337510658E-02  1.80129832438E-02
  1.81940167351E-02  1.83768696432E-02  1.85615602536E-02  1.87481070355E-02
  1.89365286437E-02  1.91268439206E-02  1.93190718978E-02  1.95132317982E-02
  1.97093430382E-02  1.99074252288E-02  2.01074981786E-02  2.03095818949E-02
  2.05136965864E-02  2.07198626646E-02  2.09281007463E-02  2.11384316556E-02
  2.13508764256E-02  2.15654563011E-02  2.17821927402E-02  2.20011074166E-02
  2.22222222222E-02  2.24455592685E-02  2.26711408895E-02  2.28989896434E-02
  2.31291283154E-02  2.33615799195E-02  2.35963677010E-02  2.38335151390E-02
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 -9.78411938107E+01 -9.89148332463E+01 -9.99467974705E+01 -1.00933588873E+02
 -1.01871591304E+02 -1.02757071753E+02 -1.03586182745E+02 -1.04354965340E+02
 -1.05059352899E+02 -1.05695175573E+02 -1.06258165619E+02 -1.06743963686E+02
 -1.07148125942E+02 -1.07466132299E+02 -1.07693395713E+02 -1.07825272544E+02
 -1.07857074262E+02 -1.07784080332E+02 -1.07601552475E+02 -1.07304750323E+02
 -1.06888948617E+02 -1.06349455774E+02 -1.05681634266E+02 -1.04880922406E+02
 -1.03942858005E+02 -1.02863103671E+02 -1.01637473855E+02 -1.00261963752E+02
 -9.87327799264E+01 -9.70463727895E+01 -9.51994708452E+01 -9.31891166792E+01
 -9.10127047234E+01 -8.86680205722E+01 -8.61532819769E+01 -8.34671811926E+01
 -8.06089287479E+01 -7.75782982405E+01 -7.43756722171E+01 -7.10020887497E+01
 -6.74592883941E+01 -6.37497615003E+01 -5.98767951285E+01 -5.58445196674E+01
 -5.16579542128E+01 -4.73230507478E+01 -4.28467361882E+01 -3.82369519855E+01
 -3.35026906162E+01 -2.86540282154E+01 -2.37021527830E+01 -1.86593871358E+01
 -1.35392058224E+01 -8.35624522683E+00 -3.12630587441E+00  2.13365375923E+00
  7.40553305951E+00  1.26701154451E+01  1.79071060088E+01  2.30951813751E+01
  2.82120528669E+01  3.32345436844E+01  3.81386811020E+01  4.28998042618E+01
  4.74926884282E+01  5.18916861543E+01  5.60708859093E+01  6.00042883837E+01
  6.36660007356E+01  6.70304486240E+01  7.00726058166E+01  7.27682408114E+01
  7.50941797735E+01  7.70285846430E+01  7.85512449729E+01  7.96438819431E+01
  8.02904622012E+01  8.04775192608E+01  8.01944794381E+01  7.94339890692E+01
  7.81922392268E+01  7.64692837954E+01  7.42693461733E+01  7.16011095095E+01
  6.84779848429E+01  6.49183510127E+01  6.09457596905E+01  5.65890983592E+01
  5.18827034582E+01  4.68664153408E+01  4.15855660023E+01  3.60908898376E+01
  3.04383467351E+01  2.46888461474E+01  1.89078593727E+01  1.31649062834E+01
  7.53290119897E+00  2.08734087668E+00 -3.09468426193E+00 -7.93567688162E+00
 -1.23591411980E+01 -1.62912397057E+01 -1.96627279965E+01 -2.24112007427E+01
 -2.44836854826E+01 -2.58396242560E+01 -2.64542861466E+01 -2.63226558053E+01
 -2.54638460441E+01 -2.38890492241E+01 -2.14792144367E+01 -1.80680510826E+01
 -1.34897645538E+01 -7.43674944881E+00 -8.49664391879E-01  8.83082778858E-02
 -5.05867072248E-03  4.21275815926E-03  3.27319536132E-03  3.35318424683E-03
  3.33526638861E-03  3.33081369311E-03  3.32892078072E-03  3.33084732085E-03
  3.33665272957E-03
  
  
    4                  Number of nonzero Dij
    1    1  5.07980946461E-02
    2    2 -2.76626362702E+00
    2    3  2.07100490573E+00
    3    3 -1.54898578734E+00
  
  
    0     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    1    1    1        i  j  (l(j))
 -7.15393534477E-18    Q_int
  0.00000000000E+00  0.00000000000E+00  1.36192040802E-37  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -1.56717274194E-37  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  1.73155828006E-37 -1.76691494608E-37
  0.00000000000E+00  0.00000000000E+00 -1.87619918651E-37  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  5.48625254048E-37  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  5.94175660142E-37  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -6.43766828068E-37  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  7.40377770026E-37  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  2.64486228935E-36  0.00000000000E+00 -2.75286083283E-36
  0.00000000000E+00  0.00000000000E+00 -2.92330751370E-36  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
 -1.15404157892E-35  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
 -2.93403389965E-35  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  3.24260116674E-35  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -1.44350706281E-34 -1.47265932271E-34 -1.50228178035E-34
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  1.69365226066E-34 -1.72797669571E-34  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00 -1.90994322122E-34
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  6.82162881669E-34  0.00000000000E+00  7.10186666993E-34  0.00000000000E+00
 -7.39150847797E-34  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -9.24145446752E-33  0.00000000000E+00  0.00000000000E+00
 -9.81622418530E-33  0.00000000000E+00 -1.02134472363E-32  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  1.22296551469E-32
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
 -3.43658124452E-32  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00 -3.87473030686E-32  0.00000000000E+00
 -4.03241582106E-32 -4.11426784370E-32  0.00000000000E+00  4.28278671383E-32
 -4.36945356133E-32  0.00000000000E+00 -4.54760208118E-32  4.63908375354E-32
  4.73297283833E-32  4.82806562934E-32  4.92556583277E-32  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00 -1.72467026520E-31 -1.75981848668E-31
  0.00000000000E+00 -1.83107789463E-31  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  2.53144231890E-30
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00 -8.68671442116E-30  0.00000000000E+00
  0.00000000000E+00 -9.22597480559E-30  9.41086408025E-30  9.59883484283E-30
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00 -1.10440526731E-29 -1.12659198027E-29
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
 -1.24522926484E-29  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
 -4.35968909651E-29  4.44720335318E-29  0.00000000000E+00  0.00000000000E+00
 -4.72330467001E-29 -4.81821449767E-29  4.91558951566E-29  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00 -5.56344153407E-28  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -6.93211520463E-28  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -7.50995581770E-28  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  2.33266169674E-27
  2.37920449015E-27  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00 -2.73734734112E-27
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -3.08602386122E-27  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -1.17066958335E-26  1.19401986614E-26  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  1.29878059436E-25  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -1.43560062976E-25  0.00000000000E+00  1.49391322787E-25
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  1.82460371934E-25  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00 -5.90093200654E-25  0.00000000000E+00  0.00000000000E+00
  6.26645859559E-25  0.00000000000E+00  0.00000000000E+00 -6.65419950772E-25
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4D    2  7.00          Wavefunction
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5S    0  2.00          Wavefunction
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atomic/examples/make_clean0000755000077300007730000000123112341332535016443 0ustar  giannozzgiannozz#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

# clean all example directories
for dir in all-electron paw-gen-test pseudo-gen pseudo-test vdw-in-tfvw
do
    if test -d $dir/results
    then
        cd $dir
        $ECHO "cleaning `pwd`...\c"
        clean.sh
        $ECHO " done"
        cd ..
    fi
done


if test -d $dir/paw-examples
   then
   cd $dir
   $ECHO "cleaning `pwd`...\c"
   ./clean
   $ECHO " done"
   cd ..
fi


rm -f INPUT_*.html INPUT_*.txt
$ECHO "cleaning all : done"
atomic/examples/paw_examples/0000755000077300007730000000000012341332543017125 5ustar  giannozzgiannozzatomic/examples/paw_examples/input/0000755000077300007730000000000012341332543020264 5ustar  giannozzgiannozzatomic/examples/paw_examples/input/P.in0000644000077300007730000000134112341332535021013 0ustar  giannozzgiannozz &input
    title='P'
    prefix='P/ld1',
      zed=15,
    config='[Ne] 3s2 3p3 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.85,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.2
   lloc=2,
   file_pseudopw='P.pbe-paw_kj.UPF'
   zval=5
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.4000
   author='"Lorenzo Paulatto" '
   tm=.true.
   file_screen='P/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
5
3S  1  0  2.00  0.00  1.50  1.60
3S  1  0  0.00  1.00  1.50  1.60
3P  2  1  3.00  0.00  1.50  1.60
3P  2  1  0.00  1.00  1.50  1.60
3D  3  2 -2.00  0.30  1.55  1.55
atomic/examples/paw_examples/input/Pd.in0000644000077300007730000000154012341332535021160 0ustar  giannozzgiannozz &input
    title='Pd'
    prefix='Pd/ld1',
      zed=46,
    config='[Kr] 5s0 4d10 5p0 4f-2 6s-2 6p-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     !new_core_ps = .true.
     rcore=1.8
   lloc= 1,
   file_pseudopw='Pd.pbe-paw_kj.UPF'
   zval=10
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 2.3000
   author='"Lorenzo Paulatto" '
   tm = .true.
   file_screen='Pd/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
7
4D  3 2  10.00    0.00   2.00    2.45
4D  3 2   0.00    0.45   2.00    2.45
5S  1 0   0.00    0.00   2.00    2.45
5S  1 0   0.00    0.15   2.00    2.45
5P  2 1   0.00    0.00   2.00    2.55
5P  2 1   0.00    1.00   2.00    2.55 
6P  2 1  -2.00    0.90   2.45    2.45 
atomic/examples/paw_examples/input/Cl.in0000644000077300007730000000131112341332535021147 0ustar  giannozzgiannozz &input
    title='Cl'
    prefix='Cl/ld1',
      zed=17,
    config='[Ne] 3s2 3p5 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.85,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.2
   lloc=2,
   file_pseudopw='Cl.pbe-paw_kj.UPF'
   zval=7
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.4000
   author='"Lorenzo Paulatto" '
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
3S  1  0  2.00  0.00  1.50  1.60
3S  1  0  0.00  0.60  1.50  1.60
3P  2  1  5.00  0.00  1.50  1.80
3P  2  1  0.00  0.40  1.50  1.80
3D  3  2 -2.00  0.10  1.60  1.60
atomic/examples/paw_examples/input/O-lda.in0000644000077300007730000000127112341332535021552 0ustar  giannozzgiannozz &input
    title='O',
    prefix='O-lda/ld1'
    zed=8,
    config='[He] 2s2 2p4 3d-2',
    iswitch=3,
    dft='LDA',
    nld=3
      eminld=-4,
      emaxld=4,
      deld=0.01d0
      rlderiv=1.65
 /
 &inputp
   lloc=2,
   pseudotype=3,
   nlcc=.true.
     new_core_ps=.true.
     rcore=1.1
   file_pseudopw='O.lda-paw_kj.UPF'
   author='"Lorenzo Paulatto" '
   lpaw = .true.
     which_augfun='BESSEL'
     rmatch_augfun=1.20
   file_screen='O-lda/ld1.scr'
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S  1  0  2.00  0.00  1.00  1.35
2S  1  0  0.00  0.05  1.00  1.35
2P  2  1  4.00  0.00  1.00  1.55
2P  2  1  0.00  0.05  1.00  1.55
3D  3  2 -2.00  0.15  1.30  1.30
atomic/examples/paw_examples/input/S.in0000644000077300007730000000137212341332535021022 0ustar  giannozzgiannozz &input
    title='S'
    prefix='S/ld1',
      zed=16,
    config='[Ne] 3s2 3p4 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore = 1.2
   lloc=2,
   file_pseudopw='S.pbe-paw_kj.UPF'
   zval=6
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.4000
   author='"Lorenzo Paulatto" '
   tm=.true.
   !bessel_vloc=.true.
   file_screen='S/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
5
3S  1  0  2.00  0.00  1.50  1.60
3S  1  0  0.00  0.55  1.50  1.60
3P  2  1  4.00  0.00  1.50  1.60
3P  2  1  0.00  0.40  1.50  1.60
3D  3  2 -2.00  0.30  1.60  1.60
atomic/examples/paw_examples/input/C.in0000644000077300007730000000130712341332535021000 0ustar  giannozzgiannozz &input
    title='C'
    prefix='C/ld1',
      zed=6,
    config='[He] 2s2 2p2 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore = 0.8
   lloc=2,
   file_pseudopw='C.pbe-paw_kj.UPF'
   zval=4
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.1000
   author='"Lorenzo Paulatto" '
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S  1  0  2.00  0.00  1.00  1.30
2S  1  0  0.00  0.05  1.00  1.30
2P  2  1  2.00  0.00  1.00  1.45
2P  2  1  0.00  0.05  1.00  1.45
3D  3  2 -2.00  0.10  1.10  1.10
atomic/examples/paw_examples/input/Na-2s2p.in0000644000077300007730000000147012341332535021741 0ustar  giannozzgiannozz &input
    title='Na-2s2p'
    prefix='Na-2s2p/ld1',
      zed=11,
    config='1s2 2s2 2p6 3s1 3p0 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.35
    rel=1
 /
 &inputp
   pseudotype=3,
   nlcc=.false.
   lloc=2
   file_pseudopw='Na.pbe-2s2p-paw_kj.UPF'
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='PSQ'
     rmatch_augfun= 2.00000
   author='"Lorenzo Paulatto" '
   tm=.true.
   file_screen='Na-2s2p/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
7
2S    1  0   2.00  0.00    2.00  2.30
3S    1  0   1.00  0.00    2.00  2.30
3S    1  0   0.00  0.10    2.00  2.30
2P    2  1   6.00  0.00    2.00  2.30
3P    2  1   0.00  0.00    2.00  2.30
3P    2  1   0.00  0.30    2.00  2.30
3D    3  2   0.00 -0.10    1.65  1.65
atomic/examples/paw_examples/input/Ge.in0000644000077300007730000000136112341332535021151 0ustar  giannozzgiannozz &input
    title='Ge'
    prefix='Ge/ld1',
      zed=32,
    config='[Ar] 3d10 4s2 4p2 4d-2 4f-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.30,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.4
   lloc=2,
   file_pseudopw='Ge.pbe-paw_kj.UPF'
   zval=4
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.80
     author='"Lorenzo Paulatto" '
     tm=.true.
   file_screen='Ge/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
5
4S  1  0  2.00  0.00  1.50  2.35
4S  1  0  0.00  1.00  1.50  2.35
4P  2  1  2.00  0.00  1.50  2.35
4P  2  1  0.00  1.00  1.50  2.35
4D  3  2 -2.00  0.20  2.15  2.15
atomic/examples/paw_examples/input/Si.in0000644000077300007730000000143712341332535021175 0ustar  giannozzgiannozz &input
    title='Si'
    prefix='Si/ld1',
      zed=14,
    config='[Ne] 3s2 3p2 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.85,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.2
   lloc=2,
   file_pseudopw='Si.pbe-paw_kj.UPF'
   zval=4
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.40
     author='"Lorenzo Paulatto" '
     tm=.true.
   !bessel_vloc=.true.
   file_screen='Si/ld1.scr'
!   lgipaw_reconstruction=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
3S  1  0  2.00  0.00  1.50  1.80
3S  1  0  0.00  2.00  1.50  1.80
3P  2  1  2.00  0.00  1.50  1.80
3P  2  1  0.00  2.00  1.50  1.80
3D  3  2 -2.00  0.20  1.65  1.65
atomic/examples/paw_examples/input/F.in0000644000077300007730000000153412341332535021005 0ustar  giannozzgiannozz &input
    title='F'
    prefix='F/ld1',
      zed=9,
    config='[He] 2s2 2p5 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=0.8
   lloc=2,
   file_pseudopw='F.pbe-paw_kj.UPF'
   zval=7
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.0000
   author='"Lorenzo Paulatto" '
   tm=.true.
   file_screen='F/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S  1  0  2.00  0.00  1.00  1.45
2S  1  0  0.00  0.05  1.00  1.45
2P  2  1  5.00  0.00  1.00  1.60
2P  2  1  0.00  0.10  1.00  1.60
3D  3  2 -2.00  0.15  1.30  1.30
 &test
    ecutmin = 10
    ecutmax = 60
    decut=2
 /
2
2S  1  0  2.00  0.00  1.00  1.60
2P  2  1  5.00  0.00  1.00  1.60
atomic/examples/paw_examples/input/H.in0000644000077300007730000000115212341332535021003 0ustar  giannozzgiannozz &input
    title='H'
    prefix='H/ld1',
      zed=1,
    config='1s1 2p0'
    iswitch=3,
    dft='PBE'
    nld=2,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.05,
 /
 &inputp
   pseudotype=3,
   lloc=1,
   file_pseudopw='H.pbe-paw_kj.UPF'
   zval=1
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='PSQ'
     rmatch_augfun= 0.8000
   author='"Lorenzo Paulatto" '
   tm = .true.
   file_screen='H/ld1.scr'
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
3
1S  1  0  1.00  0.00  0.90   1.00
1S  1  0  0.00  0.05  0.90   1.00
2P  2  1  0.00  0.00  0.75   0.75
atomic/examples/paw_examples/input/Li-1s.in0000644000077300007730000000126412341332535021505 0ustar  giannozzgiannozz &input
    title='Li-1s'
    prefix='Li-1s/ld1',
      zed=3,
    config='1s2 2s1 2p0 3d-2'
    iswitch=3,
    dft='PBE'
    nld=2,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.45,
 /
 &inputp
   pseudotype=3,
   nlcc=.false.,
   lloc=1,
   file_pseudopw='Li.pbe-1s-paw_kj.UPF'
   !zval=1
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='PSQ' !'BESSEL'
     rmatch_augfun= 2.0000
   author='"Lorenzo Paulatto" '
   tm = .true.
   file_screen='Li-1s/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
4
1S  1  0  2.00  0.00  1.00   1.80
2S  1  0  1.00  0.00  1.50   2.10
2S  1  0  0.00  0.05  1.50   2.10
2P  2  1  0.00  0.00  1.65   1.65
atomic/examples/paw_examples/input/O.in0000644000077300007730000000126112341332535021013 0ustar  giannozzgiannozz &input
    title='O',
    prefix='O/ld1'
    zed=8,
    config='[He] 2s2 2p4 3d-2',
    iswitch=3,
    dft='PBE',
    nld=3
      eminld=-4,
      emaxld=4,
      deld=0.01d0
      rlderiv=1.65
 /
 &inputp
   lloc=2,
   pseudotype=3,
   nlcc=.true.
     new_core_ps=.true.
     rcore=1.1
   file_pseudopw='O.pbe-paw_kj.UPF'
   author='"Lorenzo Paulatto" '
   lpaw = .true.
     which_augfun='BESSEL'
     rmatch_augfun=1.30
   file_screen='O/ld1.scr'
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S  1  0  2.00  0.00  1.00  1.35
2S  1  0  0.00  0.05  1.00  1.35
2P  2  1  4.00  0.00  1.00  1.55
2P  2  1  0.00  0.05  1.00  1.55
3D  3  2 -2.00  0.15  1.30  1.30
atomic/examples/paw_examples/input/Fe.in0000644000077300007730000000144612341332535021154 0ustar  giannozzgiannozz &input
    title='Fe'
    prefix='Fe/ld1',
      zed=26,
    config='[Ar] 4s2 3d6 4p0'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-10,
        emaxld=10
        deld=0.01d0,
        rlderiv=2.3,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.2000
   lloc=-2,
     rcloc=2.2000
   file_pseudopw='Fe.pbe-paw_kj.UPF'
   zval=8
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 2.3000
   author='"Lorenzo Paulatto" '
   tm = .true.
!nX n  l   occ   nrg   rmin   rcut
 /
6
3D  3 2 6.00    0.00    1.50    2.2000
3D  3 2 0.00   -0.40    1.50    2.2000
4S  1 0 2.00    0.00    1.50    2.2000
4S  1 0 0.00    0.30    1.50    2.2000
4P  2 1 0.00    0.00    1.50    2.2000
4P  2 1 0.00    0.70    1.50    2.2000

atomic/examples/paw_examples/input/N.in0000644000077300007730000000132612341332535021014 0ustar  giannozzgiannozz &input
    title='N',
    prefix='N/ld1'
    zed=7,
    rel=1
    config='[He] 2s2 2p3 3d-2',
    iswitch=3,
    dft='PBE',
    nld=3
      eminld=-4,
      emaxld=4,
      deld=0.01d0
      rlderiv=1.50
 /
 &inputp
   file_screen='N/scr.dat'
   lloc=2,
   pseudotype=3,
   nlcc=.true.
     new_core_ps=.true.
     rcore=0.8
   file_pseudopw='N.pbe-paw_kj.UPF'
   author='"Lorenzo Paulatto" '
   lpaw = .true.
     which_augfun='BESSEL'
     rmatch_augfun=1.00
   file_screen='N/ld1.scr'
   tm=.true.
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S  1  0  2.00  0.00  1.00  1.30
2S  1  0  0.00  0.05  1.00  1.30
2P  2  1  3.00  0.00  1.00  1.45
2P  2  1  0.00  0.05  1.00  1.45
3D  3  2 -2.00  0.15  1.10  1.10
atomic/examples/paw_examples/input/Cu.in0000644000077300007730000000153112341332535021164 0ustar  giannozzgiannozz &input
    title='Cu'
    prefix='Cu/ld1',
      zed=29,
    config='[Ar] 4s1.0 3d10.0 4p0.0 5p-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.6
   lloc= 1,
   file_pseudopw='Cu.pbe-paw_kj.UPF'
   zval=11
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 2.0000
   author='"Lorenzo Paulatto" '
   tm = .true.
   file_screen='Cu/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
7
3D  3 2  10.00    0.00   2.00    2.10
3D  3 2   0.00    0.15   2.00    2.10
4S  1 0   1.00    0.00   2.00    2.10
4S  1 0   0.00    0.20   2.00    2.10
4P  2 1   0.00    0.00   2.00    2.30
4P  2 1   0.00    0.50   2.00    2.30
5P  2 1  -2.00    0.60   2.20    2.20
atomic/examples/paw_examples/input/Be.in0000644000077300007730000000137612341332535021152 0ustar  giannozzgiannozz &input
    title='Be'
    prefix='Be/ld1',
      zed=4,
    config='[He] 2s2 2p0 3d-2'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=1.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore=1.40
   lloc=2,
   file_pseudopw='Be.pbe-paw_kj.UPF'
   zval=2
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 1.4000
   author='"Lorenzo Paulatto" '
   tm=.true.
   file_screen='Be/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
5
2S    1  0   2.00  0.00    1.50  1.60
2S    1  0   0.00  1.05    1.50  1.60
2P    2  1   0.00  0.00    1.50  1.60
2P    2  1   0.00  0.10    1.50  1.60
3D    3  2  -2.00  0.15    1.60  1.60
atomic/examples/paw_examples/input/Li.in0000644000077300007730000000124612341332535021164 0ustar  giannozzgiannozz &input
    title='Li'
    prefix='Li/ld1',
      zed=3,
    config='1s2 2s1 2p0 3d-2'
    iswitch=3,
    dft='PBE'
    nld=2,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.45,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     new_core_ps = .true.
     rcore = 1.80
   lloc=1,
   file_pseudopw='Li.pbe-paw_kj.UPF'
   zval=1
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='PSQ'
     rmatch_augfun= 2.0000
   author='"Lorenzo Paulatto" '
   tm = .true.
   file_screen='Li/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
3
2S  1  0  1.00  0.00  1.50   2.05
2S  1  0  0.00  1.05  1.50   2.05
2P  2  1  0.00  1.80  2.00   2.00
atomic/examples/paw_examples/plot_dlog0000755000077300007730000000350012341332535021035 0ustar  giannozzgiannozz#!/bin/bash

if ! which gnuplot >/dev/null 2>&1; then
   echo "You need gnuplot to use this script"
   exit 5
fi

if [ $# -lt 1 ]; then
   echo "Please specify date directory as argument #1"
   echo
   echo "You must have used ld1.x with prefix='\$1/ld1'"
   echo "for this script to work"
   exit 3 
fi

if [ ! -s $1/ld1.dlog ] ; then
   echo "Wrong prefix: directory \"$1\" does not contain dlog files!"
   echo "Syntax: $0 Xy"
   echo
   echo "you must have used ld1.x with prefix='$1/ld1'"
   echo "for this script to work"
   exit 4
fi

label[2]='s: l=0'
label[3]='p: l=1'
label[4]='d: l=2'
label[5]='f: l=3'
label[6]='g: l=4'

nld=`head -n1 $1/ld1ps.dlog|wc -w`
every=$[`cat $1/ld1ps.dlog|wc -l`/25]

plot='plot '
for i in `seq 2 $nld`;do
   s=$[$i-1]
   s2=$[$i+2]
   if [ $AEonly ] ; then
      plot="$plot""'$1/ld1.dlog' u 1:$i t '${label[$i]}' w l, "
   else
      #plot="$plot""'$1/ld1.dlog' u 1:$i every $every t 'AE - ${label[$i]}' w p, '$1/ld1ps.dlog' u 1:$i t 'PS - ${label[$i]}', "
      plot="$plot""'$1/ld1ps.dlog' u 1:$i t 'log deriv (pseudo) - ${label[$i]}' w l lw 2.5 lt $s, '$1/ld1.dlog' u 1:$i t 'log deriv (all elec) - ${label[$i]}' w l lt $s, " 
      plot="$plot""'$1/ld1.pwe' u 1:(\$$i*10) w l lw 1 lt $s2 t 'Plane-wave exp. - ${label[$i]}', "
      #plot="$plot""'$1/ld1.pwe' u 1:(log10(\$$i*100+1)) w l lw 1 lt $s2 t 'pwe - ${label[$i]}', "
   fi
   #plot="$plot""'$1/ld1.dlog' u 1:$i, '$1/ld1ps.dlog' u 1:$i, "
done
#plot="$plot 'zeros' w l, 'zeros2' w l"
plot="$plot x*0 w l lt 7 not, x*0+1 w l lt 7 t 'Plane Wave Expansion ~ 0.1%'"
#echo $plot

cat << EOF | gnuplot
set style data l
set yr [-10:10]
set xtics -10,1,10 font "serif,8"
set x2tics -10,1,10 font "serif,8"
unset ytics
set terminal postscript solid color
set output '$1-dlog.ps'
$plot
EOF

echo "graph saved to '$1-dlog.ps'"

#gv -antialias -scale 4 $1/dlog.eps

atomic/examples/paw_examples/oxygen/0000755000077300007730000000000012341332543020436 5ustar  giannozzgiannozzatomic/examples/paw_examples/oxygen/gen.in0000644000077300007730000000115612341332535021543 0ustar  giannozzgiannozz &input
        title='O',
        zed=8.0,
        rel=0,
        beta=0.5,
        iswitch=3,
        dft='PBE',
        prefix='tmp/ld1'
        nld=0
 /
4
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  4.0  1
3D  3  2 -1.0  1
 &inputp
   pseudotype=3,
   nlcc=.true., rcore=0.50
   lloc=2,
   file_pseudopw='O.PBE.RRKJ3.UPF',
   zval=6.d0,
   lpaw=.true.
 /
5
2S  2  0  2.00  0.00  1.40  1.70
2S  2  0  0.00  0.05  1.40  1.70
2P  2  1  4.00  0.00  1.40  1.70
2P  2  1  0.00  0.05  1.40  1.70
3D  3  2 -2.00  0.15  1.40  1.40
 &test
  nconf=1,
 / 
2
2S  1  0  2.00  0.00  1.40  1.70  1
2P  2  1  4.00  0.00  1.40  1.70  1
atomic/examples/paw_examples/oxygen/spin.in0000644000077300007730000000144312341332535021742 0ustar  giannozzgiannozz &input
        title='O',
        zed=8.0,
        lsd=1,
        rel=0,
        beta=0.5,
        iswitch=2,
        dft='PBE',
        prefix='tmp/ld1'
        nld=0
 /
8
1S  1  0  1.0  1
2S  2  0  1.0  1
2P  2  1  2.0  1
3D  3  2 -1.0  1
1S  1  0  1.0  2
2S  2  0  1.0  2
2P  2  1  2.0  2
3D  3  2 -1.0  2
 &test
  file_pseudo='O.PBE.RRKJ3.UPF',
  nconf=3,
 / 
4
2S  1  0  1.00  0.00  1.40  1.60  1
2P  2  1  2.00  0.00  1.40  1.60  1
2S  1  0  1.00  0.00  1.40  1.60  2
2P  2  1  2.00  0.00  1.40  1.60  2
4
2S  1  0  0.00  0.00  1.40  1.60  1
2P  2  1  3.00  0.00  1.40  1.60  1
2S  1  0  0.00  0.00  1.40  1.60  2
2P  2  1  3.00  0.00  1.40  1.60  2
4
2S  1  0  1.00  0.00  1.40  1.60  1
2P  2  1  1.00  0.00  1.40  1.60  1
2S  1  0  1.00  0.00  1.40  1.60  2
2P  2  1  3.00  0.00  1.40  1.60  2
atomic/examples/paw_examples/oxygen/test.in0000644000077300007730000000077012341332535021752 0ustar  giannozzgiannozz &input
        title='O',
        zed=8.0,
        rel=0,
        beta=0.5,
        iswitch=2,
        dft='PBE',
        prefix='tmp/ld1'
        nld=0
 /
4
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  4.0  1
3D  3  2 -1.0  1
 &test
  file_pseudo='O.PBE.RRKJ3.UPF',
  nconf=3,
 / 
2
2S  1  0  2.00  0.00  1.40  1.60  1
2P  2  1  4.00  0.00  1.40  1.60  1
2
2S  1  0  0.00  0.00  1.40  1.60  1
2P  2  1  6.00  0.00  1.40  1.60  1
2
2S  1  0  0.00  0.00  1.40  1.60  1
2P  2  1  4.00  0.00  1.40  1.60  1
atomic/examples/paw_examples/README0000644000077300007730000000326112341332535020010 0ustar  giannozzgiannozzThis directory contains examples of PAW generation and testing.

In the input/ directory you will find some input files for ld1.x;
these input files were used to generate PAW datasets in autumn 2007
and spring 2008. The resulting datasets should be reasonably well
behaved and tested but, as the PAW implementation in ld1.x is still
young, they cannot be guaranteed to be 100% safe.

In the oxygen/ directory you will find an example on how to set up
a pseudopotential test for oxygen. 
The file gen.in is used to generate the dataset, test.in tests a few 
sample configurations, spin.in can be used to test a few configu-
rations in LSDA. Check that the results match the ones in oxygen/ref
directory.

Remember that testing a pseudopotential with ld1.x is useful, but
is not sufficient to prove its transferability.

The "test" script in this directory will generate all the datasets
and run the oxygen test, the outputs will be saved in the results/
directory. Furthermore it will use the script plot_dlog to generate
a graph of logarithmic derivative and partial wave expansion for
each input.

The resulting plots should be read as follow: for each
angular momentum, up to the maximum present in the atom, the
all-electron and pseudo logarithmic derivative are plotted, if the
pseudo-derivative has a divergence which is not present in the all-
electron one, there is probably a ghost state. The plot of plane-wave
expansion shows how good is the basis of localized wavefunctions
inside the augmentation spheres, it should never be higher than 0.1%
in the 0-2 Ry range.

If you wish to check that ld1.x is working correctly you can compare
results/ with reference/ and check that the results are the same.


atomic/examples/paw_examples/test0000755000077300007730000000205512341332535020035 0ustar  giannozzgiannozz#!/bin/bash
error(){
 echo "$1"
 exit $2
}

cd $(dirname $0) || 
   error "Cannot find myself! Run the script as ./test" 4

LD1=$(cd ../../../bin/; echo `pwd`/ld1.x)
test -x $LD1 ||
   error "Cannot find ld1.x, or not executable." 126
 
#### run oxygen test ####

cd oxygen
mkdir -p tmp
echo "Running oxygen test..."
echo " * generating"
$LD1 < gen.in > gen.out ||
   error "ld1 failed! Aborting" 7
echo " * testing"
$LD1 < test.in > test.out ||
   error "ld1 failed! Aborting" 8
echo " * testing with spin"
$LD1 < spin.in > spin.out ||
   error "ld1 failed! Aborting" 9
echo "done"

cd ..

#### generate pseudopotentials ####
echo 
echo "Generating PAW datasets library"

mkdir -p results || 
   error "Cannot create directory \"results\": check permissions" 126

LIST=$(cd input;ls *.in)

cd results

for input in $LIST; do
  echo -n " * ${input/.in/}: ($(date +%T))..."
  mkdir -p ${input/.in/}
  $LD1 < ../input/$input > ${input/.in/.out} ||
    error "ld1 failed! Aborting..." 3
  echo -n " plotting..."
  ../plot_dlog ${input/.in/} >/dev/null
  echo " done"
done
atomic/examples/paw_examples/clean0000755000077300007730000000040412341332535020134 0ustar  giannozzgiannozz#!/bin/bash
error(){
 echo "$1"
 exit $2
}

cd $(dirname $0) || 
   error "Cannot find myself! Run the script as ./clean" 4

# clean CRASH files
rm -rf `find . -name CRASH`

# clean oxygen
cd oxygen
rm -rf *.UPF *.out tmp/*
cd ..

\rm -rf results >& /dev/null
atomic/examples/paw_examples/reference/0000755000077300007730000000000012341332543021063 5ustar  giannozzgiannozzatomic/examples/paw_examples/reference/Cu.out0000644000077300007730000002636112341332535022174 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:32 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Cu                                                                         
     scalar relativistic calculation

     atomic number is 29.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -650.5490      -325.2745     -8851.1686
     2 0     2S 1( 2.00)       -78.0904       -39.0452     -1062.4742
     2 1     2P 1( 6.00)       -67.3965       -33.6983      -916.9767
     3 0     3S 1( 2.00)        -8.4306        -4.2153      -114.7035
     3 1     3P 1( 6.00)        -5.3025        -2.6512       -72.1435
     4 0     4S 1( 1.00)        -0.3388        -0.1694        -4.6095
     3 2     3D 1(10.00)        -0.3703        -0.1852        -5.0382
     4 1     4P 1( 0.00)        -0.0512        -0.0256        -0.6969

     eps = 1.2E-15  iter = 24

     Etot =   -3309.701364 Ry,   -1654.850682 Ha,  -45030.777136 eV

     Ekin =    3358.932115 Ry,    1679.466058 Ha,   45700.595573 eV
     Encl =   -7969.313496 Ry,   -3984.656748 Ha, -108428.024318 eV
     Eh   =    1435.750605 Ry,     717.875302 Ha,   19534.380420 eV
     Exc  =    -135.070588 Ry,     -67.535294 Ha,   -1837.728811 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0521   =    0.0037  r(max) =   0.0341
     s(1S/2S) = -0.004028
     s(1S/3S) = -0.001489
     s(1S/4S) = -0.000324
     s(2S/2S) =  1.000000   =   0.2352   =    0.0653  r(max) =   0.1960
     s(2S/3S) = -0.000863
     s(2S/4S) = -0.000184
     s(2P/2P) =  1.000000   =   0.2064   =    0.0523  r(max) =   0.1585
     s(2P/3P) = -0.000685
     s(2P/4P) = -0.000077
     s(3S/3S) =  1.000000   =   0.7119   =    0.5863  r(max) =   0.6112
     s(3S/4S) = -0.000107
     s(3P/3P) =  1.000000   =   0.7494   =    0.6650  r(max) =   0.6189
     s(3P/4P) = -0.000047
     s(4S/4S) =  1.000000   =   2.9361   =   10.2154  r(max) =   2.2710
     s(3D/3D) =  1.000000   =   1.0474   =    1.5758  r(max) =   0.6036
     s(4P/4P) =  1.000000   =   5.1793   =   33.4230  r(max) =   3.6517

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=1, matching radius rcloc =   2.2000

      Computing core charge for nlcc: 

       r > 1.60 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   3.22


      Wfc   3D  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  3D rcutus= 2.081  Estimated cut-off energy=    27.19 Ry


      Wfc   3D  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  3D rcutus= 2.081  Estimated cut-off energy=    47.22 Ry


      Wfc   4S  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.081  Estimated cut-off energy=    10.02 Ry


      Wfc   4S  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.081  Estimated cut-off energy=    10.82 Ry


      Wfc   4P  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.300  Estimated cut-off energy=    13.47 Ry


      Wfc   4P  rcut= 1.979  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.300  Estimated cut-off energy=    14.19 Ry

      The bmat matrix
    -1.14188    -1.25381     0.00000     0.00000     0.00000     0.00000
    -1.09371    -1.86178     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.00838     0.01845     0.00000     0.00000
     0.00000     0.00000    -0.01341     0.01665     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00239    -0.00198
     0.00000     0.00000     0.00000     0.00000    -0.01004    -0.01441

      The bmat + epsilon qq matrix
    -1.39782    -1.29008     0.00000     0.00000     0.00000     0.00000
    -1.00418    -1.84865     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00911     0.00662     0.00000     0.00000
     0.00000     0.00000     0.00663     0.00309     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00210    -0.00927
     0.00000     0.00000     0.00000     0.00000    -0.00929    -0.03319

      The qq matrix
     0.69115    -0.24177     0.00000     0.00000     0.00000     0.00000
    -0.24177     0.08754     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.05164    -0.05914     0.00000     0.00000
     0.00000     0.00000    -0.05914    -0.06778     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00568    -0.01459
     0.00000     0.00000     0.00000     0.00000    -0.01459    -0.03755


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  2:  1  2  0.6911  0.0000  0.4178  0.0000  0.4104
         2  2:  1  2  0.3076  0.0000  0.1114  0.0000  0.0299
         2  2:  2  2  0.0875  0.0000 -0.0283  0.0000 -0.0908
         3  0:  1  2  0.0000  0.0000  0.0365
         3  0:  2  2  0.0000  0.0000  0.1230
         3  0:  3  0 -0.0516
         4  0:  1  2  0.0000  0.0000  0.0367
         4  0:  2  2  0.0000  0.0000  0.1354
         4  0:  3  0 -0.0592
         4  0:  4  0 -0.0678
         5  1:  1  2  0.0000 -0.0455  0.0000 -0.0307
         5  1:  2  2  0.0000 -0.0568  0.0000 -0.0613
         5  1:  3  0  0.0000  0.0273
         5  1:  4  0  0.0000  0.0305
         5  1:  5  1 -0.0057  0.0000 -0.0176
         6  1:  1  2  0.0000 -0.1008  0.0000 -0.0642
         6  1:  2  2  0.0000 -0.1352  0.0000 -0.1463
         6  1:  3  0  0.0000  0.0665
         6  1:  4  0  0.0000  0.0743
         6  1:  5  1 -0.0146  0.0000 -0.0422
         6  1:  6  1 -0.0376  0.0000 -0.1010
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  24.72 Ry

     Estimated PAW energy = -212.944286 Ryd

     The PAW screened D coefficients
    -1.39781    -1.20760     0.00000     0.00000     0.00000     0.00000
    -1.20760    -1.84865     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00911     0.00664     0.00000     0.00000
     0.00000     0.00000     0.00664     0.00309     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00210    -0.00929
     0.00000     0.00000     0.00000     0.00000    -0.00929    -0.03319

     The PAW descreened D coefficients (US)
    -4.45332    -3.04127     0.00000     0.00000     0.00000     0.00000
    -3.04127    -2.89232     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.15585    -0.16958     0.00000     0.00000
     0.00000     0.00000    -0.16958    -0.18502     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.05747    -0.13793
     0.00000     0.00000     0.00000     0.00000    -0.13793    -0.33225

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Cu                                                                         
     scalar relativistic calculation

     atomic number is 29.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -650.5490      -325.2745     -8851.1686
     2 0     2S 1( 2.00)       -78.0904       -39.0452     -1062.4742
     2 1     2P 1( 6.00)       -67.3965       -33.6983      -916.9767
     3 0     3S 1( 2.00)        -8.4306        -4.2153      -114.7035
     3 1     3P 1( 6.00)        -5.3025        -2.6512       -72.1435
     4 0     4S 1( 1.00)        -0.3388        -0.1694        -4.6095
     3 2     3D 1(10.00)        -0.3703        -0.1852        -5.0382
     4 1     4P 1( 0.00)        -0.0512        -0.0256        -0.6969

     eps = 1.2E-15  iter = 24

     Etot =   -3309.701364 Ry,   -1654.850682 Ha,  -45030.777136 eV

     Ekin =    3358.932115 Ry,    1679.466058 Ha,   45700.595573 eV
     Encl =   -7969.313496 Ry,   -3984.656748 Ha, -108428.024318 eV
     Eh   =    1435.750605 Ry,     717.875302 Ha,   19534.380420 eV
     Exc  =    -135.070588 Ry,     -67.535294 Ha,   -1837.728811 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0521   =    0.0037  r(max) =   0.0341
     s(1S/2S) = -0.004028
     s(1S/3S) = -0.001489
     s(1S/4S) = -0.000324
     s(2S/2S) =  1.000000   =   0.2352   =    0.0653  r(max) =   0.1960
     s(2S/3S) = -0.000863
     s(2S/4S) = -0.000184
     s(2P/2P) =  1.000000   =   0.2064   =    0.0523  r(max) =   0.1585
     s(2P/3P) = -0.000685
     s(2P/4P) = -0.000077
     s(3S/3S) =  1.000000   =   0.7119   =    0.5863  r(max) =   0.6112
     s(3S/4S) = -0.000107
     s(3P/3P) =  1.000000   =   0.7494   =    0.6650  r(max) =   0.6189
     s(3P/4P) = -0.000047
     s(4S/4S) =  1.000000   =   2.9361   =   10.2154  r(max) =   2.2710
     s(3D/3D) =  1.000000   =   1.0474   =    1.5758  r(max) =   0.6036
     s(4P/4P) =  1.000000   =   5.1793   =   33.4230  r(max) =   3.6517

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.65508
     Computing logarithmic derivative in   2.65508
     Computing the partial wave expansion 

     ---------------------- Testing the pseudopotential ----------------------

     Cu                                                                         
     scalar relativistic calculation

     atomic number is 29.00   valence charge is 11.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     3D   1(10.00)       -0.37030       -0.37032        0.00002
     1 0     4S   1( 1.00)       -0.33880       -0.33881        0.00001
     2 1     4P   1( 0.00)       -0.05122       -0.05125        0.00002

     eps = 1.2E-15  iter =  6

     Etot =   -3309.701364 Ry,   -1654.850682 Ha,  -45030.777136 eV
     Etotps =  -212.944289 Ry,    -106.472144 Ha,   -2897.254391 eV

     Ekin =     187.494610 Ry,      93.747305 Ha,    2550.993906 eV
     Encl =    -365.861096 Ry,    -182.930548 Ha,   -4977.793367 eV
     Ehrt =     100.492756 Ry,      50.246378 Ha,    1367.273483 eV
     Ecxc =    -135.070559 Ry,     -67.535279 Ha,   -1837.728412 eV
     (Ecc =      -3.851815 Ry,      -1.925907 Ha,     -52.406606 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/H-dlog.ps0000644000077300007730000013642712341332535022557 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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/PL { stroke userlinewidth setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/LTw { PL [] 1 setgray } def
/LTb { BL [] 0 0 0 DL } def
/LTa { AL [1 udl mul 2 udl mul] 0 setdash 0 0 0 setrgbcolor } def
/LT0 { PL [] 1 0 0 DL } def
/LT1 { PL [4 dl 2 dl] 0 1 0 DL } def
/LT2 { PL [2 dl 3 dl] 0 0 1 DL } def
/LT3 { PL [1 dl 1.5 dl] 1 0 1 DL } def
/LT4 { PL [5 dl 2 dl 1 dl 2 dl] 0 1 1 DL } def
/LT5 { PL [4 dl 3 dl 1 dl 3 dl] 1 1 0 DL } def
/LT6 { PL [2 dl 2 dl 2 dl 4 dl] 0 0 0 DL } def
/LT7 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 1 0.3 0 DL } def
/LT8 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 0.5 0.5 0.5 DL } def
/Pnt { stroke [] 0 setdash
   gsave 1 setlinecap M 0 0 V stroke grestore } def
/Dia { stroke [] 0 setdash 2 copy vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke
  Pnt } def
/Pls { stroke [] 0 setdash vpt sub M 0 vpt2 V
  currentpoint stroke M
  hpt neg vpt neg R hpt2 0 V stroke
  } def
/Box { stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke
  Pnt } def
/Crs { stroke [] 0 setdash exch hpt sub exch vpt add M
  hpt2 vpt2 neg V currentpoint stroke M
  hpt2 neg 0 R hpt2 vpt2 V stroke } def
/TriU { stroke [] 0 setdash 2 copy vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke
  Pnt  } def
/Star { 2 copy Pls Crs } def
/BoxF { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V  hpt2 0 V  0 vpt2 V
  hpt2 neg 0 V  closepath fill } def
/TriUF { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath fill } def
/TriD { stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke
  Pnt  } def
/TriDF { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath fill} def
/DiaF { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath fill } def
/Pent { stroke [] 0 setdash 2 copy gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore Pnt } def
/PentF { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath fill grestore } def
/Circle { stroke [] 0 setdash 2 copy
  hpt 0 360 arc stroke Pnt } def
/CircleF { stroke [] 0 setdash hpt 0 360 arc fill } def
/C0 { BL [] 0 setdash 2 copy moveto vpt 90 450  arc } bind def
/C1 { BL [] 0 setdash 2 copy        moveto
       2 copy  vpt 0 90 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C2 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C3 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C4 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C5 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 90 arc
       2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc } bind def
/C6 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 90 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C7 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 0 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C8 { BL [] 0 setdash 2 copy moveto
      2 copy vpt 270 360 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C9 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 270 450 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C10 { BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
       2 copy moveto
       2 copy vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C11 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
       2 copy moveto
       2 copy  vpt 270 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C12 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C13 { BL [] 0 setdash  2 copy moveto
       2 copy  vpt 0 90 arc closepath fill
       2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C14 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 360 arc closepath fill
               vpt 0 360 arc } bind def
/C15 { BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/Rec   { newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
       neg 0 rlineto closepath } bind def
/Square { dup Rec } bind def
/Bsquare { vpt sub exch vpt sub exch vpt2 Square } bind def
/S0 { BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare } bind def
/S1 { BL [] 0 setdash 2 copy vpt Square fill Bsquare } bind def
/S2 { BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S3 { BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare } bind def
/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
       exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
       Bsquare } bind def
/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
       Bsquare } bind def
/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
       Bsquare } bind def
/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy vpt Square fill Bsquare } bind def
/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
/D0 { gsave translate 45 rotate 0 0 S0 stroke grestore } bind def
/D1 { gsave translate 45 rotate 0 0 S1 stroke grestore } bind def
/D2 { gsave translate 45 rotate 0 0 S2 stroke grestore } bind def
/D3 { gsave translate 45 rotate 0 0 S3 stroke grestore } bind def
/D4 { gsave translate 45 rotate 0 0 S4 stroke grestore } bind def
/D5 { gsave translate 45 rotate 0 0 S5 stroke grestore } bind def
/D6 { gsave translate 45 rotate 0 0 S6 stroke grestore } bind def
/D7 { gsave translate 45 rotate 0 0 S7 stroke grestore } bind def
/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
/D9 { gsave translate 45 rotate 0 0 S9 stroke grestore } bind def
/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
/D11 { gsave translate 45 rotate 0 0 S11 stroke grestore } bind def
/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
/D13 { gsave translate 45 rotate 0 0 S13 stroke grestore } bind def
/D14 { gsave translate 45 rotate 0 0 S14 stroke grestore } bind def
/D15 { gsave translate 45 rotate 0 0 S15 stroke grestore } bind def
/DiaE { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke } def
/BoxE { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke } def
/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke } def
/TriDE { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke } def
/PentE { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V Opaque stroke } def
/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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stroke
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1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
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238 2857 M
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stroke
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stroke
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stroke
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9 -3 V
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stroke
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8 -5 V
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8 -5 V
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8 -5 V
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stroke
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9 -5 V
8 -5 V
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8 -5 V
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8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
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8 -7 V
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8 -7 V
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8 -8 V
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8 -8 V
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8 -8 V
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8 -7 V
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8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
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8 -9 V
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9 -10 V
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8 -9 V
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8 -10 V
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8 -10 V
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8 -11 V
8 -11 V
9 -12 V
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8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
stroke
6348 966 M
8 -14 V
8 -14 V
9 -14 V
8 -15 V
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8 -15 V
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8 -15 V
8 -16 V
9 -16 V
8 -15 V
9 -17 V
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8 -16 V
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8 -21 V
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8 -21 V
9 -22 V
8 -22 V
8 -22 V
9 -23 V
8 -23 V
9 -24 V
8 -23 V
4 -12 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 2557 M
8 0 V
9 0 V
8 -1 V
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8 0 V
8 -1 V
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8 -1 V
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9 -1 V
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9 -1 V
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9 0 V
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8 0 V
9 -1 V
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8 0 V
9 -1 V
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8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
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8 -1 V
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stroke
1096 2532 M
9 0 V
8 0 V
9 0 V
8 0 V
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9 -1 V
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9 0 V
8 0 V
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8 0 V
8 -1 V
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8 0 V
8 0 V
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9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 0 V
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8 0 V
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8 0 V
8 0 V
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8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
stroke
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8 0 V
8 0 V
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8 0 V
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8 0 V
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8 -1 V
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8 0 V
9 0 V
8 -1 V
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8 0 V
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8 0 V
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8 0 V
8 0 V
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8 0 V
9 0 V
8 0 V
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8 0 V
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8 0 V
8 0 V
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8 0 V
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8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
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stroke
2847 2520 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
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8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
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8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
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stroke
3722 2520 M
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stroke
4597 2521 M
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stroke
5472 2537 M
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9 1 V
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9 1 V
8 1 V
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8 1 V
8 1 V
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8 1 V
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stroke
6348 2600 M
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8 1 V
9 2 V
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8 1 V
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8 1 V
8 1 V
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8 1 V
9 2 V
8 1 V
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8 2 V
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8 2 V
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8 1 V
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9 1 V
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9 1 V
8 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
9 1 V
8 2 V
8 2 V
9 2 V
8 1 V
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8 2 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 3048 M
8 0 V
9 0 V
8 -1 V
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8 -1 V
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9 -1 V
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stroke
1096 3004 M
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stroke
1972 2957 M
8 -1 V
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stroke
2847 2906 M
8 -1 V
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stroke
3722 2851 M
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8 0 V
8 -1 V
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8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
stroke
4597 2791 M
9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 0 V
9 -1 V
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8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
5472 2725 M
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 0 V
8 -1 V
9 -1 V
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9 -1 V
8 -1 V
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9 -1 V
8 -1 V
9 -1 V
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9 -1 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
stroke
6348 2653 M
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 3048 M
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
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9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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9 -1 V
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9 0 V
8 -1 V
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9 -1 V
8 0 V
9 -1 V
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8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 3004 M
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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9 -1 V
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9 -1 V
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8 -1 V
9 0 V
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9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 0 V
9 0 V
8 -1 V
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9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
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8 -1 V
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8 -1 V
8 0 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
stroke
1972 2957 M
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
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1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
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1.000 UL
LT6
238 2520 M
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1.000 UL
LT6
LTb
6311 3787 M
(Plane Wave Expansion ~ 0.1%) Rshow
LT6
6395 3787 M
399 0 V
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9 -3 V
8 -2 V
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8 -3 V
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9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
stroke
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8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
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8 -4 V
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9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
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8 -5 V
9 -4 V
8 -5 V
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8 -5 V
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8 -6 V
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8 -7 V
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8 -7 V
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8 -12 V
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stroke
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9 -13 V
8 -12 V
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9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -17 V
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8 -19 V
9 -18 V
8 -20 V
9 -20 V
8 -20 V
9 -21 V
8 -22 V
8 -23 V
9 -23 V
8 -24 V
9 -26 V
8 -26 V
8 -26 V
9 -28 V
8 -30 V
9 -30 V
8 -31 V
9 -33 V
8 -34 V
8 -35 V
9 -37 V
8 -39 V
9 -41 V
8 -42 V
8 -45 V
9 -46 V
8 -49 V
9 -52 V
8 -54 V
9 -58 V
8 -60 V
8 -65 V
9 -68 V
8 -72 V
9 -77 V
3 -36 V
558 4480 R
2 -19 V
9 -56 V
8 -53 V
9 -50 V
8 -48 V
9 -46 V
8 -43 V
8 -42 V
9 -39 V
8 -38 V
9 -37 V
8 -35 V
8 -33 V
9 -32 V
8 -31 V
9 -30 V
8 -28 V
9 -28 V
8 -26 V
8 -26 V
9 -25 V
8 -24 V
9 -23 V
8 -22 V
8 -22 V
9 -21 V
8 -20 V
9 -20 V
8 -19 V
8 -19 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -15 V
9 -15 V
8 -14 V
9 -15 V
8 -13 V
8 -14 V
9 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
stroke
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8 -11 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
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8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
stroke
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9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2920 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2849 M
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
stroke
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8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
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8 -1 V
8 -2 V
9 -2 V
8 -1 V
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8 -2 V
8 -1 V
9 -2 V
8 -1 V
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8 -2 V
9 -2 V
8 -1 V
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9 -2 V
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8 -2 V
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8 -2 V
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8 -2 V
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8 -2 V
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8 -2 V
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8 -2 V
8 -2 V
9 -3 V
8 -2 V
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8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
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8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
stroke
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8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
stroke
4597 1839 M
9 -12 V
8 -13 V
8 -13 V
9 -14 V
8 -13 V
9 -15 V
8 -14 V
9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -19 V
9 -19 V
8 -21 V
9 -21 V
8 -21 V
8 -23 V
9 -23 V
8 -24 V
9 -25 V
8 -26 V
8 -26 V
9 -28 V
8 -29 V
9 -29 V
8 -31 V
9 -33 V
8 -33 V
8 -35 V
9 -37 V
8 -38 V
9 -40 V
8 -42 V
8 -43 V
9 -46 V
8 -48 V
9 -51 V
8 -53 V
9 -56 V
8 -60 V
8 -62 V
9 -67 V
8 -71 V
9 -75 V
6 -60 V
564 4480 R
2 -14 V
8 -55 V
9 -52 V
8 -50 V
9 -47 V
8 -46 V
8 -43 V
9 -41 V
8 -39 V
9 -38 V
8 -36 V
8 -34 V
9 -34 V
8 -32 V
9 -30 V
8 -30 V
9 -28 V
8 -28 V
8 -26 V
9 -25 V
8 -25 V
9 -24 V
8 -23 V
8 -22 V
9 -22 V
8 -21 V
9 -20 V
8 -20 V
8 -19 V
9 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -10 V
8 -11 V
stroke
6019 3502 M
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
8 -10 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
stroke
6895 2952 M
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
1126 4760 M
4 -20 V
8 -44 V
9 -43 V
8 -42 V
9 -42 V
8 -41 V
9 -40 V
8 -39 V
8 -39 V
9 -38 V
8 -37 V
9 -37 V
8 -36 V
8 -35 V
9 -35 V
8 -34 V
9 -34 V
8 -33 V
9 -32 V
8 -32 V
8 -31 V
9 -31 V
8 -30 V
9 -29 V
8 -29 V
8 -28 V
9 -28 V
8 -28 V
9 -27 V
8 -26 V
9 -26 V
8 -25 V
8 -25 V
9 -25 V
8 -24 V
9 -23 V
8 -24 V
8 -22 V
9 -23 V
8 -21 V
9 -22 V
8 -21 V
8 -20 V
9 -21 V
8 -20 V
9 -19 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -14 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -12 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
stroke
1980 2734 M
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
stroke
2855 2527 M
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
stroke
3730 2528 M
9 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
9 3 V
8 4 V
8 4 V
9 3 V
8 4 V
9 4 V
8 4 V
8 4 V
9 4 V
8 5 V
9 4 V
8 4 V
9 5 V
8 5 V
8 4 V
9 5 V
8 5 V
9 5 V
8 5 V
8 5 V
9 5 V
8 5 V
9 6 V
8 5 V
8 6 V
9 5 V
8 6 V
9 6 V
8 6 V
9 6 V
8 6 V
8 6 V
9 7 V
8 6 V
9 7 V
stroke
4606 2822 M
8 7 V
8 6 V
9 7 V
8 7 V
9 7 V
8 8 V
9 7 V
8 7 V
8 8 V
9 8 V
8 7 V
9 8 V
8 8 V
8 9 V
9 8 V
8 8 V
9 9 V
8 8 V
9 9 V
8 9 V
8 9 V
9 9 V
8 10 V
9 9 V
8 10 V
8 9 V
9 10 V
8 10 V
9 10 V
8 10 V
9 11 V
8 10 V
8 11 V
9 11 V
8 11 V
9 11 V
8 11 V
8 11 V
9 12 V
8 12 V
9 11 V
8 12 V
9 13 V
8 12 V
8 12 V
9 13 V
8 13 V
9 13 V
8 13 V
8 13 V
9 13 V
8 14 V
9 14 V
8 14 V
9 14 V
8 14 V
8 14 V
9 15 V
8 15 V
9 14 V
8 16 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
8 16 V
9 16 V
8 17 V
9 16 V
8 17 V
9 17 V
8 17 V
8 18 V
9 17 V
8 18 V
9 18 V
8 18 V
8 19 V
9 18 V
8 19 V
9 19 V
8 19 V
9 20 V
8 19 V
8 20 V
9 20 V
8 20 V
9 21 V
8 20 V
8 21 V
9 21 V
8 21 V
9 21 V
8 22 V
9 22 V
8 22 V
8 22 V
9 23 V
8 22 V
9 23 V
8 23 V
8 24 V
9 23 V
stroke
5481 4293 M
8 24 V
9 24 V
8 24 V
9 25 V
8 24 V
8 25 V
9 25 V
8 26 V
9 25 V
8 26 V
8 26 V
9 26 V
8 27 V
9 26 V
8 27 V
9 27 V
8 28 V
8 28 V
2 4 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2953 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2891 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2815 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2719 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
3722 2588 M
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
stroke
4597 2373 M
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -12 V
8 -12 V
stroke
5472 1777 M
9 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
8 -15 V
9 -16 V
8 -15 V
9 -17 V
8 -16 V
8 -18 V
9 -17 V
8 -19 V
9 -19 V
8 -19 V
9 -21 V
8 -21 V
8 -21 V
9 -23 V
8 -23 V
9 -24 V
8 -25 V
8 -27 V
9 -27 V
8 -28 V
9 -30 V
8 -31 V
9 -32 V
8 -33 V
8 -36 V
9 -37 V
8 -39 V
9 -41 V
8 -43 V
8 -45 V
9 -48 V
8 -50 V
9 -54 V
8 -57 V
8 -61 V
9 -64 V
8 -69 V
9 -74 V
8 -79 V
8 -82 V
418 4480 R
3 -34 V
9 -94 V
8 -86 V
9 -81 V
8 -74 V
8 -70 V
9 -66 V
8 -61 V
9 -58 V
8 -55 V
8 -51 V
9 -49 V
8 -46 V
9 -44 V
8 -42 V
9 -39 V
8 -38 V
8 -36 V
9 -35 V
8 -33 V
9 -32 V
8 -30 V
8 -30 V
9 -28 V
8 -27 V
9 -26 V
8 -25 V
9 -24 V
8 -24 V
8 -23 V
9 -22 V
8 -21 V
9 -21 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
stroke
6752 2971 M
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -8 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2860 M
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -5 V
8 -6 V
9 -6 V
8 -7 V
9 -8 V
8 -8 V
9 -10 V
8 -10 V
8 -13 V
9 -14 V
8 -16 V
9 -19 V
8 -24 V
8 -29 V
9 -36 V
8 -48 V
9 -65 V
8 -95 V
9 -150 V
8 -273 V
8 -659 V
451 280 L
21 4480 R
2 -420 V
8 -546 V
8 -242 V
9 -137 V
8 -88 V
9 -61 V
8 -46 V
9 -34 V
8 -28 V
8 -23 V
9 -19 V
8 -16 V
9 -14 V
8 -11 V
8 -11 V
9 -9 V
8 -9 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
8 -5 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2912 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2819 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2720 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
3722 2588 M
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
stroke
4597 2373 M
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -10 V
9 -9 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
stroke
5472 1818 M
9 -11 V
8 -10 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -11 V
9 -12 V
8 -13 V
9 -13 V
8 -12 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
9 -14 V
8 -16 V
8 -15 V
9 -16 V
8 -16 V
9 -17 V
8 -17 V
8 -18 V
9 -18 V
8 -19 V
9 -19 V
8 -19 V
9 -21 V
8 -20 V
8 -22 V
9 -22 V
8 -22 V
9 -24 V
8 -24 V
8 -25 V
9 -25 V
8 -27 V
9 -27 V
8 -28 V
8 -30 V
9 -30 V
8 -31 V
9 -33 V
8 -34 V
9 -35 V
8 -36 V
8 -38 V
9 -40 V
8 -41 V
9 -42 V
8 -45 V
8 -47 V
9 -49 V
8 -51 V
9 -53 V
8 -56 V
9 -59 V
8 -62 V
5 -37 V
691 4480 R
2 -14 V
9 -46 V
8 -44 V
9 -43 V
8 -41 V
9 -39 V
8 -38 V
8 -36 V
9 -35 V
8 -33 V
9 -33 V
8 -31 V
8 -30 V
9 -30 V
8 -28 V
9 -27 V
8 -27 V
9 -25 V
8 -25 V
8 -24 V
9 -23 V
8 -23 V
9 -22 V
8 -21 V
8 -21 V
9 -20 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -17 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
2214 4760 M
2 -8 V
8 -34 V
8 -35 V
9 -34 V
8 -34 V
9 -33 V
8 -33 V
9 -33 V
8 -33 V
8 -32 V
9 -32 V
8 -31 V
9 -32 V
8 -30 V
8 -31 V
9 -30 V
8 -30 V
9 -30 V
8 -30 V
9 -29 V
8 -29 V
8 -28 V
9 -28 V
8 -28 V
9 -28 V
8 -27 V
8 -27 V
9 -27 V
8 -26 V
9 -26 V
8 -26 V
9 -25 V
8 -25 V
8 -25 V
9 -25 V
8 -24 V
9 -24 V
8 -24 V
8 -23 V
9 -23 V
8 -23 V
9 -23 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -20 V
8 -20 V
9 -20 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -17 V
8 -17 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
stroke
3066 2708 M
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
stroke
3941 2543 M
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 4 V
8 4 V
9 4 V
8 5 V
9 5 V
8 6 V
9 5 V
8 7 V
8 6 V
9 7 V
8 8 V
9 8 V
8 8 V
8 9 V
9 10 V
8 10 V
9 11 V
8 11 V
9 12 V
8 12 V
8 13 V
9 14 V
8 15 V
9 15 V
8 16 V
stroke
4816 2773 M
8 17 V
9 18 V
8 18 V
9 20 V
8 20 V
9 21 V
8 22 V
8 23 V
9 24 V
8 25 V
9 27 V
8 27 V
8 29 V
9 29 V
8 31 V
9 32 V
8 34 V
9 35 V
8 36 V
8 38 V
9 39 V
8 40 V
9 42 V
8 44 V
8 45 V
9 47 V
8 49 V
9 50 V
8 53 V
9 54 V
8 56 V
8 58 V
9 60 V
8 62 V
9 64 V
8 67 V
8 68 V
9 71 V
8 74 V
9 76 V
8 78 V
8 81 V
9 83 V
8 86 V
2 14 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2973 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2911 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2830 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
stroke
2847 2693 M
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -9 V
8 -8 V
8 -10 V
9 -9 V
8 -10 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -14 V
9 -15 V
8 -16 V
9 -16 V
8 -19 V
8 -19 V
9 -22 V
8 -23 V
9 -25 V
8 -28 V
8 -31 V
9 -35 V
8 -38 V
9 -44 V
8 -49 V
9 -56 V
8 -66 V
8 -76 V
9 -92 V
8 -110 V
9 -136 V
8 -173 V
8 -226 V
9 -308 V
8 -446 V
1 -43 V
82 4480 R
1 -66 V
9 -298 V
8 -220 V
9 -169 V
8 -133 V
9 -109 V
8 -89 V
8 -76 V
9 -64 V
8 -56 V
9 -49 V
8 -43 V
8 -38 V
9 -34 V
8 -31 V
9 -28 V
8 -25 V
9 -23 V
8 -21 V
stroke
3781 3188 M
8 -20 V
9 -18 V
8 -17 V
9 -16 V
8 -14 V
8 -14 V
9 -13 V
8 -12 V
9 -12 V
8 -10 V
9 -11 V
8 -9 V
8 -10 V
9 -8 V
8 -9 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
stroke
4656 2708 M
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
stroke
5531 2525 M
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
stroke
6407 2278 M
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 2973 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2911 M
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2830 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
stroke
2847 2693 M
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -9 V
8 -8 V
8 -10 V
9 -9 V
8 -10 V
9 -11 V
8 -11 V
8 -13 V
9 -12 V
8 -14 V
9 -15 V
8 -16 V
9 -16 V
8 -19 V
8 -19 V
9 -22 V
8 -23 V
9 -25 V
8 -28 V
8 -31 V
9 -35 V
8 -38 V
9 -44 V
8 -49 V
9 -57 V
8 -65 V
8 -77 V
9 -91 V
8 -110 V
9 -137 V
8 -173 V
8 -226 V
9 -308 V
8 -448 V
1 -40 V
82 4480 R
1 -68 V
9 -298 V
8 -219 V
9 -169 V
8 -133 V
9 -108 V
8 -90 V
8 -75 V
9 -65 V
8 -55 V
9 -49 V
8 -43 V
8 -38 V
9 -34 V
8 -31 V
9 -28 V
8 -25 V
9 -23 V
8 -21 V
stroke
3781 3188 M
8 -20 V
9 -18 V
8 -17 V
9 -16 V
8 -14 V
8 -14 V
9 -13 V
8 -12 V
9 -12 V
8 -10 V
9 -11 V
8 -9 V
8 -10 V
9 -8 V
8 -9 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
stroke
4656 2708 M
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
stroke
5531 2523 M
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
stroke
6407 2266 M
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
2822 4760 M
8 -60 V
8 -65 V
9 -65 V
8 -63 V
9 -63 V
8 -63 V
8 -61 V
9 -61 V
8 -60 V
9 -60 V
8 -58 V
9 -58 V
8 -57 V
8 -56 V
9 -55 V
8 -55 V
9 -53 V
8 -53 V
8 -52 V
9 -50 V
8 -50 V
9 -49 V
8 -48 V
9 -46 V
8 -46 V
8 -44 V
9 -44 V
8 -42 V
9 -41 V
8 -40 V
8 -39 V
9 -38 V
8 -36 V
9 -36 V
8 -34 V
9 -32 V
8 -32 V
8 -30 V
9 -29 V
8 -27 V
9 -27 V
8 -25 V
8 -23 V
9 -22 V
8 -21 V
9 -20 V
8 -19 V
9 -17 V
8 -15 V
8 -15 V
9 -13 V
8 -12 V
9 -11 V
8 -10 V
8 -8 V
9 -8 V
8 -6 V
9 -5 V
8 -4 V
8 -4 V
9 -2 V
8 -1 V
9 -1 V
8 0 V
9 1 V
8 2 V
8 2 V
9 3 V
8 3 V
9 4 V
8 4 V
8 4 V
9 5 V
8 5 V
9 6 V
8 5 V
9 5 V
8 6 V
8 5 V
9 6 V
8 5 V
9 5 V
8 5 V
8 5 V
9 4 V
8 4 V
9 4 V
8 4 V
9 3 V
8 3 V
8 3 V
9 2 V
8 2 V
9 1 V
8 1 V
8 1 V
9 0 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
stroke
3680 2633 M
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 0 V
9 1 V
8 1 V
9 2 V
8 2 V
8 2 V
9 3 V
8 4 V
9 4 V
8 4 V
8 5 V
9 6 V
8 6 V
9 7 V
8 7 V
9 8 V
8 8 V
8 9 V
9 10 V
8 10 V
9 11 V
8 11 V
8 12 V
9 13 V
8 14 V
9 14 V
8 14 V
9 16 V
8 16 V
8 16 V
9 18 V
8 18 V
9 19 V
8 19 V
8 20 V
9 21 V
8 22 V
9 22 V
8 23 V
9 24 V
8 24 V
8 26 V
9 26 V
8 26 V
9 28 V
8 28 V
8 29 V
9 29 V
8 31 V
9 31 V
8 32 V
9 33 V
8 33 V
8 34 V
9 35 V
8 36 V
9 37 V
8 37 V
8 38 V
9 39 V
8 40 V
9 41 V
8 41 V
8 42 V
9 43 V
8 44 V
9 44 V
8 46 V
stroke
4555 3935 M
9 46 V
8 47 V
8 47 V
9 49 V
8 49 V
9 51 V
8 51 V
8 52 V
9 52 V
8 54 V
9 54 V
8 55 V
9 56 V
8 57 V
8 58 V
7 47 V
1.000 UL
LT6
238 2520 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
1.000 UL
LT6
LTb
6311 3367 M
(Plane Wave Expansion ~ 0.1%) Rshow
LT6
6395 3367 M
399 0 V
238 2744 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
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stroke
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stroke
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478 4480 R
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stroke
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stroke
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9 -3 V
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8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2889 M
8 -3 V
9 -3 V
8 -3 V
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8 -6 V
9 -7 V
8 -8 V
9 -10 V
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9 -21 V
8 -29 V
9 -44 V
8 -72 V
8 -147 V
9 -451 V
1 2721 V
15 0 R
1 -1041 V
8 -392 V
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8 -12 V
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8 -1 V
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9 -1 V
8 0 V
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8 -1 V
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9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
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stroke
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8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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stroke
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9 -1 V
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8 -1 V
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stroke
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9 -3 V
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8 -3 V
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stroke
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8 -3 V
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8 -4 V
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8 -3 V
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8 -4 V
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9 -4 V
8 -4 V
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8 -6 V
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8 -6 V
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8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
stroke
4589 2085 M
8 -7 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
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8 -12 V
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8 -12 V
9 -13 V
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8 -13 V
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8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -20 V
8 -21 V
8 -22 V
9 -22 V
8 -23 V
9 -25 V
8 -25 V
9 -26 V
8 -27 V
8 -28 V
9 -30 V
8 -31 V
9 -32 V
8 -33 V
8 -35 V
9 -37 V
8 -38 V
9 -41 V
8 -42 V
9 -45 V
8 -47 V
8 -49 V
9 -53 V
8 -55 V
9 -59 V
8 -63 V
8 -66 V
9 -71 V
8 -76 V
9 -82 V
8 -87 V
3 -35 V
477 4480 R
8 -62 V
9 -64 V
8 -60 V
8 -56 V
9 -53 V
8 -51 V
9 -48 V
8 -45 V
9 -43 V
8 -41 V
8 -39 V
9 -37 V
8 -36 V
9 -34 V
8 -32 V
8 -32 V
9 -30 V
8 -28 V
9 -28 V
8 -26 V
8 -26 V
9 -24 V
8 -24 V
9 -23 V
8 -22 V
9 -21 V
8 -21 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -17 V
9 -16 V
stroke
5927 3627 M
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -12 V
8 -13 V
9 -11 V
8 -12 V
9 -12 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
stroke
6802 2913 M
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
301 4760 M
4 -153 V
9 -275 V
8 -272 V
9 -265 V
8 -254 V
8 -238 V
9 -218 V
8 -191 V
9 -159 V
8 -119 V
8 -73 V
9 -23 V
8 34 V
9 94 V
8 155 V
9 215 V
8 273 V
8 325 V
9 370 V
8 404 V
7 370 V
1233 0 R
6 -23 V
8 -32 V
9 -31 V
8 -31 V
8 -30 V
9 -30 V
8 -30 V
9 -30 V
8 -30 V
8 -29 V
9 -29 V
8 -29 V
9 -28 V
8 -28 V
9 -28 V
8 -28 V
8 -27 V
9 -28 V
8 -26 V
9 -27 V
8 -26 V
8 -27 V
9 -25 V
8 -26 V
9 -25 V
8 -25 V
9 -25 V
8 -25 V
8 -24 V
9 -24 V
8 -24 V
9 -24 V
8 -23 V
8 -23 V
9 -23 V
8 -22 V
9 -23 V
8 -22 V
9 -22 V
8 -21 V
8 -22 V
9 -21 V
8 -21 V
9 -20 V
8 -21 V
8 -20 V
9 -20 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -19 V
8 -18 V
9 -19 V
8 -18 V
9 -18 V
8 -17 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -13 V
9 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
stroke
2376 3031 M
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -8 V
9 -6 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
stroke
3251 2522 M
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 1 V
9 3 V
8 2 V
9 2 V
8 3 V
9 2 V
8 3 V
8 3 V
9 4 V
8 3 V
9 4 V
8 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 5 V
9 5 V
8 6 V
stroke
4126 2609 M
8 6 V
9 6 V
8 6 V
9 7 V
8 7 V
8 8 V
9 7 V
8 8 V
9 9 V
8 9 V
9 9 V
8 10 V
8 10 V
9 10 V
8 11 V
9 12 V
8 11 V
8 13 V
9 13 V
8 13 V
9 14 V
8 15 V
9 15 V
8 15 V
8 16 V
9 17 V
8 18 V
9 18 V
8 19 V
8 19 V
9 21 V
8 20 V
9 22 V
8 23 V
9 23 V
8 24 V
8 25 V
9 25 V
8 27 V
9 27 V
8 29 V
8 29 V
9 30 V
8 31 V
9 33 V
8 33 V
8 34 V
9 35 V
8 37 V
9 37 V
8 39 V
9 40 V
8 41 V
8 42 V
9 44 V
8 44 V
9 47 V
8 47 V
8 49 V
9 50 V
8 51 V
9 53 V
8 55 V
9 56 V
8 57 V
8 59 V
9 61 V
8 62 V
9 64 V
8 66 V
8 67 V
9 69 V
8 71 V
0 1 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2952 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2889 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2810 M
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2707 M
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
stroke
3722 2534 M
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
9 -16 V
8 -16 V
8 -17 V
9 -18 V
8 -18 V
stroke
4597 1880 M
9 -19 V
8 -20 V
8 -21 V
9 -22 V
8 -23 V
9 -24 V
8 -25 V
9 -27 V
8 -28 V
8 -29 V
9 -31 V
8 -33 V
9 -34 V
8 -37 V
8 -39 V
9 -42 V
8 -44 V
9 -48 V
8 -50 V
9 -55 V
8 -59 V
8 -64 V
9 -69 V
8 -75 V
9 -82 V
8 -91 V
8 -99 V
9 -111 V
8 -123 V
9 -138 V
2 -38 V
289 4480 R
3 -46 V
9 -106 V
8 -95 V
8 -86 V
9 -79 V
8 -72 V
9 -67 V
8 -61 V
9 -57 V
8 -53 V
8 -49 V
9 -47 V
8 -43 V
9 -40 V
8 -38 V
8 -36 V
9 -34 V
8 -32 V
9 -30 V
8 -29 V
9 -27 V
8 -26 V
8 -25 V
9 -24 V
8 -22 V
9 -22 V
8 -20 V
8 -20 V
9 -19 V
8 -19 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -15 V
9 -15 V
8 -14 V
9 -13 V
8 -14 V
8 -12 V
9 -13 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -8 V
9 -9 V
8 -7 V
8 -8 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
stroke
5742 3015 M
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
stroke
6617 2654 M
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2952 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2889 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
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8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2810 M
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2707 M
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
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atomic/examples/paw_examples/reference/Li-1s.out0000644000077300007730000001465112341332535022511 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:49 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Li-1s                                                                      

     atomic number is  3.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -3.8109        -1.9055       -51.8501
     2 0     2S 1( 1.00)        -0.2112        -0.1056        -2.8740
     2 1     2P 1( 0.00)        -0.0801        -0.0401        -1.0902

     eps = 5.0E-15  iter = 23

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV

     Ekin =      14.803738 Ry,       7.401869 Ha,     201.415098 eV
     Encl =     -34.196397 Ry,     -17.098198 Ha,    -465.265641 eV
     Eh   =       8.063383 Ry,       4.031692 Ha,     109.707908 eV
     Exc  =      -3.573612 Ry,      -1.786806 Ha,     -48.621461 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.5820   =    0.4658  r(max) =   0.3593
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   3.9075   =   18.2033  r(max) =   3.1233
     s(2P/2P) =  1.000000   =   5.0406   =   31.4559  r(max) =   3.8148

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=1, matching radius rcloc =   1.6500

      Computing core charge for PAW: 
      Integrated core pseudo-charge :   0.00


      Wfc   1S  rcut= 1.001  Using Troullier-Martins method 
      Wfc-us  1S rcutus= 1.780  Estimated cut-off energy=    17.40 Ry


      Wfc   2S  rcut= 1.494  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 2.120  Estimated cut-off energy=     9.08 Ry


      Wfc   2S  rcut= 1.494  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 2.120  Estimated cut-off energy=     9.41 Ry

      The bmat matrix
    -0.73958    -0.27511    -0.78154
     0.21345     0.09374     0.26181
     0.60544     0.26255     0.73388

      The bmat + epsilon qq matrix
    -3.50684    -0.25965    -0.79053
     0.49224     0.09332     0.26195
     1.29062     0.26195     0.73391

      The qq matrix
     0.72614    -0.07315    -0.17979
    -0.07315     0.00200     0.00282
    -0.17979     0.00282     0.00064


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0  0.7261
         2  0:  1  0  0.1357
         2  0:  2  0  0.0020
         3  0:  1  0  0.3592
         3  0:  2  0  0.0028
         3  0:  3  0  0.0006
     Required augmentation: PSQ

     Q pseudized with Bessel functions
     Expected ecutrho=      43.8039 due to l1=  0   l2=  0

     Estimated PAW energy =  -14.902887 Ryd

     The PAW screened D coefficients
    -3.50685    -0.30378    -0.76358
    -0.30378     0.09332     0.26195
    -0.76358     0.26195     0.73391

     The PAW descreened D coefficients (US)
    -2.16955     0.00790     0.06817
     0.00790     0.07031     0.19056
     0.06817     0.19056     0.51606

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Li-1s                                                                      

     atomic number is  3.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -3.8109        -1.9055       -51.8501
     2 0     2S 1( 1.00)        -0.2112        -0.1056        -2.8740
     2 1     2P 1( 0.00)        -0.0801        -0.0401        -1.0902

     eps = 5.0E-15  iter = 23

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV

     Ekin =      14.803738 Ry,       7.401869 Ha,     201.415098 eV
     Encl =     -34.196397 Ry,     -17.098198 Ha,    -465.265641 eV
     Eh   =       8.063383 Ry,       4.031692 Ha,     109.707908 eV
     Exc  =      -3.573612 Ry,      -1.786806 Ha,     -48.621461 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.5820   =    0.4658  r(max) =   0.3593
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   3.9075   =   18.2033  r(max) =   3.1233
     s(2P/2P) =  1.000000   =   5.0406   =   31.4559  r(max) =   3.8148

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.44772
     Computing logarithmic derivative in   2.44772
     Computing the partial wave expansion 
       no projector for channel:   1

     ---------------------- Testing the pseudopotential ----------------------

     Li-1s                                                                      

     atomic number is  3.00   valence charge is  3.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     1S   1( 2.00)       -3.81091       -3.81091        0.00000
     1 0     2S   1( 1.00)       -0.21124       -0.21124        0.00000
     2 1     2P   1( 0.00)       -0.08013       -0.08013        0.00000

     eps = 5.6E-15  iter =  1

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV
     Etotps =   -14.902887 Ry,      -7.451444 Ha,    -202.764090 eV

     Ekin =      14.803749 Ry,       7.401875 Ha,     201.415250 eV
     Encl =     -34.196407 Ry,     -17.098204 Ha,    -465.265785 eV
     Ehrt =       8.063383 Ry,       4.031691 Ha,     109.707904 eV
     Ecxc =      -3.573612 Ry,      -1.786806 Ha,     -48.621459 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/O.out0000644000077300007730000001630612341332535022021 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:56 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 3.0E-15  iter = 35

     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370725 eV

     Ekin =     149.468654 Ry,      74.734327 Ha,    2033.624454 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796850 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780208 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1997   =    0.0539  r(max) =   0.1298
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.1407   =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000   =   1.2656   =    2.1371  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.3000

      Computing core charge for nlcc: 

       r > 1.10 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.01


      Wfc   2S  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.344  Estimated cut-off energy=    26.90 Ry


      Wfc   2S  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.344  Estimated cut-off energy=    35.75 Ry


      Wfc   2P  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.561  Estimated cut-off energy=    32.37 Ry


      Wfc   2P  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.561  Estimated cut-off energy=    37.78 Ry

      The bmat matrix
     2.23242     1.96555     0.00000     0.00000
     1.73677     1.53856     0.00000     0.00000
     0.00000     0.00000    -0.42165    -0.39031
     0.00000     0.00000    -0.26673    -0.25338

      The bmat + epsilon qq matrix
     2.51281     1.95922     0.00000     0.00000
     1.95921     1.53350     0.00000     0.00000
     0.00000     0.00000    -0.56805    -0.38166
     0.00000     0.00000    -0.38166    -0.24659

      The qq matrix
    -0.15952    -0.12655     0.00000     0.00000
    -0.12655    -0.10105     0.00000     0.00000
     0.00000     0.00000     0.22039     0.17303
     0.00000     0.00000     0.17303     0.13577


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.1595
         2  0:  1  0 -0.1266
         2  0:  2  0 -0.1010
         3  1:  1  0  0.0000 -0.0480
         3  1:  2  0  0.0000 -0.0359
         3  1:  3  1  0.2204  0.0000  0.0895
         4  1:  1  0  0.0000 -0.0394
         4  1:  2  0  0.0000 -0.0293
         4  1:  3  1  0.1730  0.0000  0.0691
         4  1:  4  1  0.1358  0.0000  0.0532
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  31.72 Ry

     Estimated PAW energy =  -41.130257 Ryd

     The PAW screened D coefficients
     2.51281     1.95922     0.00000     0.00000
     1.95922     1.53350     0.00000     0.00000
     0.00000     0.00000    -0.56805    -0.38166
     0.00000     0.00000    -0.38166    -0.24659

     The PAW descreened D coefficients (US)
     1.38566     1.07456     0.00000     0.00000
     1.07456     0.83347     0.00000     0.00000
     0.00000     0.00000     1.29222     1.07704
     0.00000     0.00000     1.07704     0.89643

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 3.0E-15  iter = 35

     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370725 eV

     Ekin =     149.468654 Ry,      74.734327 Ha,    2033.624454 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796850 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780208 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1997   =    0.0539  r(max) =   0.1298
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.1407   =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000   =   1.2656   =    2.1371  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.65174
     Computing logarithmic derivative in   1.65174
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     O                                                                          

     atomic number is  8.00   valence charge is  6.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.75770       -1.75770        0.00000
     2 1     2P   1( 4.00)       -0.66426       -0.66426       -0.00000

     eps = 8.6E-15  iter =  3

     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370725 eV
     Etotps =   -41.130250 Ry,     -20.565125 Ha,    -559.605517 eV

     Ekin =      33.158249 Ry,      16.579125 Ha,     451.140926 eV
     Encl =     -85.097619 Ry,     -42.548810 Ha,   -1157.811989 eV
     Ehrt =      27.344736 Ry,      13.672368 Ha,     372.044053 eV
     Ecxc =     -16.535617 Ry,      -8.267808 Ha,    -224.978507 eV
     (Ecc =      -0.002996 Ry,      -0.001498 Ha,      -0.040767 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/O-lda.out0000644000077300007730000001631012341332535022552 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:58 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.5178       -18.7589      -510.4556
     2 0     2S 1( 2.00)        -1.7424        -0.8712       -23.7067
     2 1     2P 1( 4.00)        -0.6766        -0.3383        -9.2055

     eps = 1.4E-15  iter = 28

     Etot =    -148.938663 Ry,     -74.469332 Ha,   -2026.413568 eV

     Ekin =     148.225414 Ry,      74.112707 Ha,    2016.709319 eV
     Encl =    -354.286406 Ry,    -177.143203 Ha,   -4820.311699 eV
     Eh   =      72.650174 Ry,      36.325087 Ha,     988.455883 eV
     Exc  =     -15.527845 Ry,      -7.763922 Ha,    -211.267071 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2009   =    0.0545  r(max) =   0.1298
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.1486   =    1.6080  r(max) =   0.8786
     s(2P/2P) =  1.000000   =   1.2645   =    2.1314  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.3000

      Computing core charge for nlcc: 

       r > 1.10 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.01


      Wfc   2S  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.344  Estimated cut-off energy=    26.85 Ry


      Wfc   2S  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.344  Estimated cut-off energy=    35.52 Ry


      Wfc   2P  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.561  Estimated cut-off energy=    32.34 Ry


      Wfc   2P  rcut= 0.996  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.561  Estimated cut-off energy=    37.92 Ry

      The bmat matrix
     2.20501     1.94681     0.00000     0.00000
     1.72553     1.53257     0.00000     0.00000
     0.00000     0.00000    -0.42737    -0.39638
     0.00000     0.00000    -0.26890    -0.25634

      The bmat + epsilon qq matrix
     2.47470     1.94064     0.00000     0.00000
     1.94062     1.52762     0.00000     0.00000
     0.00000     0.00000    -0.57877    -0.38761
     0.00000     0.00000    -0.38761    -0.24946

      The qq matrix
    -0.15478    -0.12344     0.00000     0.00000
    -0.12344    -0.09908     0.00000     0.00000
     0.00000     0.00000     0.22377     0.17546
     0.00000     0.00000     0.17546     0.13752


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.1548
         2  0:  1  0 -0.1235
         2  0:  2  0 -0.0991
         3  1:  1  0  0.0000 -0.0493
         3  1:  2  0  0.0000 -0.0370
         3  1:  3  1  0.2238  0.0000  0.0908
         4  1:  1  0  0.0000 -0.0402
         4  1:  2  0  0.0000 -0.0301
         4  1:  3  1  0.1755  0.0000  0.0699
         4  1:  4  1  0.1375  0.0000  0.0537
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  37.78 Ry

     Estimated PAW energy =  -40.138509 Ryd

     The PAW screened D coefficients
     2.47472     1.94064     0.00000     0.00000
     1.94064     1.52762     0.00000     0.00000
     0.00000     0.00000    -0.57877    -0.38761
     0.00000     0.00000    -0.38761    -0.24946

     The PAW descreened D coefficients (US)
     1.25652     0.97698     0.00000     0.00000
     0.97698     0.75932     0.00000     0.00000
     0.00000     0.00000     1.57198     1.29644
     0.00000     0.00000     1.29644     1.06851

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     O                                                                          

     atomic number is  8.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -37.5178       -18.7589      -510.4556
     2 0     2S 1( 2.00)        -1.7424        -0.8712       -23.7067
     2 1     2P 1( 4.00)        -0.6766        -0.3383        -9.2055

     eps = 1.4E-15  iter = 28

     Etot =    -148.938663 Ry,     -74.469332 Ha,   -2026.413568 eV

     Ekin =     148.225414 Ry,      74.112707 Ha,    2016.709319 eV
     Encl =    -354.286406 Ry,    -177.143203 Ha,   -4820.311699 eV
     Eh   =      72.650174 Ry,      36.325087 Ha,     988.455883 eV
     Exc  =     -15.527845 Ry,      -7.763922 Ha,    -211.267071 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2009   =    0.0545  r(max) =   0.1298
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.1486   =    1.6080  r(max) =   0.8786
     s(2P/2P) =  1.000000   =   1.2645   =    2.1314  r(max) =   0.8151

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.65174
     Computing logarithmic derivative in   1.65174
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     O                                                                          

     atomic number is  8.00   valence charge is  6.00
     dft = SLA  PZ   NOGX NOGC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.74241       -1.74241        0.00000
     2 1     2P   1( 4.00)       -0.67659       -0.67659        0.00000

     eps = 4.7E-16  iter =  1

     Etot =    -148.938663 Ry,     -74.469332 Ha,   -2026.413568 eV
     Etotps =   -40.138509 Ry,     -20.069255 Ha,    -546.112191 eV

     Ekin =      33.200139 Ry,      16.600069 Ha,     451.710859 eV
     Encl =     -85.105115 Ry,     -42.552558 Ha,   -1157.913979 eV
     Ehrt =      27.294312 Ry,      13.647156 Ha,     371.357999 eV
     Ecxc =     -15.527845 Ry,      -7.763922 Ha,    -211.267071 eV
     (Ecc =      -0.002575 Ry,      -0.001287 Ha,      -0.035030 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/F-dlog.ps0000644000077300007730000017057412341332535022556 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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/UP { dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def
  /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def } def
/DL { Color {setrgbcolor Solid {pop []} if 0 setdash }
 {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse } def
/BL { stroke userlinewidth 2 mul setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/AL { stroke userlinewidth 2 div setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/UL { dup gnulinewidth mul /userlinewidth exch def
      dup 1 lt {pop 1} if 10 mul /udl exch def } def
/PL { stroke userlinewidth setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/LTw { PL [] 1 setgray } def
/LTb { BL [] 0 0 0 DL } def
/LTa { AL [1 udl mul 2 udl mul] 0 setdash 0 0 0 setrgbcolor } def
/LT0 { PL [] 1 0 0 DL } def
/LT1 { PL [4 dl 2 dl] 0 1 0 DL } def
/LT2 { PL [2 dl 3 dl] 0 0 1 DL } def
/LT3 { PL [1 dl 1.5 dl] 1 0 1 DL } def
/LT4 { PL [5 dl 2 dl 1 dl 2 dl] 0 1 1 DL } def
/LT5 { PL [4 dl 3 dl 1 dl 3 dl] 1 1 0 DL } def
/LT6 { PL [2 dl 2 dl 2 dl 4 dl] 0 0 0 DL } def
/LT7 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 1 0.3 0 DL } def
/LT8 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 0.5 0.5 0.5 DL } def
/Pnt { stroke [] 0 setdash
   gsave 1 setlinecap M 0 0 V stroke grestore } def
/Dia { stroke [] 0 setdash 2 copy vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke
  Pnt } def
/Pls { stroke [] 0 setdash vpt sub M 0 vpt2 V
  currentpoint stroke M
  hpt neg vpt neg R hpt2 0 V stroke
  } def
/Box { stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke
  Pnt } def
/Crs { stroke [] 0 setdash exch hpt sub exch vpt add M
  hpt2 vpt2 neg V currentpoint stroke M
  hpt2 neg 0 R hpt2 vpt2 V stroke } def
/TriU { stroke [] 0 setdash 2 copy vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke
  Pnt  } def
/Star { 2 copy Pls Crs } def
/BoxF { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V  hpt2 0 V  0 vpt2 V
  hpt2 neg 0 V  closepath fill } def
/TriUF { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath fill } def
/TriD { stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke
  Pnt  } def
/TriDF { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath fill} def
/DiaF { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath fill } def
/Pent { stroke [] 0 setdash 2 copy gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore Pnt } def
/PentF { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath fill grestore } def
/Circle { stroke [] 0 setdash 2 copy
  hpt 0 360 arc stroke Pnt } def
/CircleF { stroke [] 0 setdash hpt 0 360 arc fill } def
/C0 { BL [] 0 setdash 2 copy moveto vpt 90 450  arc } bind def
/C1 { BL [] 0 setdash 2 copy        moveto
       2 copy  vpt 0 90 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C2 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C3 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C4 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C5 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 90 arc
       2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc } bind def
/C6 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 90 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C7 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 0 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C8 { BL [] 0 setdash 2 copy moveto
      2 copy vpt 270 360 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C9 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 270 450 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C10 { BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
       2 copy moveto
       2 copy vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C11 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
       2 copy moveto
       2 copy  vpt 270 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C12 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C13 { BL [] 0 setdash  2 copy moveto
       2 copy  vpt 0 90 arc closepath fill
       2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C14 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 360 arc closepath fill
               vpt 0 360 arc } bind def
/C15 { BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/Rec   { newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
       neg 0 rlineto closepath } bind def
/Square { dup Rec } bind def
/Bsquare { vpt sub exch vpt sub exch vpt2 Square } bind def
/S0 { BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare } bind def
/S1 { BL [] 0 setdash 2 copy vpt Square fill Bsquare } bind def
/S2 { BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S3 { BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare } bind def
/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
       exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
       Bsquare } bind def
/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
       Bsquare } bind def
/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
       Bsquare } bind def
/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy vpt Square fill Bsquare } bind def
/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
/D0 { gsave translate 45 rotate 0 0 S0 stroke grestore } bind def
/D1 { gsave translate 45 rotate 0 0 S1 stroke grestore } bind def
/D2 { gsave translate 45 rotate 0 0 S2 stroke grestore } bind def
/D3 { gsave translate 45 rotate 0 0 S3 stroke grestore } bind def
/D4 { gsave translate 45 rotate 0 0 S4 stroke grestore } bind def
/D5 { gsave translate 45 rotate 0 0 S5 stroke grestore } bind def
/D6 { gsave translate 45 rotate 0 0 S6 stroke grestore } bind def
/D7 { gsave translate 45 rotate 0 0 S7 stroke grestore } bind def
/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
/D9 { gsave translate 45 rotate 0 0 S9 stroke grestore } bind def
/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
/D11 { gsave translate 45 rotate 0 0 S11 stroke grestore } bind def
/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
/D13 { gsave translate 45 rotate 0 0 S13 stroke grestore } bind def
/D14 { gsave translate 45 rotate 0 0 S14 stroke grestore } bind def
/D15 { gsave translate 45 rotate 0 0 S15 stroke grestore } bind def
/DiaE { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke } def
/BoxE { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke } def
/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke } def
/TriDE { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke } def
/PentE { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V Opaque stroke } def
/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
gnudict begin
gsave
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0.100 0.100 scale
90 rotate
0 -5040 translate
0 setgray
newpath
(Helvetica) findfont 140 scalefont setfont
1.000 UL
LTb
238 280 M
0 63 V
0 4417 R
0 -63 V
/serif findfont 80 scalefont setfont
238 140 M
(-4) Cshow
/Helvetica findfont 140 scalefont setfont
1.000 UL
LTb
1080 280 M
0 63 V
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0 -63 V
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0 -4557 R
(-3) Cshow
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1.000 UL
LTb
1921 280 M
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(-2) Cshow
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1.000 UL
LTb
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0 63 V
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(-1) Cshow
/Helvetica findfont 140 scalefont setfont
1.000 UL
LTb
3604 280 M
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( 0) Cshow
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1.000 UL
LTb
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0 -4557 R
( 1) Cshow
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1.000 UL
LTb
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1.000 UL
LTb
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0 63 V
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1.000 UL
LTb
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1.000 UL
LTb
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LTb
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1.000 UL
LTb
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(-2) Cshow
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1.000 UL
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( 0) Cshow
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1.000 UL
LTb
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( 1) Cshow
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1.000 UL
LTb
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( 2) Cshow
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1.000 UL
LTb
6129 4760 M
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( 3) Cshow
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1.000 UL
LTb
6970 4760 M
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( 4) Cshow
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1.000 UL
LTb
1.000 UL
LTb
238 280 M
6724 0 V
0 4480 V
-6724 0 V
238 280 L
1.000 UP
2.500 UL
LT0
LTb
6311 4627 M
(log deriv \(pseudo\) - s: l=0) Rshow
LT0
6395 4627 M
399 0 V
238 2789 M
8 -1 V
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stroke
1096 2607 M
9 -2 V
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8 -6 V
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8 -7 V
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8 -7 V
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8 -8 V
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8 -8 V
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8 -8 V
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8 -12 V
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8 -13 V
9 -13 V
8 -14 V
8 -14 V
9 -14 V
8 -15 V
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stroke
1972 1969 M
8 -16 V
8 -16 V
9 -17 V
8 -17 V
9 -18 V
8 -19 V
9 -19 V
8 -20 V
8 -20 V
9 -21 V
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8 -24 V
8 -25 V
9 -26 V
8 -27 V
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8 -48 V
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8 -64 V
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8 -73 V
9 -79 V
8 -85 V
8 -92 V
9 -99 V
8 -108 V
2 -30 V
457 4480 R
4 -33 V
8 -57 V
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8 -38 V
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8 -36 V
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8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
stroke
3284 3470 M
9 -8 V
8 -7 V
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8 -7 V
9 -7 V
8 -6 V
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8 -6 V
9 -6 V
8 -7 V
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8 -5 V
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8 -5 V
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9 -3 V
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8 -3 V
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9 -3 V
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9 -3 V
stroke
4160 3068 M
8 -2 V
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8 -2 V
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8 -3 V
9 -2 V
8 -2 V
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stroke
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8 -1 V
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8 -2 V
9 -1 V
8 -1 V
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8 -1 V
8 -2 V
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8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
stroke
5910 2765 M
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
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9 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
stroke
6785 2644 M
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2789 M
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
stroke
1096 2607 M
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
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8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -13 V
8 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
stroke
1972 1969 M
8 -16 V
8 -16 V
9 -17 V
8 -17 V
9 -18 V
8 -19 V
9 -19 V
8 -20 V
8 -20 V
9 -21 V
8 -22 V
9 -23 V
8 -24 V
8 -25 V
9 -26 V
8 -27 V
9 -28 V
8 -29 V
8 -30 V
9 -32 V
8 -34 V
9 -35 V
8 -36 V
9 -39 V
8 -40 V
8 -43 V
9 -45 V
8 -48 V
9 -50 V
8 -54 V
8 -56 V
9 -61 V
8 -64 V
9 -69 V
8 -73 V
9 -79 V
8 -85 V
8 -92 V
9 -99 V
8 -108 V
2 -30 V
457 4480 R
4 -33 V
8 -57 V
9 -54 V
8 -50 V
9 -48 V
8 -46 V
9 -43 V
8 -41 V
8 -38 V
9 -37 V
8 -36 V
9 -33 V
8 -32 V
8 -31 V
9 -29 V
8 -29 V
9 -27 V
8 -26 V
9 -24 V
8 -24 V
8 -23 V
9 -23 V
8 -21 V
9 -21 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -13 V
8 -14 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -9 V
9 -10 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
stroke
3284 3470 M
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
stroke
4160 3068 M
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
stroke
5035 2894 M
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
stroke
5910 2765 M
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
stroke
6785 2644 M
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
425 4760 M
7 -26 V
8 -31 V
8 -31 V
9 -31 V
8 -31 V
9 -30 V
8 -30 V
8 -30 V
9 -29 V
8 -30 V
9 -29 V
8 -29 V
9 -28 V
8 -29 V
8 -28 V
9 -28 V
8 -28 V
9 -27 V
8 -28 V
8 -27 V
9 -27 V
8 -26 V
9 -27 V
8 -26 V
9 -26 V
8 -25 V
8 -26 V
9 -25 V
8 -25 V
9 -25 V
8 -24 V
8 -25 V
9 -24 V
8 -24 V
9 -23 V
8 -24 V
9 -23 V
8 -23 V
8 -22 V
9 -23 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -21 V
9 -20 V
8 -20 V
8 -20 V
9 -20 V
8 -19 V
9 -19 V
8 -19 V
8 -19 V
9 -19 V
8 -18 V
9 -18 V
8 -18 V
8 -17 V
9 -18 V
8 -17 V
9 -17 V
8 -16 V
9 -17 V
8 -16 V
8 -16 V
9 -16 V
8 -15 V
9 -16 V
8 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
stroke
1282 2739 M
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
8 2 V
9 3 V
8 2 V
9 2 V
8 3 V
8 2 V
9 3 V
8 2 V
9 2 V
stroke
2157 2594 M
8 3 V
9 2 V
8 3 V
8 2 V
9 2 V
8 3 V
9 2 V
8 3 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
9 3 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 1 V
8 2 V
9 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
8 2 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
stroke
3032 2652 M
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
9 1 V
8 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
8 3 V
9 4 V
8 4 V
stroke
3907 2578 M
9 4 V
8 5 V
8 4 V
9 5 V
8 5 V
9 5 V
8 5 V
8 5 V
9 6 V
8 5 V
9 6 V
8 7 V
9 6 V
8 6 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
8 7 V
9 8 V
8 8 V
9 9 V
8 8 V
9 9 V
8 9 V
8 9 V
9 9 V
8 10 V
9 10 V
8 10 V
8 10 V
9 11 V
8 10 V
9 11 V
8 12 V
9 11 V
8 12 V
8 12 V
9 12 V
8 12 V
9 13 V
8 13 V
8 13 V
9 13 V
8 14 V
9 14 V
8 14 V
9 14 V
8 15 V
8 15 V
9 15 V
8 16 V
9 15 V
8 16 V
8 17 V
9 16 V
8 17 V
9 17 V
8 18 V
9 17 V
8 18 V
8 18 V
9 19 V
8 19 V
9 19 V
8 19 V
8 20 V
9 20 V
8 20 V
9 20 V
8 21 V
8 21 V
9 22 V
8 21 V
9 23 V
8 22 V
9 22 V
8 23 V
8 24 V
9 23 V
8 24 V
9 24 V
8 25 V
8 25 V
9 25 V
8 25 V
9 26 V
8 26 V
9 27 V
8 27 V
8 27 V
9 27 V
8 28 V
9 28 V
8 28 V
8 29 V
9 29 V
8 30 V
9 29 V
8 31 V
9 30 V
8 31 V
8 31 V
stroke
4782 4255 M
9 32 V
8 31 V
9 33 V
8 32 V
8 33 V
9 33 V
8 34 V
9 34 V
8 34 V
9 35 V
8 35 V
8 35 V
9 36 V
8 36 V
7 32 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2913 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2827 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
stroke
1972 2696 M
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
stroke
2847 2391 M
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -15 V
9 -14 V
8 -15 V
9 -16 V
8 -16 V
9 -16 V
8 -17 V
8 -18 V
9 -19 V
8 -19 V
9 -20 V
8 -21 V
8 -21 V
9 -23 V
8 -23 V
9 -25 V
8 -26 V
8 -26 V
9 -28 V
8 -30 V
9 -31 V
8 -32 V
9 -34 V
8 -36 V
8 -38 V
9 -40 V
8 -42 V
9 -45 V
8 -48 V
8 -51 V
9 -54 V
8 -58 V
9 -61 V
8 -67 V
9 -72 V
8 -77 V
8 -84 V
9 -91 V
8 -100 V
9 -109 V
8 -120 V
5 -76 V
373 4480 R
1 -5 V
8 -75 V
9 -69 V
8 -65 V
8 -60 V
9 -56 V
8 -53 V
9 -49 V
8 -46 V
8 -44 V
9 -42 V
8 -39 V
9 -37 V
8 -35 V
9 -33 V
8 -32 V
8 -30 V
9 -29 V
8 -27 V
9 -26 V
8 -26 V
8 -24 V
stroke
4075 3858 M
9 -23 V
8 -22 V
9 -21 V
8 -21 V
9 -19 V
8 -19 V
8 -19 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
stroke
4951 3055 M
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
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8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
stroke
5826 2843 M
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
stroke
6701 2697 M
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2913 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2827 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
stroke
1972 2696 M
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
stroke
2847 2391 M
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -15 V
9 -14 V
8 -15 V
9 -16 V
8 -16 V
9 -16 V
8 -18 V
8 -17 V
9 -19 V
8 -19 V
9 -20 V
8 -21 V
8 -21 V
9 -23 V
8 -24 V
9 -24 V
8 -26 V
8 -26 V
9 -28 V
8 -30 V
9 -31 V
8 -32 V
9 -34 V
8 -36 V
8 -38 V
9 -40 V
8 -42 V
9 -45 V
8 -48 V
8 -51 V
9 -54 V
8 -58 V
9 -61 V
8 -67 V
9 -72 V
8 -77 V
8 -84 V
9 -91 V
8 -100 V
9 -109 V
8 -120 V
5 -76 V
373 4480 R
1 -5 V
8 -75 V
9 -70 V
8 -64 V
8 -60 V
9 -56 V
8 -53 V
9 -49 V
8 -47 V
8 -43 V
9 -42 V
8 -39 V
9 -37 V
8 -35 V
9 -33 V
8 -32 V
8 -30 V
9 -29 V
8 -27 V
9 -27 V
8 -25 V
8 -24 V
stroke
4075 3858 M
9 -23 V
8 -22 V
9 -21 V
8 -21 V
9 -19 V
8 -19 V
8 -19 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -13 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
stroke
4951 3055 M
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
stroke
5826 2843 M
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
stroke
6701 2696 M
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
1105 4760 M
0 -1 V
8 -23 V
9 -23 V
8 -24 V
8 -23 V
9 -23 V
8 -22 V
9 -23 V
8 -23 V
9 -22 V
8 -23 V
8 -22 V
9 -22 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -22 V
8 -20 V
8 -21 V
9 -21 V
8 -20 V
9 -21 V
8 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -19 V
8 -19 V
8 -20 V
9 -19 V
8 -19 V
9 -19 V
8 -19 V
8 -18 V
9 -19 V
8 -18 V
9 -18 V
8 -19 V
8 -18 V
9 -17 V
8 -18 V
9 -18 V
8 -17 V
9 -18 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -15 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
stroke
1955 3023 M
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
stroke
2830 2522 M
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
stroke
3705 2520 M
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 0 V
8 2 V
9 1 V
8 1 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 3 V
8 3 V
9 2 V
8 3 V
8 4 V
9 3 V
8 4 V
9 3 V
8 4 V
8 5 V
9 4 V
8 5 V
9 5 V
8 5 V
9 5 V
8 6 V
8 6 V
9 6 V
8 6 V
9 7 V
8 7 V
8 7 V
9 8 V
8 8 V
9 8 V
8 8 V
9 9 V
8 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 12 V
9 11 V
8 12 V
9 13 V
8 13 V
9 13 V
8 14 V
8 14 V
9 14 V
8 15 V
9 16 V
8 15 V
8 17 V
9 16 V
8 17 V
9 18 V
8 18 V
9 19 V
8 19 V
8 19 V
9 20 V
8 21 V
9 21 V
8 22 V
8 22 V
9 22 V
8 23 V
9 24 V
8 24 V
9 25 V
8 25 V
8 26 V
9 26 V
8 27 V
9 28 V
8 28 V
8 28 V
9 29 V
8 30 V
9 30 V
8 31 V
8 32 V
9 32 V
8 33 V
9 33 V
8 34 V
9 34 V
8 36 V
8 35 V
stroke
4580 3853 M
9 37 V
8 37 V
9 37 V
8 38 V
8 39 V
9 40 V
8 40 V
9 41 V
8 41 V
9 42 V
8 43 V
8 43 V
9 44 V
8 45 V
9 45 V
8 46 V
8 46 V
9 48 V
8 47 V
9 49 V
8 49 V
2 10 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3045 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
stroke
1096 2997 M
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
stroke
1972 2943 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
stroke
2847 2883 M
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
stroke
3722 2815 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
stroke
4597 2736 M
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
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(log deriv \(all elec\) - d: l=2) Rshow
LT2
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1.000 UL
LT5
LTb
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(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
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atomic/examples/paw_examples/reference/O-lda-dlog.ps0000644000077300007730000017060712341332535023322 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
stroke
5161 3042 M
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
stroke
6036 2869 M
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
stroke
6912 2733 M
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
245 4760 M
1 -4 V
9 -24 V
8 -23 V
9 -23 V
8 -23 V
8 -23 V
9 -23 V
8 -23 V
9 -22 V
8 -23 V
9 -22 V
8 -22 V
8 -22 V
9 -22 V
8 -22 V
9 -21 V
8 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -20 V
8 -21 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -20 V
9 -20 V
8 -19 V
9 -19 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -19 V
9 -18 V
8 -19 V
8 -18 V
9 -18 V
8 -18 V
9 -17 V
8 -18 V
9 -18 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -15 V
9 -14 V
8 -13 V
9 -14 V
8 -14 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -11 V
8 -10 V
stroke
1096 3051 M
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2528 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 1 V
stroke
2847 2562 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
stroke
3722 2522 M
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
9 4 V
8 4 V
8 4 V
9 4 V
8 5 V
9 4 V
8 5 V
8 5 V
9 5 V
8 5 V
9 5 V
8 6 V
9 6 V
8 5 V
8 6 V
9 7 V
8 6 V
9 6 V
8 7 V
8 7 V
9 7 V
8 7 V
9 8 V
8 7 V
9 8 V
8 8 V
8 8 V
9 9 V
8 9 V
9 8 V
8 9 V
8 10 V
9 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 11 V
9 11 V
8 11 V
9 11 V
8 12 V
8 12 V
9 13 V
8 12 V
9 13 V
8 13 V
9 13 V
8 14 V
8 13 V
9 14 V
8 15 V
9 14 V
8 15 V
8 15 V
9 16 V
8 16 V
9 16 V
8 16 V
8 17 V
9 16 V
8 18 V
9 17 V
8 18 V
9 18 V
8 18 V
8 19 V
9 19 V
8 19 V
stroke
4597 3327 M
9 20 V
8 20 V
8 20 V
9 21 V
8 21 V
9 21 V
8 22 V
9 22 V
8 22 V
8 23 V
9 23 V
8 23 V
9 24 V
8 24 V
8 24 V
9 25 V
8 25 V
9 26 V
8 25 V
9 27 V
8 26 V
8 27 V
9 28 V
8 27 V
9 29 V
8 28 V
8 29 V
9 29 V
8 30 V
9 30 V
8 31 V
9 31 V
8 31 V
8 32 V
9 32 V
8 32 V
9 33 V
8 34 V
8 34 V
9 34 V
8 34 V
9 36 V
8 35 V
9 36 V
8 37 V
8 36 V
9 38 V
8 37 V
9 39 V
8 38 V
0 2 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2907 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2824 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
stroke
1972 2703 M
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
stroke
2847 2469 M
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -13 V
8 -13 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -19 V
9 -20 V
8 -21 V
9 -22 V
8 -22 V
8 -24 V
9 -24 V
8 -25 V
9 -26 V
8 -28 V
8 -29 V
9 -30 V
8 -31 V
9 -33 V
8 -34 V
9 -36 V
8 -38 V
8 -40 V
9 -42 V
8 -44 V
9 -47 V
8 -50 V
stroke
3722 1122 M
8 -52 V
9 -56 V
8 -59 V
9 -63 V
8 -68 V
9 -72 V
8 -78 V
8 -84 V
9 -90 V
8 -98 V
9 -106 V
1 -16 V
439 4480 R
6 -44 V
8 -63 V
8 -58 V
9 -55 V
8 -52 V
9 -49 V
8 -47 V
9 -43 V
8 -42 V
8 -40 V
9 -37 V
8 -36 V
9 -34 V
8 -32 V
8 -32 V
9 -29 V
8 -29 V
9 -27 V
8 -26 V
9 -25 V
8 -25 V
8 -23 V
9 -22 V
8 -22 V
9 -21 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -17 V
8 -17 V
8 -17 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -13 V
8 -14 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
stroke
5018 3216 M
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -3 V
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9 -3 V
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8 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
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9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
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stroke
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8 -1 V
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8 -1 V
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8 -1 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2907 M
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
stroke
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -2 V
9 -1 V
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8 -1 V
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8 -1 V
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stroke
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8 -2 V
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8 -3 V
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8 -3 V
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8 -4 V
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8 -3 V
8 -4 V
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stroke
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8 -4 V
9 -3 V
8 -4 V
8 -4 V
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8 -5 V
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8 -5 V
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8 -5 V
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9 -6 V
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8 -6 V
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8 -7 V
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8 -7 V
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8 -8 V
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8 -7 V
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9 -14 V
8 -14 V
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8 -15 V
8 -16 V
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8 -24 V
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8 -28 V
8 -29 V
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8 -31 V
9 -33 V
8 -34 V
9 -36 V
8 -38 V
8 -40 V
9 -42 V
8 -44 V
9 -47 V
8 -50 V
stroke
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8 -52 V
9 -56 V
8 -59 V
9 -63 V
8 -68 V
9 -72 V
8 -78 V
8 -84 V
9 -90 V
8 -98 V
9 -107 V
1 -15 V
439 4480 R
6 -44 V
8 -63 V
8 -58 V
9 -56 V
8 -51 V
9 -49 V
8 -47 V
9 -44 V
8 -41 V
8 -40 V
9 -37 V
8 -36 V
9 -34 V
8 -33 V
8 -31 V
9 -30 V
8 -28 V
9 -27 V
8 -27 V
9 -25 V
8 -24 V
8 -23 V
9 -22 V
8 -22 V
9 -21 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -18 V
8 -17 V
8 -16 V
9 -16 V
8 -15 V
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8 -15 V
9 -14 V
8 -14 V
8 -13 V
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8 -12 V
9 -13 V
8 -12 V
8 -11 V
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8 -9 V
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8 -7 V
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8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
stroke
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8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
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8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
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8 -4 V
8 -3 V
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8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -3 V
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8 -3 V
8 -3 V
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8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
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8 -3 V
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8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
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8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
5893 2915 M
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
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8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
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8 -2 V
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8 -2 V
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8 -1 V
8 -2 V
9 -2 V
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8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
stroke
6768 2745 M
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
989 4760 M
6 -17 V
9 -23 V
8 -22 V
9 -22 V
8 -22 V
8 -22 V
9 -22 V
8 -21 V
9 -22 V
8 -21 V
9 -22 V
8 -21 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -20 V
8 -21 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -20 V
9 -19 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -18 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -18 V
8 -18 V
9 -17 V
8 -17 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -15 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -14 V
8 -13 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -10 V
stroke
1845 3085 M
9 -10 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
stroke
2721 2538 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
stroke
3596 2520 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 3 V
8 2 V
9 3 V
8 2 V
9 3 V
8 3 V
8 3 V
9 4 V
8 3 V
9 4 V
8 4 V
9 4 V
8 4 V
8 5 V
9 4 V
8 5 V
9 6 V
8 5 V
8 6 V
9 6 V
8 6 V
9 6 V
8 7 V
9 7 V
8 7 V
8 8 V
9 8 V
8 8 V
9 9 V
8 9 V
8 9 V
9 10 V
8 10 V
9 10 V
8 11 V
9 11 V
8 11 V
8 12 V
9 13 V
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9 16 V
8 16 V
9 16 V
8 17 V
8 18 V
9 18 V
8 19 V
9 19 V
8 20 V
8 20 V
9 21 V
8 22 V
9 22 V
8 23 V
9 23 V
8 24 V
8 25 V
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stroke
4471 3324 M
8 29 V
9 29 V
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9 31 V
8 31 V
8 32 V
9 33 V
8 33 V
9 35 V
8 35 V
9 36 V
8 37 V
8 38 V
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8 40 V
9 40 V
8 41 V
8 42 V
9 44 V
8 44 V
9 44 V
8 46 V
9 47 V
8 48 V
8 49 V
9 50 V
8 50 V
9 52 V
8 53 V
8 54 V
9 55 V
8 56 V
9 56 V
8 59 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3037 M
8 0 V
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stroke
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stroke
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stroke
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stroke
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stroke
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stroke
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8 -1 V
8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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8 -1 V
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stroke
6348 2500 M
8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
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8 -1 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 3037 M
8 0 V
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stroke
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stroke
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stroke
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stroke
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
stroke
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9 -1 V
8 -1 V
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  hpt neg vpt 1.62 mul V closepath fill } def
/TriD { stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke
  Pnt  } def
/TriDF { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath fill} def
/DiaF { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath fill } def
/Pent { stroke [] 0 setdash 2 copy gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore Pnt } def
/PentF { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath fill grestore } def
/Circle { stroke [] 0 setdash 2 copy
  hpt 0 360 arc stroke Pnt } def
/CircleF { stroke [] 0 setdash hpt 0 360 arc fill } def
/C0 { BL [] 0 setdash 2 copy moveto vpt 90 450  arc } bind def
/C1 { BL [] 0 setdash 2 copy        moveto
       2 copy  vpt 0 90 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C2 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C3 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C4 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C5 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 90 arc
       2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc } bind def
/C6 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 90 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C7 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 0 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C8 { BL [] 0 setdash 2 copy moveto
      2 copy vpt 270 360 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C9 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 270 450 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C10 { BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
       2 copy moveto
       2 copy vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C11 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
       2 copy moveto
       2 copy  vpt 270 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C12 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C13 { BL [] 0 setdash  2 copy moveto
       2 copy  vpt 0 90 arc closepath fill
       2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C14 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 360 arc closepath fill
               vpt 0 360 arc } bind def
/C15 { BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/Rec   { newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
       neg 0 rlineto closepath } bind def
/Square { dup Rec } bind def
/Bsquare { vpt sub exch vpt sub exch vpt2 Square } bind def
/S0 { BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare } bind def
/S1 { BL [] 0 setdash 2 copy vpt Square fill Bsquare } bind def
/S2 { BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S3 { BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare } bind def
/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
       exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
       Bsquare } bind def
/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
       Bsquare } bind def
/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
       Bsquare } bind def
/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy vpt Square fill Bsquare } bind def
/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
/D0 { gsave translate 45 rotate 0 0 S0 stroke grestore } bind def
/D1 { gsave translate 45 rotate 0 0 S1 stroke grestore } bind def
/D2 { gsave translate 45 rotate 0 0 S2 stroke grestore } bind def
/D3 { gsave translate 45 rotate 0 0 S3 stroke grestore } bind def
/D4 { gsave translate 45 rotate 0 0 S4 stroke grestore } bind def
/D5 { gsave translate 45 rotate 0 0 S5 stroke grestore } bind def
/D6 { gsave translate 45 rotate 0 0 S6 stroke grestore } bind def
/D7 { gsave translate 45 rotate 0 0 S7 stroke grestore } bind def
/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
/D9 { gsave translate 45 rotate 0 0 S9 stroke grestore } bind def
/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
/D11 { gsave translate 45 rotate 0 0 S11 stroke grestore } bind def
/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
/D13 { gsave translate 45 rotate 0 0 S13 stroke grestore } bind def
/D14 { gsave translate 45 rotate 0 0 S14 stroke grestore } bind def
/D15 { gsave translate 45 rotate 0 0 S15 stroke grestore } bind def
/DiaE { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke } def
/BoxE { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke } def
/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke } def
/TriDE { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke } def
/PentE { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V Opaque stroke } def
/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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8 -11 V
9 -11 V
8 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -15 V
8 -14 V
stroke
5472 1571 M
9 -15 V
8 -16 V
9 -15 V
8 -17 V
9 -16 V
8 -17 V
8 -17 V
9 -18 V
8 -18 V
9 -19 V
8 -19 V
8 -20 V
9 -20 V
8 -21 V
9 -21 V
8 -22 V
9 -23 V
8 -23 V
8 -24 V
9 -24 V
8 -26 V
9 -26 V
8 -27 V
8 -28 V
9 -29 V
8 -30 V
9 -31 V
8 -32 V
9 -33 V
8 -34 V
8 -35 V
9 -37 V
8 -39 V
9 -39 V
8 -42 V
8 -43 V
9 -45 V
8 -46 V
9 -49 V
8 -51 V
8 -53 V
9 -56 V
8 -59 V
3 -16 V
751 4480 R
4 -17 V
8 -43 V
9 -40 V
8 -40 V
8 -37 V
9 -36 V
8 -35 V
9 -34 V
8 -33 V
8 -31 V
9 -31 V
8 -29 V
9 -29 V
8 -27 V
9 -27 V
8 -26 V
8 -25 V
9 -25 V
8 -24 V
9 -23 V
8 -22 V
8 -22 V
9 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -19 V
8 -19 V
8 -18 V
9 -18 V
8 -17 V
9 -17 V
8 -16 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 3083 M
8 -10 V
9 -10 V
8 -8 V
9 -8 V
8 -7 V
8 -6 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2881 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2792 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2687 M
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
stroke
3722 2543 M
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
stroke
4597 2295 M
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
8 -15 V
stroke
5472 1574 M
9 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -17 V
8 -16 V
8 -18 V
9 -17 V
8 -18 V
9 -19 V
8 -19 V
8 -19 V
9 -20 V
8 -21 V
9 -21 V
8 -21 V
9 -23 V
8 -23 V
8 -23 V
9 -25 V
8 -25 V
9 -26 V
8 -26 V
8 -28 V
9 -29 V
8 -29 V
9 -30 V
8 -32 V
9 -32 V
8 -34 V
8 -35 V
9 -36 V
8 -38 V
9 -39 V
8 -41 V
8 -42 V
9 -44 V
8 -46 V
9 -48 V
8 -50 V
8 -52 V
9 -54 V
8 -58 V
6 -39 V
755 4480 R
5 -26 V
9 -41 V
8 -41 V
8 -38 V
9 -37 V
8 -36 V
9 -35 V
8 -33 V
8 -33 V
9 -31 V
8 -30 V
9 -29 V
8 -28 V
9 -28 V
8 -26 V
8 -26 V
9 -25 V
8 -24 V
9 -24 V
8 -23 V
8 -22 V
9 -21 V
8 -21 V
9 -21 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 3029 M
8 50 V
9 49 V
8 48 V
9 47 V
8 45 V
8 43 V
9 40 V
8 39 V
9 35 V
8 33 V
9 31 V
8 28 V
8 25 V
9 22 V
8 20 V
9 18 V
8 15 V
8 14 V
9 11 V
8 9 V
9 8 V
8 6 V
9 5 V
8 3 V
8 2 V
9 0 V
8 0 V
9 -1 V
8 -2 V
8 -3 V
9 -4 V
8 -4 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
stroke
1096 3093 M
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
stroke
1972 2644 M
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
stroke
2847 2526 M
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2520 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
stroke
4597 2581 M
9 2 V
8 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
8 3 V
9 2 V
8 3 V
9 3 V
8 3 V
8 3 V
9 4 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
8 4 V
9 3 V
8 4 V
9 4 V
8 4 V
8 4 V
9 5 V
8 4 V
9 5 V
8 4 V
9 5 V
8 4 V
8 5 V
9 5 V
8 5 V
9 6 V
8 5 V
8 5 V
9 6 V
8 6 V
9 5 V
8 6 V
9 6 V
8 6 V
8 7 V
9 6 V
8 7 V
9 6 V
8 7 V
8 7 V
9 7 V
8 7 V
9 8 V
8 7 V
9 8 V
8 8 V
8 8 V
9 8 V
8 8 V
9 8 V
8 9 V
8 9 V
9 9 V
8 9 V
9 9 V
8 10 V
8 9 V
9 10 V
8 10 V
9 10 V
8 10 V
9 11 V
8 11 V
8 10 V
9 12 V
8 11 V
9 11 V
8 12 V
8 12 V
9 12 V
8 12 V
9 13 V
8 13 V
9 12 V
8 14 V
8 13 V
9 14 V
8 13 V
9 15 V
8 14 V
8 14 V
9 15 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
8 16 V
9 16 V
8 17 V
9 17 V
8 17 V
8 18 V
stroke
5472 3421 M
9 18 V
8 18 V
9 18 V
8 19 V
9 19 V
8 19 V
8 20 V
9 19 V
8 20 V
9 21 V
8 21 V
8 21 V
9 21 V
8 21 V
9 22 V
8 23 V
9 22 V
8 23 V
8 23 V
9 24 V
8 24 V
9 24 V
8 24 V
8 25 V
9 26 V
8 25 V
9 26 V
8 26 V
9 27 V
8 27 V
8 27 V
9 28 V
8 28 V
9 29 V
8 28 V
8 30 V
9 29 V
8 30 V
9 31 V
8 30 V
8 32 V
9 31 V
8 32 V
9 33 V
8 32 V
9 34 V
8 33 V
8 34 V
9 35 V
8 35 V
9 35 V
4 17 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2938 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2856 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
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8 -1 V
8 -3 V
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8 -3 V
8 -4 V
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8 -4 V
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9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -7 V
9 -8 V
8 -9 V
9 -9 V
8 -11 V
9 -11 V
8 -13 V
8 -14 V
9 -16 V
8 -18 V
9 -20 V
8 -24 V
8 -27 V
9 -33 V
8 -40 V
9 -49 V
8 -62 V
9 -82 V
8 -111 V
8 -162 V
9 -258 V
8 -473 V
7 -958 V
31 4480 R
4 -478 V
9 -401 V
8 -228 V
9 -148 V
8 -102 V
8 -76 V
9 -59 V
8 -47 V
9 -38 V
8 -31 V
8 -27 V
stroke
1988 3125 M
9 -23 V
8 -20 V
9 -17 V
8 -15 V
9 -14 V
8 -12 V
8 -12 V
9 -10 V
8 -9 V
9 -9 V
8 -7 V
8 -8 V
9 -6 V
8 -7 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
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8 -2 V
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9 -1 V
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9 -1 V
8 -1 V
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8 -2 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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stroke
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -2 V
8 -1 V
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stroke
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8 -2 V
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8 -2 V
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8 -2 V
9 -2 V
8 -3 V
8 -2 V
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8 -2 V
9 -2 V
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stroke
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8 -2 V
9 -2 V
8 -2 V
9 -3 V
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8 -2 V
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8 -4 V
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8 -4 V
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8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
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8 -4 V
8 -4 V
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8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
stroke
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9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
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8 -5 V
9 -6 V
8 -5 V
8 -6 V
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8 -6 V
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8 -7 V
8 -7 V
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8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
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8 -8 V
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8 -8 V
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9 -9 V
8 -9 V
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8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
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8 -12 V
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8 -12 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -17 V
8 -17 V
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8 -20 V
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8 -24 V
8 -25 V
9 -26 V
8 -26 V
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8 -28 V
9 -29 V
8 -30 V
8 -31 V
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8 -33 V
9 -35 V
8 -36 V
8 -37 V
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8 -40 V
9 -42 V
8 -43 V
8 -45 V
stroke
6364 599 M
9 -47 V
8 -49 V
9 -52 V
8 -54 V
9 -56 V
8 -59 V
0 -2 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2938 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2856 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
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8 -162 V
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8 -474 V
7 -957 V
31 4480 R
4 -479 V
9 -401 V
8 -228 V
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8 -103 V
8 -76 V
9 -58 V
8 -47 V
9 -38 V
8 -31 V
8 -27 V
stroke
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9 -23 V
8 -20 V
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8 -15 V
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8 -12 V
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8 -1 V
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8 -1 V
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stroke
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8 -1 V
8 -1 V
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stroke
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8 -2 V
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8 -2 V
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9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
stroke
4614 2468 M
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
stroke
5489 2136 M
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -14 V
8 -13 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -17 V
8 -17 V
8 -18 V
9 -19 V
8 -18 V
9 -20 V
8 -19 V
9 -21 V
8 -21 V
8 -21 V
9 -22 V
8 -23 V
9 -24 V
8 -24 V
8 -25 V
9 -25 V
8 -27 V
9 -27 V
8 -29 V
9 -29 V
8 -30 V
8 -31 V
9 -33 V
8 -33 V
9 -35 V
8 -36 V
8 -37 V
9 -39 V
8 -41 V
9 -42 V
8 -44 V
8 -45 V
stroke
6364 593 M
9 -48 V
8 -50 V
9 -52 V
8 -54 V
9 -57 V
7 -52 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
238 3368 M
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
stroke
1096 2799 M
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 2 V
9 1 V
8 3 V
8 2 V
9 4 V
8 3 V
9 5 V
8 5 V
9 5 V
8 6 V
8 7 V
9 7 V
8 7 V
9 8 V
stroke
1972 2586 M
8 7 V
8 8 V
9 8 V
8 7 V
9 7 V
8 7 V
9 6 V
8 6 V
8 5 V
9 4 V
8 4 V
9 3 V
8 2 V
8 2 V
9 1 V
8 1 V
9 0 V
8 0 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
stroke
2847 2532 M
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2520 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
stroke
4597 2547 M
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 2 V
9 3 V
8 2 V
9 2 V
8 3 V
9 3 V
8 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 4 V
8 3 V
9 4 V
8 3 V
8 4 V
9 4 V
8 3 V
9 4 V
8 4 V
8 5 V
9 4 V
8 4 V
9 4 V
8 5 V
9 5 V
8 4 V
8 5 V
9 5 V
8 5 V
9 5 V
8 5 V
8 6 V
9 5 V
8 6 V
9 5 V
8 6 V
8 6 V
9 6 V
8 6 V
9 7 V
8 6 V
9 7 V
8 6 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
8 7 V
9 8 V
8 8 V
9 8 V
8 8 V
9 8 V
8 9 V
8 8 V
9 9 V
8 9 V
9 9 V
8 9 V
8 10 V
9 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 11 V
9 10 V
8 12 V
9 11 V
8 11 V
8 12 V
stroke
5472 3064 M
9 12 V
8 12 V
9 12 V
8 13 V
9 13 V
8 12 V
8 14 V
9 13 V
8 14 V
9 13 V
8 15 V
8 14 V
9 14 V
8 15 V
9 15 V
8 15 V
9 16 V
8 16 V
8 16 V
9 16 V
8 17 V
9 16 V
8 18 V
8 17 V
9 18 V
8 17 V
9 19 V
8 18 V
9 19 V
8 19 V
8 19 V
9 20 V
8 20 V
9 20 V
8 21 V
8 21 V
9 21 V
8 21 V
9 22 V
8 22 V
8 23 V
9 22 V
8 24 V
9 23 V
8 24 V
9 24 V
8 24 V
8 25 V
9 26 V
8 25 V
9 26 V
8 26 V
8 27 V
9 27 V
8 27 V
9 28 V
8 28 V
9 29 V
8 29 V
8 29 V
9 30 V
8 30 V
9 31 V
8 31 V
8 31 V
9 32 V
8 33 V
9 32 V
8 33 V
9 34 V
8 34 V
8 34 V
9 35 V
8 36 V
9 35 V
5 24 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2995 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2939 M
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2875 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
stroke
2847 2798 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
stroke
3722 2700 M
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
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(log deriv \(all elec\) - d: l=2) Rshow
LT2
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stroke
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8 -53 V
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8 -62 V
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9 -74 V
8 -79 V
2 -16 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
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atomic/examples/paw_examples/reference/Si-dlog.ps0000644000077300007730000017425412341332535022743 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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9 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -15 V
8 -15 V
9 -16 V
8 -15 V
9 -16 V
8 -17 V
8 -16 V
9 -17 V
8 -17 V
9 -18 V
8 -17 V
8 -19 V
9 -18 V
8 -19 V
9 -19 V
8 -20 V
9 -20 V
8 -21 V
8 -20 V
9 -22 V
8 -22 V
9 -22 V
8 -23 V
8 -23 V
stroke
5472 797 M
9 -24 V
8 -24 V
9 -25 V
8 -25 V
9 -27 V
8 -26 V
8 -28 V
9 -28 V
8 -28 V
9 -30 V
8 -30 V
8 -31 V
9 -32 V
8 -32 V
9 -34 V
8 -34 V
9 -35 V
5 -24 V
6959 4760 M
3 -9 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 4624 M
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -14 V
9 -14 V
8 -13 V
9 -14 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -10 V
stroke
1096 3421 M
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
stroke
1972 2732 M
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
stroke
2847 2521 M
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
stroke
3722 2580 M
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
stroke
4597 2594 M
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 2 V
stroke
5472 2538 M
9 2 V
8 1 V
9 3 V
8 2 V
9 2 V
8 2 V
8 3 V
9 3 V
8 2 V
9 3 V
8 3 V
8 4 V
9 3 V
8 3 V
9 4 V
8 4 V
9 4 V
8 4 V
8 4 V
9 5 V
8 4 V
9 5 V
8 5 V
8 5 V
9 5 V
8 6 V
9 5 V
8 6 V
9 6 V
8 7 V
8 6 V
9 7 V
8 7 V
9 7 V
8 7 V
8 8 V
9 7 V
8 8 V
9 9 V
8 8 V
8 9 V
9 9 V
8 9 V
9 10 V
8 10 V
9 10 V
8 10 V
8 11 V
9 10 V
8 12 V
9 11 V
8 12 V
8 12 V
9 12 V
8 13 V
9 13 V
8 14 V
9 13 V
8 14 V
8 15 V
9 15 V
8 15 V
9 15 V
8 16 V
8 16 V
9 17 V
8 17 V
9 17 V
8 18 V
9 18 V
8 19 V
8 19 V
9 20 V
8 20 V
9 20 V
8 21 V
8 21 V
9 22 V
8 22 V
9 23 V
8 23 V
9 24 V
8 24 V
8 24 V
9 26 V
8 25 V
9 27 V
8 27 V
8 27 V
9 28 V
8 28 V
9 29 V
8 30 V
9 30 V
8 31 V
8 32 V
9 32 V
8 33 V
9 33 V
8 34 V
8 35 V
9 35 V
8 36 V
9 37 V
stroke
6348 4037 M
8 37 V
8 39 V
9 39 V
8 39 V
9 41 V
8 41 V
9 42 V
8 42 V
8 44 V
9 44 V
8 45 V
9 46 V
8 47 V
8 47 V
9 49 V
8 49 V
6 32 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2903 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
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8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2834 M
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
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9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
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8 0 V
8 -1 V
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8 -1 V
9 0 V
8 -1 V
9 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 0 V
9 -1 V
8 -1 V
8 -1 V
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8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2750 M
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 0 V
8 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2647 M
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
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8 -1 V
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8 -2 V
8 -1 V
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8 -2 V
9 -1 V
8 -1 V
8 -1 V
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8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
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8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
3722 2508 M
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
stroke
4597 2298 M
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
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8 -4 V
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8 -4 V
8 -5 V
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8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
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8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
stroke
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9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
8 -16 V
9 -17 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -19 V
8 -19 V
9 -20 V
8 -20 V
9 -20 V
8 -21 V
8 -21 V
9 -22 V
8 -23 V
9 -22 V
8 -24 V
9 -24 V
8 -24 V
8 -25 V
9 -26 V
8 -26 V
9 -27 V
8 -28 V
8 -28 V
9 -29 V
8 -30 V
9 -30 V
stroke
6348 526 M
8 -32 V
8 -32 V
9 -33 V
8 -34 V
9 -35 V
8 -36 V
9 -37 V
1 -7 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2906 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
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9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
stroke
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
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8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
3722 2508 M
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
stroke
4597 2298 M
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
stroke
5472 1899 M
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -14 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -15 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
8 -17 V
9 -17 V
8 -17 V
9 -17 V
8 -18 V
9 -18 V
8 -19 V
8 -19 V
9 -19 V
8 -20 V
9 -20 V
8 -20 V
8 -21 V
9 -22 V
8 -22 V
9 -22 V
8 -23 V
9 -23 V
8 -24 V
8 -25 V
9 -25 V
8 -26 V
9 -26 V
8 -27 V
8 -27 V
9 -29 V
8 -29 V
9 -29 V
stroke
6348 543 M
8 -31 V
8 -31 V
9 -33 V
8 -33 V
9 -34 V
8 -35 V
9 -35 V
7 -31 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
238 4510 M
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -12 V
8 -11 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
9 -10 V
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -9 V
stroke
1096 3460 M
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
stroke
1972 2814 M
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2549 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
stroke
3722 2529 M
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
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stroke
4597 2546 M
9 0 V
8 0 V
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8 -1 V
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9 -1 V
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8 1 V
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8 0 V
9 1 V
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9 0 V
8 1 V
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8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
stroke
5472 2527 M
9 1 V
8 1 V
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8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 2 V
8 2 V
9 3 V
8 2 V
9 3 V
8 3 V
8 2 V
9 3 V
8 3 V
9 3 V
8 3 V
8 4 V
9 3 V
8 3 V
9 4 V
8 4 V
8 3 V
9 4 V
8 4 V
9 4 V
8 5 V
9 4 V
8 4 V
8 5 V
9 5 V
8 4 V
9 5 V
8 5 V
8 6 V
9 5 V
8 5 V
9 6 V
8 6 V
9 6 V
8 6 V
8 6 V
9 6 V
8 7 V
9 6 V
8 7 V
8 7 V
9 7 V
8 8 V
9 7 V
8 8 V
9 8 V
8 8 V
8 8 V
9 8 V
8 9 V
9 8 V
8 9 V
8 9 V
9 10 V
8 9 V
9 10 V
8 10 V
9 10 V
8 10 V
8 11 V
9 10 V
8 11 V
9 12 V
8 11 V
8 12 V
9 12 V
8 12 V
9 12 V
8 13 V
9 12 V
8 13 V
8 14 V
9 13 V
8 14 V
9 14 V
8 15 V
8 14 V
9 15 V
8 15 V
9 16 V
stroke
6348 3167 M
8 15 V
8 16 V
9 17 V
8 16 V
9 17 V
8 17 V
9 18 V
8 18 V
8 18 V
9 18 V
8 19 V
9 19 V
8 19 V
8 20 V
9 20 V
8 21 V
9 20 V
8 21 V
9 22 V
8 22 V
8 22 V
9 22 V
8 23 V
9 23 V
8 24 V
8 24 V
9 24 V
8 25 V
9 25 V
8 26 V
9 26 V
8 26 V
8 27 V
9 27 V
8 28 V
9 28 V
8 29 V
8 29 V
9 29 V
8 30 V
9 30 V
8 31 V
9 31 V
8 32 V
8 32 V
9 32 V
8 33 V
9 34 V
8 34 V
8 34 V
9 35 V
8 36 V
9 36 V
8 37 V
9 37 V
8 37 V
8 38 V
9 39 V
8 39 V
9 40 V
1 6 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2973 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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9 -1 V
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9 -1 V
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9 -1 V
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9 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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9 -1 V
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9 -1 V
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9 -1 V
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8 -1 V
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9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2914 M
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
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9 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
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9 -1 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2846 M
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
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8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
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9 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
stroke
2847 2765 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
9 -2 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
stroke
3722 2662 M
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
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8 -2 V
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8 -2 V
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8 -1 V
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8 -1 V
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8 -2 V
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8 -1 V
8 -2 V
9 -1 V
8 -1 V
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8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
stroke
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9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
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8 -2 V
8 -2 V
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8 -2 V
8 -3 V
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8 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
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8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
stroke
5472 2287 M
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
stroke
6348 1732 M
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -13 V
8 -14 V
8 -13 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -17 V
8 -18 V
9 -18 V
8 -18 V
9 -19 V
8 -19 V
8 -20 V
9 -20 V
8 -20 V
9 -21 V
8 -22 V
9 -22 V
8 -23 V
8 -23 V
9 -24 V
8 -25 V
9 -25 V
8 -26 V
8 -27 V
9 -28 V
8 -28 V
9 -29 V
8 -30 V
9 -31 V
8 -32 V
8 -33 V
9 -34 V
8 -35 V
9 -36 V
8 -38 V
8 -39 V
9 -40 V
8 -41 V
9 -43 V
8 -45 V
9 -46 V
7 -44 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 2972 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
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8 -1 V
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8 -1 V
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8 0 V
9 -1 V
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8 -1 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2914 M
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
9 0 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 0 V
9 -1 V
8 -1 V
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9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2846 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
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8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
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stroke
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stroke
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1 -11 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
8 0 V
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stroke
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stroke
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stroke
2847 2520 M
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stroke
3722 2520 M
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stroke
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stroke
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stroke
6348 2520 M
8 0 V
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8 0 V
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8 0 V
1.000 UL
LT6
238 2520 M
68 0 V
68 0 V
68 0 V
68 0 V
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68 0 V
67 0 V
68 0 V
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68 0 V
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67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
1.000 UL
LT6
LTb
6311 3367 M
(Plane Wave Expansion ~ 0.1%) Rshow
LT6
6395 3367 M
399 0 V
238 2744 M
68 0 V
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8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
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9 -3 V
8 -2 V
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8 -3 V
8 -4 V
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8 -4 V
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8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
stroke
3722 2103 M
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
stroke
4597 1534 M
9 -9 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -13 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -15 V
9 -16 V
8 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -17 V
8 -17 V
9 -18 V
8 -17 V
9 -18 V
8 -18 V
9 -19 V
8 -19 V
8 -19 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -21 V
9 -22 V
8 -22 V
9 -22 V
8 -23 V
8 -23 V
9 -23 V
8 -24 V
9 -25 V
8 -25 V
9 -25 V
8 -26 V
8 -27 V
9 -27 V
8 -28 V
9 -28 V
8 -29 V
2 -8 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2773 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2678 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
stroke
1972 2553 M
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2380 M
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
stroke
3722 2103 M
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -9 V
stroke
4597 1534 M
9 -9 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -11 V
8 -11 V
9 -10 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -12 V
8 -12 V
8 -11 V
9 -13 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -14 V
8 -15 V
9 -16 V
8 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -17 V
8 -17 V
9 -17 V
8 -18 V
9 -18 V
8 -18 V
9 -19 V
8 -18 V
8 -19 V
9 -20 V
8 -20 V
9 -20 V
8 -21 V
8 -21 V
9 -21 V
8 -22 V
9 -22 V
8 -22 V
8 -23 V
9 -24 V
8 -24 V
9 -24 V
8 -25 V
9 -25 V
8 -26 V
8 -27 V
9 -27 V
8 -27 V
9 -29 V
8 -28 V
3 -12 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 3042 M
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
stroke
1096 2676 M
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
stroke
1972 2536 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
stroke
2847 2522 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2523 M
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
stroke
4597 2546 M
9 1 V
8 2 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
9 3 V
8 2 V
8 3 V
9 3 V
8 2 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 4 V
9 3 V
8 4 V
9 3 V
8 4 V
8 3 V
9 4 V
8 4 V
9 4 V
8 4 V
9 4 V
8 4 V
8 4 V
9 5 V
8 4 V
9 5 V
8 4 V
8 5 V
9 5 V
8 4 V
9 5 V
8 5 V
8 5 V
9 6 V
8 5 V
9 5 V
8 6 V
9 5 V
8 6 V
8 6 V
9 5 V
8 6 V
9 7 V
8 6 V
8 6 V
9 6 V
8 7 V
9 7 V
8 6 V
9 7 V
8 7 V
8 7 V
9 7 V
8 8 V
9 7 V
8 8 V
8 7 V
9 8 V
8 8 V
9 8 V
8 8 V
9 9 V
8 8 V
8 9 V
9 8 V
8 9 V
9 9 V
8 9 V
8 10 V
stroke
5472 2991 M
9 9 V
8 10 V
9 9 V
8 10 V
9 10 V
8 10 V
8 11 V
9 10 V
8 11 V
9 11 V
8 11 V
8 11 V
9 11 V
8 12 V
9 11 V
8 12 V
9 12 V
8 12 V
8 12 V
9 13 V
8 13 V
9 12 V
8 13 V
8 14 V
9 13 V
8 14 V
9 14 V
8 14 V
9 14 V
8 14 V
8 15 V
9 14 V
8 15 V
9 16 V
8 15 V
8 16 V
9 16 V
8 16 V
9 16 V
8 16 V
8 17 V
9 17 V
8 17 V
9 18 V
8 17 V
9 18 V
8 18 V
8 19 V
9 18 V
8 19 V
9 19 V
8 19 V
8 20 V
9 20 V
8 20 V
9 20 V
8 21 V
9 21 V
8 21 V
8 21 V
9 22 V
8 22 V
9 22 V
8 22 V
8 23 V
9 23 V
8 24 V
9 23 V
8 24 V
9 24 V
8 25 V
8 25 V
9 25 V
8 25 V
9 26 V
8 26 V
8 26 V
9 27 V
8 27 V
9 28 V
8 27 V
9 28 V
8 29 V
8 28 V
9 29 V
8 30 V
9 29 V
8 30 V
8 31 V
9 31 V
8 31 V
9 31 V
8 32 V
2 6 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2856 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2780 M
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2686 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2567 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2403 M
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
stroke
4597 2147 M
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
stroke
5472 1638 M
9 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -16 V
8 -15 V
9 -17 V
8 -16 V
8 -16 V
9 -17 V
8 -18 V
9 -17 V
8 -18 V
8 -18 V
9 -18 V
8 -19 V
9 -19 V
8 -20 V
9 -20 V
8 -20 V
8 -20 V
9 -21 V
8 -22 V
9 -22 V
8 -22 V
8 -22 V
9 -23 V
8 -24 V
9 -24 V
8 -25 V
9 -25 V
8 -25 V
8 -27 V
9 -26 V
8 -28 V
9 -27 V
8 -29 V
8 -29 V
9 -30 V
3 -12 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2856 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2780 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2686 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2567 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2403 M
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
stroke
4597 2147 M
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
stroke
5472 1640 M
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -11 V
8 -13 V
8 -12 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -15 V
8 -15 V
9 -16 V
8 -15 V
9 -16 V
8 -16 V
8 -17 V
9 -16 V
8 -17 V
9 -18 V
8 -17 V
8 -18 V
9 -18 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -20 V
8 -20 V
9 -21 V
8 -21 V
9 -21 V
8 -22 V
8 -22 V
9 -23 V
8 -23 V
9 -24 V
8 -24 V
9 -25 V
8 -25 V
8 -25 V
9 -26 V
8 -27 V
9 -27 V
8 -28 V
8 -29 V
9 -29 V
8 -30 V
1 -1 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
238 2963 M
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
stroke
1096 2683 M
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2553 M
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
stroke
2847 2521 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2520 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
stroke
4597 2531 M
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 2 V
9 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 1 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 2 V
9 3 V
8 2 V
9 3 V
8 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 2 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 4 V
8 3 V
9 3 V
8 4 V
8 3 V
9 4 V
8 3 V
9 4 V
8 4 V
8 4 V
stroke
5472 2709 M
9 4 V
8 4 V
9 4 V
8 4 V
9 4 V
8 4 V
8 4 V
9 5 V
8 4 V
9 4 V
8 5 V
8 4 V
9 5 V
8 5 V
9 5 V
8 5 V
9 5 V
8 5 V
8 5 V
9 5 V
8 5 V
9 5 V
8 6 V
8 5 V
9 6 V
8 6 V
9 5 V
8 6 V
9 6 V
8 6 V
8 6 V
9 6 V
8 7 V
9 6 V
8 6 V
8 7 V
9 7 V
8 6 V
9 7 V
8 7 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
9 7 V
8 8 V
8 8 V
9 7 V
8 8 V
9 8 V
8 8 V
8 9 V
9 8 V
8 8 V
9 9 V
8 9 V
9 8 V
8 9 V
8 9 V
9 9 V
8 9 V
9 10 V
8 9 V
8 10 V
9 10 V
8 9 V
9 10 V
8 10 V
9 11 V
8 10 V
8 10 V
9 11 V
8 11 V
9 11 V
8 11 V
8 11 V
9 11 V
8 11 V
9 12 V
8 11 V
9 12 V
8 12 V
8 12 V
9 13 V
8 12 V
9 12 V
8 13 V
8 13 V
9 13 V
8 13 V
9 13 V
8 14 V
9 13 V
8 14 V
8 14 V
9 14 V
8 14 V
9 15 V
8 14 V
8 15 V
9 15 V
8 15 V
9 15 V
stroke
6348 3606 M
8 15 V
8 16 V
9 16 V
8 16 V
9 16 V
8 16 V
9 16 V
8 17 V
8 17 V
9 17 V
8 17 V
9 17 V
8 18 V
8 18 V
9 18 V
8 18 V
9 18 V
8 19 V
9 18 V
8 19 V
8 19 V
9 20 V
8 19 V
9 20 V
8 20 V
8 20 V
9 20 V
8 21 V
9 21 V
8 21 V
9 21 V
8 21 V
8 22 V
9 22 V
8 22 V
9 22 V
8 23 V
8 22 V
9 23 V
8 23 V
9 24 V
8 24 V
9 23 V
8 25 V
8 24 V
9 25 V
8 24 V
9 26 V
8 25 V
8 26 V
9 25 V
8 26 V
9 27 V
8 26 V
9 27 V
3 13 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2964 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2904 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
stroke
1972 2833 M
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
stroke
2847 2749 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
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8 -7 V
9 -8 V
8 -8 V
9 -8 V
stroke
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8 -9 V
8 -8 V
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8 -25 V
9 -27 V
8 -27 V
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8 -29 V
8 -29 V
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1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
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stroke
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/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
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8 -1 V
9 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2650 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -2 V
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8 -1 V
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8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
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9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
stroke
3722 2525 M
8 -1 V
9 -2 V
8 -1 V
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8 -1 V
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8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
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8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
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9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
4597 2351 M
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
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8 -2 V
8 -2 V
9 -2 V
8 -3 V
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8 -2 V
8 -3 V
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9 -3 V
8 -2 V
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8 -3 V
8 -2 V
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8 -3 V
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8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
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8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
stroke
5472 2073 M
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
stroke
6348 1498 M
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
9 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
8 -15 V
9 -14 V
8 -15 V
9 -15 V
8 -16 V
9 -15 V
8 -16 V
8 -16 V
9 -17 V
8 -16 V
9 -17 V
8 -18 V
8 -17 V
9 -18 V
8 -18 V
9 -19 V
8 -18 V
9 -19 V
8 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -21 V
8 -22 V
8 -22 V
9 -22 V
8 -22 V
9 -23 V
8 -24 V
9 -24 V
8 -24 V
8 -25 V
9 -26 V
8 -26 V
9 -27 V
8 -27 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 4363 M
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -7 V
8 -8 V
stroke
1096 3318 M
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
stroke
1972 2731 M
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
stroke
2847 2533 M
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2525 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
stroke
4597 2521 M
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
8 2 V
9 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 4 V
9 3 V
8 4 V
9 3 V
8 4 V
8 4 V
9 4 V
8 4 V
9 4 V
8 4 V
8 5 V
9 5 V
8 4 V
9 5 V
8 5 V
9 5 V
8 5 V
8 6 V
9 5 V
8 6 V
9 6 V
8 6 V
8 6 V
9 6 V
8 7 V
9 6 V
8 7 V
9 7 V
8 7 V
8 8 V
9 7 V
8 8 V
9 8 V
8 8 V
8 8 V
9 9 V
8 8 V
9 9 V
8 9 V
9 10 V
8 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 11 V
stroke
5472 2909 M
9 11 V
8 12 V
9 11 V
8 12 V
9 12 V
8 13 V
8 12 V
9 13 V
8 14 V
9 13 V
8 14 V
8 14 V
9 15 V
8 14 V
9 15 V
8 16 V
9 15 V
8 16 V
8 17 V
9 16 V
8 17 V
9 18 V
8 17 V
8 18 V
9 19 V
8 19 V
9 19 V
8 19 V
9 20 V
8 20 V
8 21 V
9 21 V
8 22 V
9 21 V
8 23 V
8 23 V
9 23 V
8 23 V
9 24 V
8 25 V
8 25 V
9 25 V
8 26 V
9 27 V
8 27 V
9 27 V
8 28 V
8 28 V
9 29 V
8 30 V
9 29 V
8 31 V
8 31 V
9 32 V
8 32 V
9 32 V
8 34 V
9 34 V
8 34 V
8 35 V
9 36 V
8 36 V
9 37 V
8 38 V
8 38 V
9 39 V
8 39 V
9 40 V
8 41 V
9 42 V
8 42 V
8 43 V
9 44 V
8 44 V
2 9 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2927 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2861 M
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
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stroke
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1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2927 M
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stroke
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stroke
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stroke
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stroke
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9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
stroke
5472 1752 M
9 -10 V
8 -10 V
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8 -10 V
9 -11 V
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9 -12 V
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8 -13 V
8 -13 V
9 -14 V
8 -14 V
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8 -15 V
8 -15 V
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8 -16 V
9 -16 V
8 -16 V
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8 -17 V
8 -18 V
9 -17 V
8 -19 V
9 -18 V
8 -19 V
8 -20 V
9 -20 V
8 -20 V
9 -21 V
8 -21 V
8 -22 V
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8 -23 V
9 -24 V
8 -25 V
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8 -26 V
8 -26 V
9 -28 V
8 -28 V
9 -29 V
8 -30 V
8 -31 V
9 -32 V
8 -33 V
9 -33 V
8 -36 V
9 -36 V
8 -37 V
8 -39 V
9 -40 V
8 -42 V
9 -43 V
8 -45 V
8 -46 V
9 -48 V
7 -43 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
238 2825 M
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
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8 -2 V
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8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
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stroke
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stroke
1972 2548 M
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stroke
2847 2522 M
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stroke
3722 2520 M
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stroke
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8 3 V
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9 3 V
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8 3 V
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stroke
5472 2693 M
9 3 V
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stroke
6348 3543 M
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8 24 V
9 24 V
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9 25 V
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9 25 V
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8 26 V
9 26 V
8 26 V
9 26 V
2 9 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3040 M
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stroke
1096 2992 M
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stroke
1972 2939 M
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stroke
2847 2881 M
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stroke
3722 2816 M
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stroke
4597 2742 M
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stroke
5472 2655 M
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8 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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9 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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stroke
6348 2551 M
8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
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8 -2 V
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1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 3040 M
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8 -1 V
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8 -1 V
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9 -1 V
8 0 V
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stroke
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stroke
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stroke
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stroke
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stroke
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8 -1 V
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stroke
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
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9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
stroke
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
8 0 V
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8 0 V
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8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
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stroke
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9 0 V
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8 0 V
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stroke
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stroke
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8 0 V
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stroke
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8 0 V
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stroke
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9 0 V
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8 0 V
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stroke
5472 2520 M
9 0 V
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atomic/examples/paw_examples/reference/O-dlog.ps0000644000077300007730000017057512341332535022570 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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1.000 UL
LT0
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(log deriv \(all elec\) - s: l=0) Rshow
LT0
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9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
stroke
6912 2731 M
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 4745 M
8 -23 V
9 -23 V
8 -23 V
9 -23 V
8 -23 V
8 -23 V
9 -23 V
8 -22 V
9 -22 V
8 -23 V
9 -22 V
8 -22 V
8 -21 V
9 -22 V
8 -22 V
9 -21 V
8 -21 V
8 -22 V
9 -21 V
8 -20 V
9 -21 V
8 -21 V
9 -20 V
8 -21 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -19 V
8 -20 V
9 -19 V
8 -20 V
9 -19 V
8 -19 V
9 -19 V
8 -19 V
8 -18 V
9 -19 V
8 -18 V
9 -18 V
8 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -15 V
8 -16 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -15 V
8 -14 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -11 V
stroke
1096 3036 M
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2527 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
stroke
2847 2563 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
stroke
3722 2522 M
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
9 4 V
8 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 5 V
8 5 V
9 5 V
8 5 V
9 5 V
8 5 V
9 6 V
8 6 V
8 6 V
9 6 V
8 6 V
9 7 V
8 6 V
8 7 V
9 7 V
8 7 V
9 8 V
8 7 V
9 8 V
8 8 V
8 8 V
9 9 V
8 8 V
9 9 V
8 9 V
8 9 V
9 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 10 V
9 11 V
8 11 V
9 12 V
8 12 V
8 11 V
9 13 V
8 12 V
9 13 V
8 13 V
9 13 V
8 13 V
8 14 V
9 14 V
8 14 V
9 14 V
8 15 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
8 16 V
9 17 V
8 17 V
9 17 V
8 18 V
9 18 V
8 18 V
8 18 V
9 19 V
8 19 V
stroke
4597 3320 M
9 20 V
8 19 V
8 20 V
9 21 V
8 20 V
9 21 V
8 22 V
9 22 V
8 22 V
8 22 V
9 23 V
8 23 V
9 23 V
8 24 V
8 24 V
9 24 V
8 25 V
9 25 V
8 26 V
9 26 V
8 26 V
8 27 V
9 27 V
8 27 V
9 28 V
8 28 V
8 28 V
9 29 V
8 30 V
9 29 V
8 30 V
9 31 V
8 31 V
8 31 V
9 32 V
8 32 V
9 32 V
8 33 V
8 34 V
9 33 V
8 35 V
9 34 V
8 35 V
9 36 V
8 36 V
8 36 V
9 37 V
8 37 V
9 37 V
8 39 V
6 28 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2907 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2824 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
stroke
1972 2703 M
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
stroke
2847 2471 M
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
8 -17 V
9 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -21 V
8 -21 V
8 -22 V
9 -23 V
8 -24 V
9 -25 V
8 -26 V
8 -27 V
9 -28 V
8 -29 V
9 -31 V
8 -32 V
9 -33 V
8 -36 V
8 -37 V
9 -38 V
8 -41 V
9 -43 V
8 -46 V
stroke
3722 1189 M
8 -48 V
9 -51 V
8 -54 V
9 -57 V
8 -61 V
9 -65 V
8 -70 V
8 -74 V
9 -80 V
8 -87 V
9 -93 V
8 -101 V
5 -68 V
445 4480 R
4 -39 V
9 -62 V
8 -58 V
9 -55 V
8 -52 V
9 -48 V
8 -46 V
8 -44 V
9 -42 V
8 -39 V
9 -38 V
8 -35 V
8 -34 V
9 -33 V
8 -31 V
9 -30 V
8 -28 V
9 -27 V
8 -27 V
8 -25 V
9 -24 V
8 -23 V
9 -23 V
8 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -15 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -10 V
8 -11 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -8 V
8 -9 V
8 -7 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
stroke
5026 3226 M
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
stroke
5902 2921 M
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
stroke
6777 2751 M
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2907 M
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2824 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
stroke
1972 2703 M
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
stroke
2847 2471 M
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
8 -17 V
9 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -21 V
8 -21 V
8 -22 V
9 -23 V
8 -24 V
9 -25 V
8 -26 V
8 -27 V
9 -28 V
8 -29 V
9 -31 V
8 -32 V
9 -33 V
8 -36 V
8 -37 V
9 -38 V
8 -41 V
9 -43 V
8 -46 V
stroke
3722 1189 M
8 -48 V
9 -51 V
8 -54 V
9 -57 V
8 -61 V
9 -65 V
8 -70 V
8 -74 V
9 -80 V
8 -87 V
9 -93 V
8 -101 V
5 -68 V
445 4480 R
4 -39 V
9 -62 V
8 -58 V
9 -55 V
8 -52 V
9 -49 V
8 -46 V
8 -43 V
9 -42 V
8 -39 V
9 -38 V
8 -35 V
8 -34 V
9 -33 V
8 -31 V
9 -30 V
8 -28 V
9 -28 V
8 -26 V
8 -25 V
9 -24 V
8 -23 V
9 -23 V
8 -21 V
8 -21 V
9 -20 V
8 -20 V
9 -18 V
8 -19 V
8 -17 V
9 -17 V
8 -17 V
9 -15 V
8 -16 V
9 -15 V
8 -14 V
8 -15 V
9 -13 V
8 -14 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
stroke
5026 3225 M
9 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
stroke
5902 2921 M
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
stroke
6777 2750 M
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
993 4760 M
2 -5 V
9 -23 V
8 -22 V
9 -22 V
8 -23 V
8 -22 V
9 -21 V
8 -22 V
9 -22 V
8 -21 V
9 -22 V
8 -21 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -21 V
8 -20 V
9 -21 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -20 V
9 -19 V
8 -20 V
9 -19 V
8 -20 V
8 -19 V
9 -19 V
8 -19 V
9 -18 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -18 V
8 -18 V
9 -17 V
8 -18 V
9 -17 V
8 -17 V
9 -17 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -15 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
9 -14 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
stroke
1845 3090 M
9 -10 V
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
stroke
2721 2539 M
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
stroke
3596 2520 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 2 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 2 V
8 3 V
9 4 V
8 3 V
9 4 V
8 3 V
9 4 V
8 5 V
8 4 V
9 4 V
8 5 V
9 5 V
8 6 V
8 5 V
9 6 V
8 6 V
9 6 V
8 6 V
9 7 V
8 7 V
8 8 V
9 7 V
8 8 V
9 9 V
8 8 V
8 9 V
9 10 V
8 9 V
9 10 V
8 11 V
9 10 V
8 12 V
8 11 V
9 12 V
8 13 V
9 12 V
8 14 V
8 13 V
9 14 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
8 17 V
9 18 V
8 18 V
9 19 V
8 19 V
8 20 V
9 21 V
8 21 V
9 21 V
8 22 V
9 23 V
8 24 V
8 24 V
9 25 V
8 25 V
9 26 V
8 27 V
stroke
4471 3300 M
8 28 V
9 28 V
8 29 V
9 30 V
8 30 V
8 32 V
9 32 V
8 32 V
9 34 V
8 34 V
9 36 V
8 36 V
8 36 V
9 38 V
8 39 V
9 39 V
8 41 V
8 41 V
9 42 V
8 43 V
9 44 V
8 45 V
9 46 V
8 47 V
8 48 V
9 48 V
8 50 V
9 51 V
8 52 V
8 53 V
9 54 V
8 54 V
9 56 V
8 57 V
8 55 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3038 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
stroke
1096 2989 M
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
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/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
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/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
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/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
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/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
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/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
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/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
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/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
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/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
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/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
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/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
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/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
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/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
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/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
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/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
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/PentW { stroke [] 0 setdash gsave
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%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
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	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
stroke
1972 2507 M
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
stroke
2847 2218 M
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -15 V
8 -14 V
stroke
3722 1433 M
8 -15 V
9 -15 V
8 -16 V
9 -15 V
8 -16 V
9 -17 V
8 -16 V
8 -17 V
9 -18 V
8 -17 V
9 -18 V
8 -19 V
8 -19 V
9 -19 V
8 -20 V
9 -20 V
8 -20 V
9 -21 V
8 -22 V
8 -22 V
9 -22 V
8 -23 V
9 -24 V
8 -24 V
8 -25 V
9 -26 V
8 -26 V
9 -27 V
8 -27 V
8 -28 V
9 -29 V
8 -30 V
9 -31 V
8 -31 V
9 -33 V
8 -33 V
8 -34 V
9 -36 V
8 -36 V
9 -38 V
8 -38 V
8 -40 V
9 -41 V
8 -43 V
9 -44 V
0 -2 V
5260 4760 M
2 -7 V
8 -25 V
9 -24 V
8 -23 V
9 -23 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -20 V
8 -20 V
9 -19 V
8 -20 V
8 -18 V
9 -19 V
8 -18 V
9 -17 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -11 V
8 -9 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
stroke
5733 3923 M
9 -9 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
stroke
6609 3373 M
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
238 3247 M
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
stroke
1096 2712 M
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
stroke
1972 2533 M
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
stroke
2847 2522 M
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
stroke
3722 2521 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
8 2 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 3 V
9 4 V
8 3 V
9 3 V
8 4 V
9 4 V
8 3 V
8 4 V
9 4 V
8 4 V
stroke
4597 2671 M
9 4 V
8 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 4 V
9 5 V
8 4 V
8 5 V
9 5 V
8 5 V
9 5 V
8 5 V
8 5 V
9 5 V
8 5 V
9 6 V
8 5 V
9 6 V
8 5 V
8 6 V
9 6 V
8 6 V
9 6 V
8 6 V
8 7 V
9 6 V
8 6 V
9 7 V
8 7 V
9 6 V
8 7 V
8 7 V
9 8 V
8 7 V
9 7 V
8 8 V
8 7 V
9 8 V
8 8 V
9 8 V
8 8 V
9 8 V
8 8 V
8 8 V
9 9 V
8 9 V
9 8 V
8 9 V
8 9 V
9 10 V
8 9 V
9 9 V
8 10 V
9 10 V
8 9 V
8 10 V
9 10 V
8 11 V
9 10 V
8 11 V
8 10 V
9 11 V
8 11 V
9 11 V
8 12 V
8 11 V
9 11 V
8 12 V
9 12 V
8 12 V
9 12 V
8 13 V
8 12 V
9 13 V
8 13 V
9 13 V
8 13 V
8 13 V
9 13 V
8 14 V
9 14 V
8 14 V
9 14 V
8 14 V
8 15 V
9 15 V
8 14 V
9 15 V
8 16 V
8 15 V
9 16 V
8 15 V
9 16 V
8 16 V
9 17 V
8 16 V
8 17 V
9 17 V
8 17 V
9 17 V
8 18 V
8 17 V
stroke
5472 3687 M
9 18 V
8 18 V
9 18 V
8 19 V
9 19 V
8 18 V
8 19 V
9 20 V
8 19 V
9 20 V
8 20 V
8 20 V
9 20 V
8 21 V
9 21 V
8 21 V
9 21 V
8 21 V
8 22 V
9 22 V
8 22 V
9 22 V
8 23 V
8 23 V
9 23 V
8 23 V
9 24 V
8 23 V
9 24 V
8 25 V
8 24 V
9 25 V
8 25 V
9 25 V
8 25 V
8 26 V
9 26 V
8 26 V
9 27 V
8 26 V
8 27 V
9 28 V
8 27 V
9 28 V
8 28 V
9 28 V
6 23 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2885 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2802 M
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
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stroke
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stroke
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8 -6 V
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3 -29 V
779 4480 R
0 -3 V
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stroke
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8 -5 V
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8 -5 V
8 -5 V
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stroke
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8 -5 V
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8 -3 V
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8 -3 V
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8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -3 V
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8 -2 V
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8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2885 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 0 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2802 M
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
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8 -1 V
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8 0 V
9 -1 V
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9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
stroke
1972 2690 M
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2518 M
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
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8 -2 V
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8 -2 V
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8 -3 V
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8 -4 V
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8 -3 V
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8 -3 V
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8 -4 V
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9 -4 V
8 -3 V
9 -4 V
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9 -4 V
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8 -4 V
9 -5 V
8 -4 V
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8 -4 V
8 -5 V
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8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
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8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
stroke
3722 2156 M
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
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8 -8 V
8 -7 V
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8 -8 V
9 -7 V
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8 -13 V
9 -12 V
8 -14 V
9 -13 V
8 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
9 -16 V
8 -16 V
8 -17 V
9 -16 V
8 -18 V
9 -18 V
8 -18 V
8 -18 V
9 -20 V
8 -19 V
9 -20 V
8 -21 V
9 -22 V
8 -22 V
8 -22 V
9 -23 V
8 -24 V
9 -25 V
8 -25 V
8 -27 V
9 -27 V
8 -28 V
9 -28 V
8 -30 V
9 -31 V
8 -32 V
8 -33 V
9 -34 V
8 -35 V
9 -37 V
8 -38 V
8 -40 V
9 -41 V
8 -42 V
9 -45 V
8 -46 V
8 -49 V
9 -50 V
8 -53 V
9 -56 V
8 -57 V
9 -61 V
4 -34 V
782 4480 R
5 -22 V
8 -37 V
stroke
5363 4701 M
8 -35 V
9 -34 V
8 -33 V
9 -32 V
8 -31 V
9 -30 V
8 -29 V
8 -28 V
9 -27 V
8 -26 V
9 -25 V
8 -25 V
8 -24 V
9 -23 V
8 -23 V
9 -22 V
8 -21 V
9 -21 V
8 -20 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -18 V
9 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -11 V
8 -12 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
stroke
6238 3377 M
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
286 4760 M
2 -6 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -17 V
9 -16 V
8 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
9 -15 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -16 V
8 -15 V
8 -15 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -15 V
8 -15 V
8 -14 V
9 -15 V
8 -14 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -14 V
9 -14 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
stroke
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stroke
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stroke
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2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
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238 3044 M
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stroke
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stroke
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stroke
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stroke
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
6348 2559 M
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
8 -1 V
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8 -1 V
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8 -2 V
9 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 3044 M
8 -1 V
9 0 V
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stroke
1096 2996 M
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1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
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stroke
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1.000 UL
LT6
238 2520 M
68 0 V
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%%Trailer
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atomic/examples/paw_examples/reference/S.out0000644000077300007730000001766612341332535022037 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:39: 6 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     S                                                                          

     atomic number is 16.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1151 r(mesh) =  99.72449 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -176.2179       -88.1090     -2397.5665
     2 0     2S 1( 2.00)       -15.4662        -7.7331      -210.4284
     2 1     2P 1( 6.00)       -11.5019        -5.7509      -156.4911
     3 0     3S 1( 2.00)        -1.2600        -0.6300       -17.1434
     3 1     3P 1( 4.00)        -0.5161        -0.2580        -7.0213

     eps = 3.9E-15  iter = 26

     Etot =    -795.831230 Ry,    -397.915615 Ha,  -10827.834546 eV

     Ekin =     794.794288 Ry,     397.397144 Ha,   10813.726234 eV
     Encl =   -1893.559443 Ry,    -946.779721 Ha,  -25763.186427 eV
     Eh   =     353.694870 Ry,     176.847435 Ha,    4812.263436 eV
     Exc  =     -50.760946 Ry,     -25.380473 Ha,    -690.637789 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0973   =    0.0127  r(max) =   0.0641
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4811   =    0.2753  r(max) =   0.3877
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4432   =    0.2455  r(max) =   0.3254
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.7003   =    3.3654  r(max) =   1.4225
     s(3P/3P) =  1.000000   =   2.0716   =    5.1752  r(max) =   1.6119

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.6000

      Computing core charge for nlcc: 

       r > 1.21 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   1.70


      Wfc   3S  rcut= 1.495  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.612  Estimated cut-off energy=    17.82 Ry


      Wfc   3S  rcut= 1.495  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.612  Estimated cut-off energy=    21.98 Ry


      Wfc   3P  rcut= 1.495  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.612  Estimated cut-off energy=    28.82 Ry


      Wfc   3P  rcut= 1.495  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.612  Estimated cut-off energy=    30.59 Ry

      The bmat matrix
     3.00194     2.91609     0.00000     0.00000
     2.63526     2.57330     0.00000     0.00000
     0.00000     0.00000     0.76897     0.79834
     0.00000     0.00000     0.76516     0.79627

      The bmat + epsilon qq matrix
     3.22331     2.83082     0.00000     0.00000
     2.83060     2.49773     0.00000     0.00000
     0.00000     0.00000     0.78778     0.78387
     0.00000     0.00000     0.78382     0.78187

      The qq matrix
    -0.17569    -0.15503     0.00000     0.00000
    -0.15503    -0.13739     0.00000     0.00000
     0.00000     0.00000    -0.03645    -0.03617
     0.00000     0.00000    -0.03617    -0.03599


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.1757
         2  0:  1  0 -0.1552
         2  0:  2  0 -0.1374
         3  1:  1  0  0.0000  0.0820
         3  1:  2  0  0.0000  0.0691
         3  1:  3  1 -0.0365  0.0000 -0.0437
         4  1:  1  0  0.0000  0.0808
         4  1:  2  0  0.0000  0.0682
         4  1:  3  1 -0.0362  0.0000 -0.0419
         4  1:  4  1 -0.0360  0.0000 -0.0402
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  13.37 Ry

     Estimated PAW energy =  -65.796183 Ryd

     The PAW screened D coefficients
     3.22331     2.83075     0.00000     0.00000
     2.83075     2.49773     0.00000     0.00000
     0.00000     0.00000     0.78778     0.78385
     0.00000     0.00000     0.78385     0.78188

     The PAW descreened D coefficients (US)
     2.03108     1.76792     0.00000     0.00000
     1.76792     1.54793     0.00000     0.00000
     0.00000     0.00000     0.62005     0.61401
     0.00000     0.00000     0.61401     0.61012

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     S                                                                          

     atomic number is 16.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1151 r(mesh) =  99.72449 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -176.2179       -88.1090     -2397.5665
     2 0     2S 1( 2.00)       -15.4662        -7.7331      -210.4284
     2 1     2P 1( 6.00)       -11.5019        -5.7509      -156.4911
     3 0     3S 1( 2.00)        -1.2600        -0.6300       -17.1434
     3 1     3P 1( 4.00)        -0.5161        -0.2580        -7.0213

     eps = 3.9E-15  iter = 26

     Etot =    -795.831230 Ry,    -397.915615 Ha,  -10827.834546 eV

     Ekin =     794.794288 Ry,     397.397144 Ha,   10813.726234 eV
     Encl =   -1893.559443 Ry,    -946.779721 Ha,  -25763.186427 eV
     Eh   =     353.694870 Ry,     176.847435 Ha,    4812.263436 eV
     Exc  =     -50.760946 Ry,     -25.380473 Ha,    -690.637789 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0973   =    0.0127  r(max) =   0.0641
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4811   =    0.2753  r(max) =   0.3877
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4432   =    0.2455  r(max) =   0.3254
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.7003   =    3.3654  r(max) =   1.4225
     s(3P/3P) =  1.000000   =   2.0716   =    5.1752  r(max) =   1.6119

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.64244
     Computing logarithmic derivative in   1.64244
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     S                                                                          

     atomic number is 16.00   valence charge is  6.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1151 r(mesh) =  99.72449 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.26002       -1.26002        0.00000
     2 1     3P   1( 4.00)       -0.51605       -0.51605       -0.00000

     eps = 1.7E-17  iter =  4

     Etot =    -795.831230 Ry,    -397.915615 Ha,  -10827.834546 eV
     Etotps =   -65.796199 Ry,     -32.898100 Ha,    -895.202814 eV

     Ekin =      26.131511 Ry,      13.065756 Ha,     355.537295 eV
     Encl =     -57.997243 Ry,     -28.998622 Ha,    -789.092626 eV
     Ehrt =      16.830485 Ry,       8.415243 Ha,     228.990399 eV
     Ecxc =     -50.760952 Ry,     -25.380476 Ha,    -690.637882 eV
     (Ecc =      -2.248953 Ry,      -1.124477 Ha,     -30.598564 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/P.out0000644000077300007730000001766612341332535022034 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:39: 3 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     P                                                                          

     atomic number is 15.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1147 r(mesh) = 101.18493 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -152.7160       -76.3580     -2077.8063
     2 0     2S 1( 2.00)       -12.7198        -6.3599      -173.0613
     2 1     2P 1( 6.00)        -9.1512        -4.5756      -124.5079
     3 0     3S 1( 2.00)        -1.0213        -0.5106       -13.8952
     3 1     3P 1( 3.00)        -0.4055        -0.2028        -5.5176

     eps = 2.2E-15  iter = 26

     Etot =    -682.095449 Ry,    -341.047724 Ha,   -9280.380544 eV

     Ekin =     681.146897 Ry,     340.573449 Ha,    9267.474844 eV
     Encl =   -1623.813634 Ry,    -811.906817 Ha,  -22093.108053 eV
     Eh   =     306.420217 Ry,     153.210108 Ha,    4169.059070 eV
     Exc  =     -45.848929 Ry,     -22.924465 Ha,    -623.806405 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1040   =    0.0145  r(max) =   0.0684
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5217   =    0.3244  r(max) =   0.4187
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4858   =    0.2963  r(max) =   0.3559
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.9015   =    4.2098  r(max) =   1.5753
     s(3P/3P) =  1.000000   =   2.3723   =    6.7831  r(max) =   1.8302

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.5500

      Computing core charge for nlcc: 

       r > 1.21 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   2.45


      Wfc   3S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.595  Estimated cut-off energy=    17.51 Ry


      Wfc   3S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.595  Estimated cut-off energy=    21.29 Ry


      Wfc   3P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.595  Estimated cut-off energy=    28.73 Ry


      Wfc   3P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.595  Estimated cut-off energy=    31.10 Ry

      The bmat matrix
     1.70607     1.91496     0.00000     0.00000
     1.74492     1.97324     0.00000     0.00000
     0.00000     0.00000     0.47714     0.61699
     0.00000     0.00000     0.59133     0.76925

      The bmat + epsilon qq matrix
     1.78701     1.83113     0.00000     0.00000
     1.83053     1.88416     0.00000     0.00000
     0.00000     0.00000     0.48245     0.59896
     0.00000     0.00000     0.59864     0.74450

      The qq matrix
    -0.07926    -0.08383     0.00000     0.00000
    -0.08383    -0.08908     0.00000     0.00000
     0.00000     0.00000    -0.01311    -0.01803
     0.00000     0.00000    -0.01803    -0.02474


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.0793
         2  0:  1  0 -0.0841
         2  0:  2  0 -0.0891
         3  1:  1  0  0.0000  0.0449
         3  1:  2  0  0.0000  0.0446
         3  1:  3  1 -0.0131  0.0000 -0.0268
         4  1:  1  0  0.0000  0.0558
         4  1:  2  0  0.0000  0.0554
         4  1:  3  1 -0.0183  0.0000 -0.0319
         4  1:  4  1 -0.0247  0.0000 -0.0380
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  13.65 Ry

     Estimated PAW energy =  -54.990734 Ryd

     The PAW screened D coefficients
     1.78701     1.83083     0.00000     0.00000
     1.83083     1.88416     0.00000     0.00000
     0.00000     0.00000     0.48245     0.59873
     0.00000     0.00000     0.59873     0.74451

     The PAW descreened D coefficients (US)
     1.29881     1.29436     0.00000     0.00000
     1.29436     1.29918     0.00000     0.00000
     0.00000     0.00000     0.46380     0.55186
     0.00000     0.00000     0.55186     0.66068

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     P                                                                          

     atomic number is 15.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1147 r(mesh) = 101.18493 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -152.7160       -76.3580     -2077.8063
     2 0     2S 1( 2.00)       -12.7198        -6.3599      -173.0613
     2 1     2P 1( 6.00)        -9.1512        -4.5756      -124.5079
     3 0     3S 1( 2.00)        -1.0213        -0.5106       -13.8952
     3 1     3P 1( 3.00)        -0.4055        -0.2028        -5.5176

     eps = 2.2E-15  iter = 26

     Etot =    -682.095449 Ry,    -341.047724 Ha,   -9280.380544 eV

     Ekin =     681.146897 Ry,     340.573449 Ha,    9267.474844 eV
     Encl =   -1623.813634 Ry,    -811.906817 Ha,  -22093.108053 eV
     Eh   =     306.420217 Ry,     153.210108 Ha,    4169.059070 eV
     Exc  =     -45.848929 Ry,     -22.924465 Ha,    -623.806405 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1040   =    0.0145  r(max) =   0.0684
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5217   =    0.3244  r(max) =   0.4187
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4858   =    0.2963  r(max) =   0.3559
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.9015   =    4.2098  r(max) =   1.5753
     s(3P/3P) =  1.000000   =   2.3723   =    6.7831  r(max) =   1.8302

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.84176
     Computing logarithmic derivative in   1.84176
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     P                                                                          

     atomic number is 15.00   valence charge is  5.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1147 r(mesh) = 101.18493 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.02128       -1.02128        0.00000
     2 1     3P   1( 3.00)       -0.40553       -0.40553       -0.00000

     eps = 1.5E-17  iter =  4

     Etot =    -682.095449 Ry,    -341.047724 Ha,   -9280.380544 eV
     Etotps =   -54.990741 Ry,     -27.495370 Ha,    -748.187078 eV

     Ekin =      17.043674 Ry,       8.521837 Ha,     231.890977 eV
     Encl =     -36.614617 Ry,     -18.307308 Ha,    -498.167196 eV
     Ehrt =      10.429135 Ry,       5.214568 Ha,     141.895600 eV
     Ecxc =     -45.848933 Ry,     -22.924467 Ha,    -623.806458 eV
     (Ecc =      -3.489237 Ry,      -1.744619 Ha,     -47.473487 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Na-2s2p.out0000644000077300007730000002404412341332535022743 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:52 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Na-2s2p                                                                    
     scalar relativistic calculation

     atomic number is 11.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1121 r(mesh) =  99.69392 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -75.9763       -37.9882     -1033.7103
     2 0     2S 1( 2.00)        -4.1713        -2.0856       -56.7528
     2 1     2P 1( 6.00)        -2.1074        -1.0537       -28.6726
     3 0     3S 1( 1.00)        -0.2017        -0.1008        -2.7440
     3 1     3P 1( 0.00)        -0.0546        -0.0273        -0.7432

     eps = 3.2E-15  iter = 24

     Etot =    -324.774532 Ry,    -162.387266 Ha,   -4418.782236 eV

     Ekin =     324.931375 Ry,     162.465688 Ha,    4420.916192 eV
     Encl =    -780.990201 Ry,    -390.495100 Ha,  -10625.912072 eV
     Eh   =     159.892685 Ry,      79.946343 Ha,    2175.450615 eV
     Exc  =     -28.608392 Ry,     -14.304196 Ha,    -389.236970 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1430   =    0.0276  r(max) =   0.0932
     s(1S/2S) = -0.000442
     s(1S/3S) = -0.000078
     s(2S/2S) =  1.000000   =   0.7854   =    0.7475  r(max) =   0.6078
     s(2S/3S) = -0.000036
     s(2P/2P) =  1.000000   =   0.8063   =    0.8497  r(max) =   0.5431
     s(2P/3P) = -0.000017
     s(3S/3S) =  1.000000   =   4.1247   =   20.1058  r(max) =   3.3271
     s(3P/3P) =  1.000000   =   6.3870   =   48.9163  r(max) =   4.9018

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.6500

      Computing core charge for PAW: 

       r > 0.22 : true rho core
       r < 0.22 : rho core = a sin(br)/r    a=  35.76  b=  11.63

      Integrated core pseudo-charge :   1.04


      Wfc   2S  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 2.287  Estimated cut-off energy=    11.10 Ry


      Wfc   3S  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 2.287  Estimated cut-off energy=     7.82 Ry


      Wfc   3S  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 2.287  Estimated cut-off energy=     8.18 Ry


      Wfc   2P  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 2.287  Estimated cut-off energy=    16.55 Ry


      Wfc   3P  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 2.287  Estimated cut-off energy=    12.99 Ry


      Wfc   3P  rcut= 2.018  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 2.287  Estimated cut-off energy=    13.37 Ry

      The bmat matrix
    -0.24457    -0.32572    -0.64472     0.00000     0.00000     0.00000
     0.19434     0.12595     0.24369     0.00000     0.00000     0.00000
     0.36606     0.24177     0.46843     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000    -0.35506    -0.07639    -0.32063
     0.00000     0.00000     0.00000     0.08038     0.01465     0.05908
     0.00000     0.00000     0.00000     0.35183     0.06471     0.26209

      The bmat + epsilon qq matrix
    -3.48892    -0.31327    -0.65518     0.00000     0.00000     0.00000
     0.45196     0.12644     0.24306     0.00000     0.00000     0.00000
     0.80245     0.24305     0.46689     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000    -2.10009    -0.07283    -0.38872
     0.00000     0.00000     0.00000     0.21773     0.01439     0.06384
     0.00000     0.00000     0.00000     0.83010     0.06384     0.27800

      The qq matrix
     0.77779    -0.06176    -0.10462     0.00000     0.00000     0.00000
    -0.06176    -0.00242    -0.00636     0.00000     0.00000     0.00000
    -0.10462    -0.00636    -0.01542     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.82805    -0.06518    -0.22694
     0.00000     0.00000     0.00000    -0.06518     0.00466     0.01586
     0.00000     0.00000     0.00000    -0.22694     0.01586     0.05302


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0  0.7778
         2  0:  1  0  0.1310
         2  0:  2  0 -0.0024
         3  0:  1  0  0.2366
         3  0:  2  0 -0.0064
         3  0:  3  0 -0.0154
         4  1:  1  0  0.0000 -0.5522
         4  1:  2  0  0.0000 -0.0693
         4  1:  3  0  0.0000 -0.1223
         4  1:  4  1  0.8281  0.0000  0.4586
         5  1:  1  0  0.0000 -0.0491
         5  1:  2  0  0.0000  0.0026
         5  1:  3  0  0.0000  0.0055
         5  1:  4  1  0.0764  0.0000  0.0326
         5  1:  5  1  0.0047  0.0000 -0.0018
         6  1:  1  0  0.0000 -0.1779
         6  1:  2  0  0.0000  0.0140
         6  1:  3  0  0.0000  0.0287
         6  1:  4  1  0.2793  0.0000  0.1125
         6  1:  5  1  0.0159  0.0000 -0.0090
         6  1:  6  1  0.0530  0.0000 -0.0425
     Required augmentation: PSQ

     Q pseudized with Bessel functions
     Expected ecutrho=      72.5874 due to l1=  1   l2=  1

     Estimated PAW energy = -109.156098 Ryd

     The PAW screened D coefficients
    -3.48885    -0.35200    -0.62078     0.00000     0.00000     0.00000
    -0.35200     0.12644     0.24306     0.00000     0.00000     0.00000
    -0.62078     0.24306     0.46689     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000    -2.10014    -0.08052    -0.23670
     0.00000     0.00000     0.00000    -0.08052     0.01439     0.06385
     0.00000     0.00000     0.00000    -0.23670     0.06385     0.27800

     The PAW descreened D coefficients (US)
    -0.24003     0.24778     0.45725     0.00000     0.00000     0.00000
     0.24778     0.13510     0.24354     0.00000     0.00000     0.00000
     0.45725     0.24354     0.43873     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.93301     0.22370     0.85253
     0.00000     0.00000     0.00000     0.22370     0.03497     0.13330
     0.00000     0.00000     0.00000     0.85253     0.13330     0.50724

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Na-2s2p                                                                    
     scalar relativistic calculation

     atomic number is 11.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1121 r(mesh) =  99.69392 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -75.9763       -37.9882     -1033.7103
     2 0     2S 1( 2.00)        -4.1713        -2.0856       -56.7528
     2 1     2P 1( 6.00)        -2.1074        -1.0537       -28.6726
     3 0     3S 1( 1.00)        -0.2017        -0.1008        -2.7440
     3 1     3P 1( 0.00)        -0.0546        -0.0273        -0.7432

     eps = 3.2E-15  iter = 24

     Etot =    -324.774532 Ry,    -162.387266 Ha,   -4418.782236 eV

     Ekin =     324.931375 Ry,     162.465688 Ha,    4420.916192 eV
     Encl =    -780.990201 Ry,    -390.495100 Ha,  -10625.912072 eV
     Eh   =     159.892685 Ry,      79.946343 Ha,    2175.450615 eV
     Exc  =     -28.608392 Ry,     -14.304196 Ha,    -389.236970 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1430   =    0.0276  r(max) =   0.0932
     s(1S/2S) = -0.000442
     s(1S/3S) = -0.000078
     s(2S/2S) =  1.000000   =   0.7854   =    0.7475  r(max) =   0.6078
     s(2S/3S) = -0.000036
     s(2P/2P) =  1.000000   =   0.8063   =    0.8497  r(max) =   0.5431
     s(2P/3P) = -0.000017
     s(3S/3S) =  1.000000   =   4.1247   =   20.1058  r(max) =   3.3271
     s(3P/3P) =  1.000000   =   6.3870   =   48.9163  r(max) =   4.9018

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.35932
     Computing logarithmic derivative in   2.35932
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Na-2s2p                                                                    
     scalar relativistic calculation

     atomic number is 11.00   valence charge is  9.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1121 r(mesh) =  99.69392 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -4.17125       -4.17125       -0.00001
     1 0     3S   1( 1.00)       -0.20168       -0.20168       -0.00000
     2 1     2P   1( 6.00)       -2.10740       -2.10739       -0.00001
     2 1     3P   1( 0.00)       -0.05463       -0.05463       -0.00000

     eps = 2.7E-16  iter =  4

     Etot =    -324.774532 Ry,    -162.387266 Ha,   -4418.782236 eV
     Etotps =  -109.156097 Ry,     -54.578049 Ha,   -1485.144231 eV

     Ekin =      99.305914 Ry,      49.652957 Ha,    1351.125667 eV
     Encl =    -258.732901 Ry,    -129.366451 Ha,   -3520.240149 eV
     Ehrt =      78.879292 Ry,      39.439646 Ha,    1073.207353 eV
     Ecxc =     -28.608402 Ry,     -14.304201 Ha,    -389.237103 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/P-dlog.ps0000644000077300007730000016517112341332535022565 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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9 -9 V
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9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -13 V
8 -12 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -14 V
8 -13 V
9 -14 V
8 -15 V
9 -14 V
8 -15 V
9 -15 V
8 -16 V
8 -15 V
9 -16 V
8 -17 V
stroke
4597 1253 M
9 -16 V
8 -17 V
8 -18 V
9 -17 V
8 -18 V
9 -19 V
8 -18 V
9 -20 V
8 -19 V
8 -20 V
9 -21 V
8 -21 V
9 -21 V
8 -22 V
8 -22 V
9 -23 V
8 -23 V
9 -24 V
8 -25 V
9 -25 V
8 -26 V
8 -26 V
9 -27 V
8 -28 V
9 -29 V
8 -29 V
8 -30 V
9 -31 V
8 -32 V
9 -32 V
8 -34 V
9 -34 V
8 -36 V
8 -36 V
9 -38 V
8 -39 V
9 -40 V
3 -17 V
6109 4760 M
3 -9 V
8 -25 V
9 -25 V
8 -24 V
9 -24 V
8 -23 V
9 -22 V
8 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -20 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -17 V
8 -16 V
9 -17 V
8 -16 V
9 -16 V
8 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -11 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
stroke
6651 3825 M
8 -8 V
8 -8 V
9 -9 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
755 4760 M
5 -13 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -21 V
8 -21 V
9 -21 V
8 -20 V
9 -21 V
8 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -19 V
9 -20 V
8 -19 V
9 -19 V
8 -19 V
9 -20 V
8 -18 V
8 -19 V
9 -19 V
8 -18 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -17 V
8 -17 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -17 V
9 -16 V
8 -17 V
9 -16 V
8 -17 V
9 -16 V
8 -16 V
8 -16 V
9 -16 V
8 -15 V
9 -16 V
8 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -16 V
8 -14 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -15 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -11 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -12 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
stroke
1610 3117 M
8 -10 V
9 -11 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
2485 2541 M
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
stroke
3360 2571 M
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
4235 2536 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 2 V
9 3 V
8 2 V
9 2 V
8 3 V
9 3 V
8 3 V
8 3 V
9 4 V
8 3 V
9 4 V
8 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 5 V
9 5 V
8 5 V
8 6 V
9 5 V
8 6 V
9 7 V
8 6 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
9 8 V
8 8 V
8 9 V
9 9 V
8 9 V
9 9 V
8 10 V
8 10 V
9 11 V
8 10 V
9 12 V
8 11 V
9 12 V
8 12 V
8 12 V
9 13 V
8 14 V
9 13 V
8 14 V
8 15 V
9 15 V
8 15 V
9 16 V
8 16 V
9 16 V
8 17 V
8 18 V
9 18 V
8 18 V
9 19 V
stroke
5111 3061 M
8 19 V
8 20 V
9 20 V
8 21 V
9 22 V
8 21 V
8 23 V
9 23 V
8 23 V
9 25 V
8 24 V
9 26 V
8 25 V
8 27 V
9 27 V
8 28 V
9 28 V
8 29 V
8 30 V
9 30 V
8 31 V
9 32 V
8 32 V
9 33 V
8 34 V
8 34 V
9 36 V
8 36 V
9 37 V
8 37 V
8 38 V
9 40 V
8 39 V
9 41 V
8 42 V
9 42 V
8 44 V
8 44 V
9 45 V
8 46 V
9 47 V
8 47 V
8 49 V
9 50 V
8 50 V
9 52 V
8 53 V
9 53 V
6 44 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2881 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
stroke
1096 2807 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2714 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
stroke
2847 2594 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2420 M
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
stroke
4597 2113 M
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -15 V
8 -14 V
9 -15 V
8 -15 V
9 -15 V
8 -16 V
8 -16 V
stroke
5472 1266 M
9 -16 V
8 -17 V
9 -17 V
8 -17 V
9 -18 V
8 -18 V
8 -18 V
9 -19 V
8 -19 V
9 -20 V
8 -20 V
8 -20 V
9 -21 V
8 -21 V
9 -22 V
8 -23 V
9 -23 V
8 -23 V
8 -24 V
9 -25 V
8 -25 V
9 -26 V
8 -27 V
8 -27 V
9 -28 V
8 -28 V
9 -30 V
8 -30 V
9 -31 V
8 -32 V
8 -33 V
9 -34 V
8 -35 V
9 -36 V
8 -37 V
8 -38 V
9 -40 V
8 -40 V
2 -8 V
6939 4760 M
6 -22 V
9 -27 V
8 -26 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2882 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2807 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2715 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
stroke
2847 2594 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2420 M
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
stroke
4597 2113 M
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -12 V
9 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
8 -14 V
9 -15 V
8 -15 V
9 -15 V
8 -16 V
8 -16 V
stroke
5472 1268 M
9 -16 V
8 -17 V
9 -16 V
8 -17 V
9 -18 V
8 -18 V
8 -18 V
9 -19 V
8 -19 V
9 -19 V
8 -20 V
8 -20 V
9 -21 V
8 -21 V
9 -22 V
8 -22 V
9 -23 V
8 -23 V
8 -24 V
9 -24 V
8 -25 V
9 -26 V
8 -26 V
8 -27 V
9 -28 V
8 -28 V
9 -29 V
8 -30 V
9 -31 V
8 -31 V
8 -33 V
9 -33 V
8 -35 V
9 -35 V
8 -37 V
8 -37 V
9 -39 V
8 -40 V
5 -21 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
885 4760 M
1 -3 V
8 -19 V
9 -20 V
8 -19 V
9 -20 V
8 -19 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -18 V
8 -19 V
9 -18 V
8 -18 V
9 -19 V
8 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -18 V
8 -18 V
9 -17 V
8 -18 V
8 -17 V
9 -17 V
8 -18 V
9 -17 V
8 -17 V
8 -16 V
9 -17 V
8 -17 V
9 -17 V
8 -16 V
9 -16 V
8 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -13 V
9 -14 V
8 -14 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -11 V
9 -11 V
8 -10 V
9 -10 V
8 -11 V
stroke
1736 3250 M
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
stroke
2611 2605 M
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
stroke
3486 2524 M
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
stroke
4362 2521 M
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 2 V
9 2 V
8 2 V
9 1 V
8 2 V
9 3 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
9 3 V
8 4 V
8 4 V
9 3 V
8 4 V
9 4 V
8 5 V
8 4 V
9 5 V
8 4 V
9 5 V
8 5 V
9 5 V
8 6 V
8 5 V
9 6 V
8 6 V
9 6 V
8 6 V
8 6 V
9 7 V
8 7 V
9 7 V
8 7 V
9 8 V
8 7 V
8 8 V
9 8 V
8 9 V
9 8 V
8 9 V
8 9 V
9 9 V
8 10 V
9 10 V
8 10 V
8 10 V
9 11 V
8 11 V
9 11 V
8 12 V
9 12 V
8 12 V
8 12 V
9 13 V
stroke
5237 2914 M
8 13 V
9 13 V
8 14 V
8 14 V
9 14 V
8 15 V
9 15 V
8 16 V
9 15 V
8 17 V
8 16 V
9 17 V
8 17 V
9 18 V
8 18 V
8 19 V
9 18 V
8 20 V
9 20 V
8 20 V
9 20 V
8 21 V
8 22 V
9 22 V
8 22 V
9 23 V
8 24 V
8 24 V
9 24 V
8 25 V
9 25 V
8 26 V
9 27 V
8 27 V
8 27 V
9 28 V
8 29 V
9 29 V
8 30 V
8 30 V
9 31 V
8 32 V
9 32 V
8 33 V
9 33 V
8 34 V
8 35 V
9 35 V
8 36 V
9 37 V
8 37 V
8 39 V
9 38 V
8 40 V
9 40 V
8 41 V
9 41 V
8 43 V
8 43 V
9 44 V
8 44 V
9 46 V
8 46 V
8 47 V
9 48 V
6 37 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2966 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
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1.000 UL
LT2
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(log deriv \(all elec\) - d: l=2) Rshow
LT2
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atomic/examples/paw_examples/reference/H.out0000644000077300007730000001315412341332535022010 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:48 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     Message from routine scf:
     errors in KS equations
     --------------------------- All-electron run ----------------------------

     H                                                                          

     atomic number is  1.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 929 r(mesh) =  99.48432 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)        -0.4772        -0.2386        -6.4927
     2 1     2P 1( 0.00)        -0.0000        -0.0000        -0.0000

     eps = 7.0E-15  iter = 31

     Etot =      -0.917872 Ry,      -0.458936 Ha,     -12.488290 eV

     Ekin =       0.894487 Ry,       0.447244 Ha,      12.170117 eV
     Encl =      -1.889245 Ry,      -0.944623 Ha,     -25.704487 eV
     Eh   =       0.579617 Ry,       0.289809 Ha,       7.886092 eV
     Exc  =      -0.502732 Ry,      -0.251366 Ha,      -6.840012 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   1.6358   =    3.6635  r(max) =   1.0253
     s(2P/2P) =  1.000000   =  15.5402   =  498.0518  r(max) =   6.1257

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=1, matching radius rcloc =   0.7500

      Computing core charge for PAW: 
      Integrated core pseudo-charge :   0.00


      Wfc   1S  rcut= 0.905  Using Troullier-Martins method 
      Wfc-us  1S rcutus= 1.000  Estimated cut-off energy=    44.32 Ry


      Wfc   1S  rcut= 0.905  Using Troullier-Martins method 
      Wfc-us  1S rcutus= 1.000  Estimated cut-off energy=    45.66 Ry

      The bmat matrix
    -0.05621    -0.06153
    -0.05631    -0.06157

      The bmat + epsilon qq matrix
    -0.06061    -0.06104
    -0.06104    -0.06103

      The qq matrix
     0.00922     0.00991
     0.00991     0.01062


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0  0.0092
         2  0:  1  0  0.0099
         2  0:  2  0  0.0106
     Required augmentation: PSQ

     Q pseudized with Bessel functions
     Expected ecutrho=     220.9150 due to l1=  0   l2=  0

     Estimated PAW energy =   -0.917872 Ryd

     The PAW screened D coefficients
    -0.06062    -0.06104
    -0.06104    -0.06103

     The PAW descreened D coefficients (US)
    -0.01010    -0.00715
    -0.00715    -0.00362

     ------------------- End of pseudopotential generation -------------------

     Message from routine scf:
     errors in KS equations
     --------------------------- All-electron run ----------------------------

     H                                                                          

     atomic number is  1.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 929 r(mesh) =  99.48432 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 1.00)        -0.4772        -0.2386        -6.4927
     2 1     2P 1( 0.00)        -0.0000        -0.0000        -0.0000

     eps = 7.0E-15  iter = 31

     Etot =      -0.917872 Ry,      -0.458936 Ha,     -12.488290 eV

     Ekin =       0.894487 Ry,       0.447244 Ha,      12.170117 eV
     Encl =      -1.889245 Ry,      -0.944623 Ha,     -25.704487 eV
     Eh   =       0.579617 Ry,       0.289809 Ha,       7.886092 eV
     Exc  =      -0.502732 Ry,      -0.251366 Ha,      -6.840012 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   1.6358   =    3.6635  r(max) =   1.0253
     s(2P/2P) =  1.000000   =  15.5402   =  498.0518  r(max) =   6.1257

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.04474
     Computing logarithmic derivative in   1.04474
     Computing the partial wave expansion 
       no projector for channel:   1

     ---------------------- Testing the pseudopotential ----------------------

     H                                                                          

     atomic number is  1.00   valence charge is  1.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh = 929 r(mesh) =  99.48432 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     1S   1( 1.00)       -0.47720       -0.47720        0.00000
     2 1     2P   1( 0.00)       -0.00000       -0.00000       -0.00000

     eps = 3.1E-19  iter =  1

     Etot =      -0.917872 Ry,      -0.458936 Ha,     -12.488290 eV
     Etotps =    -0.917872 Ry,      -0.458936 Ha,     -12.488290 eV

     Ekin =       0.894488 Ry,       0.447244 Ha,      12.170127 eV
     Encl =      -1.889246 Ry,      -0.944623 Ha,     -25.704497 eV
     Ehrt =       0.579617 Ry,       0.289809 Ha,       7.886092 eV
     Ecxc =      -0.502732 Ry,      -0.251366 Ha,      -6.840012 eV

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Ge-dlog.ps0000644000077300007730000016721712341332535022724 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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  /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def } def
/DL { Color {setrgbcolor Solid {pop []} if 0 setdash }
 {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse } def
/BL { stroke userlinewidth 2 mul setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/AL { stroke userlinewidth 2 div setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/UL { dup gnulinewidth mul /userlinewidth exch def
      dup 1 lt {pop 1} if 10 mul /udl exch def } def
/PL { stroke userlinewidth setlinewidth
      Rounded { 1 setlinejoin 1 setlinecap } if } def
/LTw { PL [] 1 setgray } def
/LTb { BL [] 0 0 0 DL } def
/LTa { AL [1 udl mul 2 udl mul] 0 setdash 0 0 0 setrgbcolor } def
/LT0 { PL [] 1 0 0 DL } def
/LT1 { PL [4 dl 2 dl] 0 1 0 DL } def
/LT2 { PL [2 dl 3 dl] 0 0 1 DL } def
/LT3 { PL [1 dl 1.5 dl] 1 0 1 DL } def
/LT4 { PL [5 dl 2 dl 1 dl 2 dl] 0 1 1 DL } def
/LT5 { PL [4 dl 3 dl 1 dl 3 dl] 1 1 0 DL } def
/LT6 { PL [2 dl 2 dl 2 dl 4 dl] 0 0 0 DL } def
/LT7 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 1 0.3 0 DL } def
/LT8 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 0.5 0.5 0.5 DL } def
/Pnt { stroke [] 0 setdash
   gsave 1 setlinecap M 0 0 V stroke grestore } def
/Dia { stroke [] 0 setdash 2 copy vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke
  Pnt } def
/Pls { stroke [] 0 setdash vpt sub M 0 vpt2 V
  currentpoint stroke M
  hpt neg vpt neg R hpt2 0 V stroke
  } def
/Box { stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke
  Pnt } def
/Crs { stroke [] 0 setdash exch hpt sub exch vpt add M
  hpt2 vpt2 neg V currentpoint stroke M
  hpt2 neg 0 R hpt2 vpt2 V stroke } def
/TriU { stroke [] 0 setdash 2 copy vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke
  Pnt  } def
/Star { 2 copy Pls Crs } def
/BoxF { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V  hpt2 0 V  0 vpt2 V
  hpt2 neg 0 V  closepath fill } def
/TriUF { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath fill } def
/TriD { stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke
  Pnt  } def
/TriDF { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath fill} def
/DiaF { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath fill } def
/Pent { stroke [] 0 setdash 2 copy gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore Pnt } def
/PentF { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath fill grestore } def
/Circle { stroke [] 0 setdash 2 copy
  hpt 0 360 arc stroke Pnt } def
/CircleF { stroke [] 0 setdash hpt 0 360 arc fill } def
/C0 { BL [] 0 setdash 2 copy moveto vpt 90 450  arc } bind def
/C1 { BL [] 0 setdash 2 copy        moveto
       2 copy  vpt 0 90 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C2 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C3 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C4 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C5 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 90 arc
       2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc } bind def
/C6 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 90 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C7 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 0 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C8 { BL [] 0 setdash 2 copy moveto
      2 copy vpt 270 360 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C9 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 270 450 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C10 { BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
       2 copy moveto
       2 copy vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C11 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
       2 copy moveto
       2 copy  vpt 270 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C12 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C13 { BL [] 0 setdash  2 copy moveto
       2 copy  vpt 0 90 arc closepath fill
       2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C14 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 360 arc closepath fill
               vpt 0 360 arc } bind def
/C15 { BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/Rec   { newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
       neg 0 rlineto closepath } bind def
/Square { dup Rec } bind def
/Bsquare { vpt sub exch vpt sub exch vpt2 Square } bind def
/S0 { BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare } bind def
/S1 { BL [] 0 setdash 2 copy vpt Square fill Bsquare } bind def
/S2 { BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S3 { BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare } bind def
/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
       exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
       Bsquare } bind def
/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
       Bsquare } bind def
/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
       Bsquare } bind def
/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy vpt Square fill Bsquare } bind def
/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
/D0 { gsave translate 45 rotate 0 0 S0 stroke grestore } bind def
/D1 { gsave translate 45 rotate 0 0 S1 stroke grestore } bind def
/D2 { gsave translate 45 rotate 0 0 S2 stroke grestore } bind def
/D3 { gsave translate 45 rotate 0 0 S3 stroke grestore } bind def
/D4 { gsave translate 45 rotate 0 0 S4 stroke grestore } bind def
/D5 { gsave translate 45 rotate 0 0 S5 stroke grestore } bind def
/D6 { gsave translate 45 rotate 0 0 S6 stroke grestore } bind def
/D7 { gsave translate 45 rotate 0 0 S7 stroke grestore } bind def
/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
/D9 { gsave translate 45 rotate 0 0 S9 stroke grestore } bind def
/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
/D11 { gsave translate 45 rotate 0 0 S11 stroke grestore } bind def
/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
/D13 { gsave translate 45 rotate 0 0 S13 stroke grestore } bind def
/D14 { gsave translate 45 rotate 0 0 S14 stroke grestore } bind def
/D15 { gsave translate 45 rotate 0 0 S15 stroke grestore } bind def
/DiaE { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke } def
/BoxE { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke } def
/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke } def
/TriDE { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke } def
/PentE { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V Opaque stroke } def
/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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newpath
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LTb
238 280 M
0 63 V
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LTb
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stroke
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9 -48 V
8 -45 V
8 -43 V
9 -42 V
8 -39 V
9 -38 V
8 -36 V
9 -35 V
8 -33 V
8 -32 V
9 -30 V
8 -30 V
9 -28 V
8 -27 V
8 -26 V
9 -26 V
8 -24 V
9 -24 V
8 -23 V
9 -22 V
8 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -7 V
stroke
5127 3407 M
9 -8 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
stroke
6003 2967 M
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
stroke
6878 2756 M
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2867 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2780 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
stroke
1972 2656 M
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
stroke
2847 2438 M
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
8 -15 V
9 -16 V
8 -17 V
9 -16 V
8 -18 V
stroke
3722 1695 M
8 -18 V
9 -18 V
8 -19 V
9 -20 V
8 -20 V
9 -21 V
8 -21 V
8 -23 V
9 -23 V
8 -24 V
9 -25 V
8 -25 V
8 -27 V
9 -28 V
8 -28 V
9 -30 V
8 -31 V
9 -33 V
8 -34 V
8 -35 V
9 -37 V
8 -38 V
9 -40 V
8 -42 V
8 -45 V
9 -46 V
8 -49 V
9 -51 V
8 -55 V
8 -57 V
9 -61 V
8 -64 V
9 -68 V
8 -72 V
9 -78 V
8 -82 V
3 -27 V
545 4480 R
7 -46 V
9 -53 V
8 -50 V
9 -48 V
8 -46 V
8 -43 V
9 -41 V
8 -40 V
9 -38 V
8 -36 V
9 -34 V
8 -34 V
8 -31 V
9 -31 V
8 -29 V
9 -29 V
8 -27 V
8 -26 V
9 -26 V
8 -24 V
9 -24 V
8 -23 V
9 -22 V
8 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -19 V
8 -18 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -15 V
8 -14 V
9 -15 V
8 -13 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -11 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -8 V
stroke
5127 3406 M
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
stroke
6003 2963 M
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
stroke
6878 2746 M
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
1493 4760 M
7 -30 V
9 -35 V
8 -34 V
9 -34 V
8 -34 V
8 -33 V
9 -33 V
8 -33 V
9 -32 V
8 -32 V
8 -32 V
9 -31 V
8 -31 V
9 -31 V
8 -31 V
9 -30 V
8 -30 V
8 -29 V
9 -30 V
8 -29 V
9 -28 V
8 -29 V
8 -28 V
9 -27 V
8 -28 V
9 -27 V
8 -27 V
9 -27 V
8 -26 V
8 -26 V
9 -25 V
8 -26 V
9 -25 V
8 -25 V
8 -24 V
9 -25 V
8 -23 V
9 -24 V
8 -23 V
9 -24 V
8 -22 V
8 -23 V
9 -22 V
8 -22 V
9 -22 V
8 -21 V
8 -21 V
9 -21 V
8 -20 V
9 -21 V
8 -20 V
9 -19 V
8 -20 V
8 -19 V
9 -19 V
8 -18 V
9 -19 V
8 -18 V
8 -18 V
9 -17 V
8 -18 V
9 -17 V
8 -16 V
9 -17 V
8 -16 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -14 V
8 -13 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -12 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
stroke
2350 2691 M
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 1 V
8 2 V
9 1 V
8 2 V
9 1 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 3 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 2 V
9 2 V
stroke
3226 2603 M
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 1 V
8 2 V
9 2 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
8 1 V
9 2 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
stroke
4101 2578 M
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 2 V
9 1 V
8 2 V
9 1 V
8 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 3 V
8 4 V
9 4 V
8 4 V
9 5 V
8 5 V
8 5 V
9 5 V
8 6 V
9 6 V
8 6 V
9 6 V
8 7 V
8 7 V
9 8 V
8 7 V
9 8 V
8 9 V
8 9 V
9 9 V
8 9 V
9 10 V
8 10 V
9 11 V
8 11 V
8 11 V
9 12 V
8 12 V
9 12 V
8 13 V
8 14 V
9 14 V
8 14 V
9 15 V
8 15 V
9 15 V
8 17 V
8 16 V
9 17 V
8 18 V
9 18 V
8 18 V
8 19 V
9 20 V
8 20 V
9 21 V
8 21 V
9 22 V
8 22 V
stroke
4976 3119 M
8 23 V
9 24 V
8 24 V
9 24 V
8 26 V
8 26 V
9 26 V
8 27 V
9 28 V
8 28 V
9 29 V
8 30 V
8 31 V
9 31 V
8 32 V
9 32 V
8 33 V
8 34 V
9 35 V
8 35 V
9 36 V
8 37 V
8 38 V
9 38 V
8 39 V
9 40 V
8 41 V
9 42 V
8 42 V
8 44 V
9 44 V
8 45 V
9 45 V
8 47 V
8 48 V
9 48 V
8 49 V
9 51 V
8 51 V
9 52 V
8 53 V
8 54 V
9 55 V
3 24 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2909 M
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2836 M
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2745 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2619 M
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
stroke
3722 2409 M
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -10 V
8 -9 V
9 -9 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -11 V
8 -10 V
stroke
4597 1850 M
9 -11 V
8 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -13 V
8 -13 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -16 V
8 -15 V
9 -16 V
8 -17 V
9 -17 V
8 -17 V
8 -18 V
9 -18 V
8 -19 V
9 -19 V
8 -20 V
8 -21 V
9 -21 V
8 -22 V
9 -22 V
8 -23 V
9 -24 V
8 -25 V
8 -25 V
9 -26 V
8 -27 V
9 -29 V
8 -29 V
8 -30 V
9 -31 V
8 -33 V
9 -33 V
8 -35 V
9 -37 V
8 -38 V
8 -39 V
9 -41 V
8 -43 V
9 -45 V
8 -47 V
8 -49 V
9 -52 V
8 -54 V
9 -56 V
8 -60 V
9 -63 V
8 -66 V
5 -41 V
663 4480 R
5 -28 V
9 -46 V
8 -44 V
8 -42 V
9 -40 V
8 -39 V
9 -37 V
8 -36 V
8 -34 V
9 -33 V
8 -32 V
9 -31 V
8 -29 V
9 -29 V
8 -28 V
8 -26 V
9 -26 V
8 -25 V
9 -24 V
8 -24 V
8 -23 V
9 -22 V
8 -21 V
9 -21 V
8 -20 V
9 -20 V
8 -19 V
8 -19 V
9 -18 V
8 -18 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
stroke
6120 3688 M
9 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2909 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2837 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2745 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2620 M
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
stroke
3722 2410 M
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
stroke
4597 1850 M
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -17 V
8 -18 V
9 -19 V
8 -18 V
9 -20 V
8 -20 V
8 -20 V
9 -21 V
8 -22 V
9 -22 V
8 -23 V
9 -24 V
8 -25 V
8 -25 V
9 -27 V
8 -27 V
9 -28 V
8 -29 V
8 -30 V
9 -31 V
8 -33 V
9 -34 V
8 -35 V
9 -36 V
8 -38 V
8 -40 V
9 -41 V
8 -43 V
9 -45 V
8 -47 V
8 -49 V
9 -51 V
8 -54 V
9 -57 V
8 -60 V
9 -62 V
8 -67 V
5 -41 V
662 4480 R
6 -35 V
9 -46 V
8 -43 V
8 -42 V
9 -40 V
8 -39 V
9 -37 V
8 -36 V
8 -34 V
9 -33 V
8 -32 V
9 -30 V
8 -30 V
9 -28 V
8 -28 V
8 -27 V
9 -26 V
8 -25 V
9 -24 V
8 -23 V
8 -23 V
9 -22 V
8 -22 V
9 -20 V
8 -21 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -18 V
9 -17 V
8 -16 V
8 -17 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -13 V
9 -14 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
stroke
6120 3683 M
9 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
1542 4760 M
0 -2 V
9 -28 V
8 -28 V
9 -28 V
8 -28 V
8 -27 V
9 -28 V
8 -27 V
9 -27 V
8 -26 V
9 -27 V
8 -26 V
8 -26 V
9 -26 V
8 -26 V
9 -25 V
8 -26 V
8 -25 V
9 -25 V
8 -24 V
9 -25 V
8 -24 V
9 -24 V
8 -24 V
8 -24 V
9 -23 V
8 -23 V
9 -23 V
8 -23 V
8 -23 V
9 -22 V
8 -23 V
9 -22 V
8 -21 V
9 -22 V
8 -22 V
8 -21 V
9 -21 V
8 -21 V
9 -20 V
8 -21 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -19 V
9 -20 V
8 -19 V
8 -19 V
9 -18 V
8 -19 V
9 -18 V
8 -19 V
8 -18 V
9 -17 V
8 -18 V
9 -17 V
8 -18 V
9 -17 V
8 -16 V
8 -17 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
8 -14 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
stroke
2392 2883 M
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 1 V
8 0 V
9 1 V
stroke
3268 2528 M
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
stroke
4143 2555 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 1 V
9 2 V
8 2 V
9 3 V
8 2 V
9 3 V
8 2 V
8 3 V
9 3 V
8 3 V
9 4 V
8 4 V
8 3 V
9 5 V
8 4 V
9 4 V
8 5 V
9 5 V
8 5 V
8 6 V
9 6 V
8 6 V
9 6 V
8 7 V
8 6 V
9 8 V
8 7 V
9 8 V
8 8 V
9 8 V
8 9 V
8 9 V
9 9 V
8 10 V
9 10 V
8 11 V
8 10 V
9 11 V
8 12 V
9 12 V
8 12 V
9 13 V
8 13 V
8 14 V
9 14 V
8 14 V
9 15 V
8 16 V
stroke
5018 2885 M
8 15 V
9 17 V
8 17 V
9 17 V
8 18 V
9 18 V
8 19 V
8 19 V
9 20 V
8 20 V
9 21 V
8 22 V
8 22 V
9 23 V
8 23 V
9 24 V
8 24 V
8 26 V
9 25 V
8 27 V
9 27 V
8 28 V
9 28 V
8 29 V
8 30 V
9 30 V
8 31 V
9 32 V
8 33 V
8 33 V
9 34 V
8 35 V
9 36 V
8 36 V
9 38 V
8 38 V
8 38 V
9 40 V
8 41 V
9 41 V
8 42 V
8 43 V
9 44 V
8 45 V
9 46 V
8 47 V
9 47 V
8 49 V
8 50 V
9 50 V
8 52 V
9 52 V
8 53 V
8 55 V
9 55 V
7 50 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2984 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2928 M
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2864 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
stroke
2847 2787 M
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
stroke
3722 2687 M
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
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8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
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8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
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8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
4597 2532 M
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
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9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -10 V
stroke
5472 2075 M
9 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
8 -15 V
9 -16 V
8 -16 V
9 -17 V
8 -18 V
9 -18 V
8 -19 V
8 -20 V
9 -21 V
8 -22 V
9 -23 V
8 -24 V
8 -25 V
9 -27 V
8 -28 V
9 -29 V
8 -31 V
9 -33 V
8 -34 V
8 -37 V
9 -39 V
8 -41 V
9 -44 V
8 -48 V
8 -50 V
9 -55 V
8 -58 V
9 -63 V
8 -69 V
8 -75 V
9 -81 V
8 -89 V
9 -99 V
8 -109 V
9 -121 V
8 -136 V
0 -7 V
292 4480 R
3 -30 V
8 -109 V
8 -98 V
9 -90 V
8 -81 V
9 -75 V
8 -69 V
8 -63 V
9 -59 V
8 -54 V
9 -51 V
8 -47 V
9 -44 V
8 -42 V
8 -39 V
9 -37 V
8 -34 V
9 -33 V
8 -31 V
8 -30 V
9 -27 V
8 -27 V
9 -25 V
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stroke
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1.000 UL
LT2
LTb
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(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
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238 2960 M
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
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stroke
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8 -242 V
9 -473 V
7 -1125 V
25 4480 R
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8 -11 V
stroke
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8 -1 V
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stroke
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stroke
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8 -1 V
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8 -2 V
8 -1 V
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8 -1 V
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8 -1 V
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8 -2 V
9 -1 V
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9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
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stroke
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8 -3 V
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8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
stroke
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8 -2 V
9 -3 V
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8 -3 V
8 -3 V
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8 -4 V
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8 -3 V
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8 -3 V
8 -4 V
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8 -4 V
8 -4 V
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8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
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8 -6 V
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8 -5 V
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8 -6 V
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8 -7 V
9 -6 V
8 -6 V
8 -7 V
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8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
stroke
6356 1807 M
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -11 V
9 -11 V
8 -10 V
8 -12 V
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9 -12 V
8 -12 V
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8 -12 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -14 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
9 -16 V
8 -16 V
8 -16 V
9 -17 V
8 -17 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -19 V
9 -20 V
8 -20 V
9 -21 V
8 -21 V
8 -22 V
9 -23 V
8 -23 V
9 -23 V
8 -25 V
8 -25 V
9 -26 V
8 -26 V
9 -28 V
8 -28 V
9 -29 V
8 -31 V
8 -31 V
9 -32 V
8 -33 V
9 -34 V
8 -36 V
8 -37 V
9 -38 V
8 -39 V
9 -42 V
8 -42 V
9 -44 V
8 -47 V
8 -48 V
9 -50 V
8 -52 V
3 -19 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
8 0 V
9 0 V
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9 0 V
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9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
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stroke
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9 0 V
8 0 V
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8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
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8 0 V
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8 0 V
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9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
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stroke
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8 0 V
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9 0 V
8 0 V
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8 0 V
8 0 V
9 0 V
8 0 V
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stroke
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8 0 V
9 0 V
8 0 V
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8 0 V
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9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
stroke
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9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
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8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
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%%Trailer
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atomic/examples/paw_examples/reference/Li.out0000644000077300007730000001365112341332535022167 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:51 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Li                                                                         

     atomic number is  3.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -3.8109        -1.9055       -51.8501
     2 0     2S 1( 1.00)        -0.2112        -0.1056        -2.8740
     2 1     2P 1( 0.00)        -0.0801        -0.0401        -1.0902

     eps = 5.0E-15  iter = 23

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV

     Ekin =      14.803738 Ry,       7.401869 Ha,     201.415098 eV
     Encl =     -34.196397 Ry,     -17.098198 Ha,    -465.265641 eV
     Eh   =       8.063383 Ry,       4.031692 Ha,     109.707908 eV
     Exc  =      -3.573612 Ry,      -1.786806 Ha,     -48.621461 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.5820   =    0.4658  r(max) =   0.3593
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   3.9075   =   18.2033  r(max) =   3.1233
     s(2P/2P) =  1.000000   =   5.0406   =   31.4559  r(max) =   3.8148

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=1, matching radius rcloc =   2.0000

      Computing core charge for nlcc: 

       r > 1.80 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.36


      Wfc   2S  rcut= 1.494  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 2.068  Estimated cut-off energy=     9.50 Ry


      Wfc   2S  rcut= 1.494  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 2.068  Estimated cut-off energy=    11.39 Ry

      The bmat matrix
     0.09868     0.29329
     0.29186     0.90142

      The bmat + epsilon qq matrix
     0.09794     0.29237
     0.29205     0.86838

      The qq matrix
     0.00349    -0.00088
    -0.00088    -0.03147


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0  0.0035
         2  0:  1  0 -0.0011
         2  0:  2  0 -0.0315
     Required augmentation: PSQ

     Q pseudized with Bessel functions
     Expected ecutrho=      42.9849 due to l1=  0   l2=  0

     Estimated PAW energy =   -3.699065 Ryd

     The PAW screened D coefficients
     0.09794     0.29210
     0.29210     0.86837

     The PAW descreened D coefficients (US)
     0.15840     0.38827
     0.38827     0.95555

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Li                                                                         

     atomic number is  3.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -3.8109        -1.9055       -51.8501
     2 0     2S 1( 1.00)        -0.2112        -0.1056        -2.8740
     2 1     2P 1( 0.00)        -0.0801        -0.0401        -1.0902

     eps = 5.0E-15  iter = 23

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV

     Ekin =      14.803738 Ry,       7.401869 Ha,     201.415098 eV
     Encl =     -34.196397 Ry,     -17.098198 Ha,    -465.265641 eV
     Eh   =       8.063383 Ry,       4.031692 Ha,     109.707908 eV
     Exc  =      -3.573612 Ry,      -1.786806 Ha,     -48.621461 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.5820   =    0.4658  r(max) =   0.3593
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   3.9075   =   18.2033  r(max) =   3.1233
     s(2P/2P) =  1.000000   =   5.0406   =   31.4559  r(max) =   3.8148

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.44772
     Computing logarithmic derivative in   2.44772
     Computing the partial wave expansion 
       no projector for channel:   1

     ---------------------- Testing the pseudopotential ----------------------

     Li                                                                         

     atomic number is  3.00   valence charge is  1.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1017 r(mesh) =  99.62247 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 1.00)       -0.21124       -0.21124        0.00000

     eps = 1.9E-25  iter =  1

     Etot =     -14.902887 Ry,      -7.451444 Ha,    -202.764095 eV
     Etotps =    -3.699065 Ry,      -1.849532 Ha,     -50.328336 eV

     Ekin =       0.464746 Ry,       0.232373 Ha,       6.323187 eV
     Encl =      -0.822483 Ry,      -0.411242 Ha,     -11.190452 eV
     Ehrt =       0.232284 Ry,       0.116142 Ha,       3.160390 eV
     Ecxc =      -3.573612 Ry,      -1.786806 Ha,     -48.621461 eV
     (Ecc =      -0.202349 Ry,      -0.101175 Ha,      -2.753101 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/F.out0000644000077300007730000003365612341332535022017 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:41 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     F                                                                          

     atomic number is  9.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1105 r(mesh) =  99.76081 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -48.7034       -24.3517      -662.6435
     2 0     2S 1( 2.00)        -2.1917        -1.0959       -29.8198
     2 1     2P 1( 5.00)        -0.8174        -0.4087       -11.1215

     eps = 2.9E-15  iter = 35

     Etot =    -199.302123 Ry,     -99.651061 Ha,   -2711.643281 eV

     Ekin =     198.789676 Ry,      99.394838 Ha,    2704.671090 eV
     Encl =    -476.948650 Ry,    -238.474325 Ha,   -6489.216399 eV
     Eh   =      99.262081 Ry,      49.631041 Ha,    1350.529297 eV
     Exc  =     -20.405230 Ry,     -10.202615 Ha,    -277.627269 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1765   =    0.0421  r(max) =   0.1139
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.0049   =    1.2317  r(max) =   0.7617
     s(2P/2P) =  1.000000   =   1.1050   =    1.6382  r(max) =   0.7066

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.3000

      Computing core charge for nlcc: 

       r > 0.80 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.04


      Wfc   2S  rcut= 1.003  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.459  Estimated cut-off energy=    23.75 Ry


      Wfc   2S  rcut= 1.003  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.459  Estimated cut-off energy=    43.61 Ry


      Wfc   2P  rcut= 1.003  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.612  Estimated cut-off energy=    30.79 Ry


      Wfc   2P  rcut= 1.003  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.612  Estimated cut-off energy=    44.83 Ry

      The bmat matrix
     1.95983     1.94888     0.00000     0.00000
     1.70002     1.59065     0.00000     0.00000
     0.00000     0.00000    -0.54728    -0.48063
     0.00000     0.00000    -0.27375    -0.27948

      The bmat + epsilon qq matrix
     2.10970     1.94333     0.00000     0.00000
     1.94336     1.58415     0.00000     0.00000
     0.00000     0.00000    -0.82416    -0.45808
     0.00000     0.00000    -0.45807    -0.26439

      The qq matrix
    -0.06838    -0.11103     0.00000     0.00000
    -0.11103    -0.13014     0.00000     0.00000
     0.00000     0.00000     0.33872     0.22550
     0.00000     0.00000     0.22550     0.15091


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.0684
         2  0:  1  0 -0.1110
         2  0:  2  0 -0.1301
         3  1:  1  0  0.0000 -0.1186
         3  1:  2  0  0.0000 -0.0602
         3  1:  3  1  0.3387  0.0000  0.1390
         4  1:  1  0  0.0000 -0.0684
         4  1:  2  0  0.0000 -0.0332
         4  1:  3  1  0.2255  0.0000  0.0859
         4  1:  4  1  0.1509  0.0000  0.0536
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  54.19 Ry

     Estimated PAW energy =  -59.031316 Ryd

     The PAW screened D coefficients
     2.10970     1.94333     0.00000     0.00000
     1.94333     1.58415     0.00000     0.00000
     0.00000     0.00000    -0.82414    -0.45808
     0.00000     0.00000    -0.45808    -0.26439

     The PAW descreened D coefficients (US)
     1.73974     0.97566     0.00000     0.00000
     0.97566     0.33310     0.00000     0.00000
     0.00000     0.00000     3.39088     2.32633
     0.00000     0.00000     2.32633     1.58668

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     F                                                                          

     atomic number is  9.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1105 r(mesh) =  99.76081 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -48.7034       -24.3517      -662.6435
     2 0     2S 1( 2.00)        -2.1917        -1.0959       -29.8198
     2 1     2P 1( 5.00)        -0.8174        -0.4087       -11.1215

     eps = 2.9E-15  iter = 35

     Etot =    -199.302123 Ry,     -99.651061 Ha,   -2711.643281 eV

     Ekin =     198.789676 Ry,      99.394838 Ha,    2704.671090 eV
     Encl =    -476.948650 Ry,    -238.474325 Ha,   -6489.216399 eV
     Eh   =      99.262081 Ry,      49.631041 Ha,    1350.529297 eV
     Exc  =     -20.405230 Ry,     -10.202615 Ha,    -277.627269 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1765   =    0.0421  r(max) =   0.1139
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.0049   =    1.2317  r(max) =   0.7617
     s(2P/2P) =  1.000000   =   1.1050   =    1.6382  r(max) =   0.7066

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.64303
     Computing logarithmic derivative in   1.64303
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     F                                                                          

     atomic number is  9.00   valence charge is  7.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1105 r(mesh) =  99.76081 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -2.19171       -2.19171        0.00000
     2 1     2P   1( 5.00)       -0.81742       -0.81741       -0.00000

     eps = 5.7E-15  iter =  3

     Etot =    -199.302123 Ry,     -99.651061 Ha,   -2711.643281 eV
     Etotps =   -59.031303 Ry,     -29.515651 Ha,    -803.161722 eV

     Ekin =      50.319797 Ry,      25.159898 Ha,     684.635650 eV
     Encl =    -131.379816 Ry,     -65.689908 Ha,   -1787.513297 eV
     Ehrt =      42.433944 Ry,      21.216972 Ha,     577.343171 eV
     Ecxc =     -20.405228 Ry,     -10.202614 Ha,    -277.627246 eV
     (Ecc =      -0.031434 Ry,      -0.015717 Ha,      -0.427688 eV)

     ---------------------- End of pseudopotential test ----------------------


     -------------- Test with a basis set of Bessel functions ----------

     Box size (a.u.) :   30.0

     Cutoff (Ry) :   10.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1087 Ry   -0.0085 Ry    0.0249 Ry
     E(L=1) =        -0.5344 Ry    0.0213 Ry    0.0601 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   12.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1481 Ry   -0.0095 Ry    0.0246 Ry
     E(L=1) =        -0.6440 Ry    0.0211 Ry    0.0593 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   14.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1644 Ry   -0.0100 Ry    0.0244 Ry
     E(L=1) =        -0.7201 Ry    0.0210 Ry    0.0587 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   16.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1791 Ry   -0.0106 Ry    0.0242 Ry
     E(L=1) =        -0.7546 Ry    0.0210 Ry    0.0585 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   18.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1846 Ry   -0.0108 Ry    0.0241 Ry
     E(L=1) =        -0.7873 Ry    0.0210 Ry    0.0582 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   20.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1879 Ry   -0.0110 Ry    0.0241 Ry
     E(L=1) =        -0.7998 Ry    0.0209 Ry    0.0581 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   22.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1897 Ry   -0.0112 Ry    0.0240 Ry
     E(L=1) =        -0.8074 Ry    0.0209 Ry    0.0580 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   24.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1906 Ry   -0.0113 Ry    0.0240 Ry
     E(L=1) =        -0.8118 Ry    0.0209 Ry    0.0580 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   26.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1911 Ry   -0.0114 Ry    0.0240 Ry
     E(L=1) =        -0.8143 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   28.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0114 Ry    0.0239 Ry
     E(L=1) =        -0.8153 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   30.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8156 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   32.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8158 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   34.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8158 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   36.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8159 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   38.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1913 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8159 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   40.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8159 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   42.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8159 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   44.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8160 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   46.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8160 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   48.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8161 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   50.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1914 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8161 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   52.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1915 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8161 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   54.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1915 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8161 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   56.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1915 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8161 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   58.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1915 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8162 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     Cutoff (Ry) :   60.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -2.1915 Ry   -0.0115 Ry    0.0239 Ry
     E(L=1) =        -0.8162 Ry    0.0209 Ry    0.0579 Ry
     E(L=2) =         0.0367 Ry    0.0899 Ry    0.1618 Ry

     -------------- End of Bessel function test ------------------------

atomic/examples/paw_examples/reference/C-dlog.ps0000644000077300007730000016647212341332535022555 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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(log deriv \(all elec\) - s: l=0) Rshow
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8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
283 4760 M
5 -14 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -19 V
8 -20 V
8 -19 V
9 -19 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -19 V
9 -19 V
8 -18 V
9 -18 V
8 -19 V
8 -18 V
9 -18 V
8 -18 V
9 -18 V
8 -18 V
8 -17 V
9 -18 V
8 -17 V
9 -18 V
8 -17 V
9 -17 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -17 V
8 -16 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
9 -15 V
8 -14 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -13 V
9 -14 V
8 -13 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -12 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
stroke
1138 3231 M
9 -11 V
8 -10 V
9 -9 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -9 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
stroke
2014 2605 M
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
stroke
2889 2521 M
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3764 2521 M
9 1 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 2 V
9 1 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 2 V
9 1 V
8 2 V
9 1 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
8 3 V
9 2 V
8 3 V
9 3 V
8 3 V
9 4 V
8 3 V
8 3 V
9 4 V
8 4 V
9 3 V
8 4 V
8 4 V
9 4 V
8 5 V
9 4 V
8 4 V
9 5 V
8 5 V
8 4 V
9 5 V
8 6 V
9 5 V
8 5 V
8 6 V
9 5 V
8 6 V
9 6 V
8 6 V
9 7 V
8 6 V
8 7 V
9 6 V
8 7 V
9 7 V
8 8 V
8 7 V
9 8 V
8 7 V
9 8 V
8 9 V
8 8 V
9 8 V
8 9 V
9 9 V
8 9 V
9 10 V
8 9 V
8 10 V
9 10 V
8 10 V
9 10 V
8 11 V
8 11 V
9 11 V
8 11 V
stroke
4639 2936 M
9 11 V
8 12 V
9 12 V
8 12 V
8 13 V
9 13 V
8 13 V
9 13 V
8 13 V
8 14 V
9 14 V
8 14 V
9 15 V
8 15 V
9 15 V
8 15 V
8 16 V
9 16 V
8 16 V
9 17 V
8 17 V
8 17 V
9 17 V
8 18 V
9 18 V
8 19 V
9 18 V
8 19 V
8 20 V
9 20 V
8 20 V
9 20 V
8 21 V
8 21 V
9 21 V
8 22 V
9 22 V
8 23 V
9 23 V
8 23 V
8 24 V
9 24 V
8 24 V
9 25 V
8 26 V
8 25 V
9 26 V
8 27 V
9 27 V
8 27 V
9 27 V
8 29 V
8 28 V
9 29 V
8 29 V
9 30 V
8 31 V
8 30 V
9 31 V
8 32 V
9 32 V
8 33 V
8 33 V
9 33 V
8 34 V
9 35 V
8 35 V
9 35 V
8 36 V
8 37 V
9 37 V
8 37 V
9 38 V
8 39 V
8 39 V
9 39 V
5 23 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2900 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2823 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
stroke
1972 2721 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2570 M
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
stroke
3722 2271 M
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
9 -15 V
8 -16 V
8 -16 V
9 -17 V
8 -17 V
9 -17 V
8 -18 V
8 -19 V
9 -19 V
8 -19 V
9 -20 V
8 -21 V
9 -21 V
8 -22 V
8 -23 V
9 -24 V
8 -24 V
9 -25 V
8 -26 V
8 -26 V
9 -28 V
8 -28 V
9 -30 V
8 -31 V
8 -32 V
9 -33 V
8 -34 V
9 -36 V
8 -37 V
9 -39 V
8 -40 V
8 -43 V
9 -44 V
8 -46 V
stroke
4597 790 M
9 -48 V
8 -51 V
8 -53 V
9 -55 V
8 -59 V
9 -62 V
8 -65 V
9 -69 V
5 -48 V
655 4480 R
4 -26 V
9 -45 V
8 -43 V
9 -42 V
8 -39 V
8 -38 V
9 -37 V
8 -35 V
9 -34 V
8 -32 V
9 -32 V
8 -30 V
8 -29 V
9 -28 V
8 -27 V
9 -27 V
8 -25 V
8 -25 V
9 -24 V
8 -23 V
9 -22 V
8 -22 V
9 -21 V
8 -21 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -18 V
9 -16 V
8 -17 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
8 -14 V
9 -15 V
8 -14 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -12 V
8 -12 V
9 -11 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
stroke
6112 3314 M
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2900 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2823 M
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
stroke
1972 2721 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2570 M
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
stroke
3722 2271 M
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -12 V
8 -12 V
8 -12 V
9 -12 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
9 -15 V
8 -16 V
8 -16 V
9 -16 V
8 -17 V
9 -18 V
8 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -20 V
8 -21 V
9 -21 V
8 -22 V
8 -23 V
9 -23 V
8 -24 V
9 -25 V
8 -26 V
8 -26 V
9 -28 V
8 -28 V
9 -30 V
8 -31 V
8 -31 V
9 -33 V
8 -35 V
9 -35 V
8 -37 V
9 -39 V
8 -40 V
8 -42 V
9 -44 V
8 -46 V
stroke
4597 793 M
9 -48 V
8 -51 V
8 -52 V
9 -56 V
8 -58 V
9 -61 V
8 -65 V
9 -68 V
6 -54 V
659 4480 R
8 -43 V
8 -44 V
9 -41 V
8 -41 V
8 -38 V
9 -37 V
8 -36 V
9 -34 V
8 -33 V
9 -32 V
8 -30 V
8 -30 V
9 -28 V
8 -28 V
9 -26 V
8 -26 V
8 -25 V
9 -24 V
8 -24 V
9 -22 V
8 -22 V
9 -22 V
8 -20 V
8 -20 V
9 -20 V
8 -19 V
9 -18 V
8 -18 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
stroke
6120 3327 M
9 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
1182 4760 M
7 -18 V
8 -23 V
9 -24 V
8 -23 V
9 -22 V
8 -23 V
8 -23 V
9 -22 V
8 -23 V
9 -22 V
8 -22 V
9 -22 V
8 -22 V
8 -21 V
9 -22 V
8 -21 V
9 -22 V
8 -21 V
8 -21 V
9 -21 V
8 -20 V
9 -21 V
8 -21 V
9 -20 V
8 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -19 V
8 -20 V
9 -19 V
8 -19 V
9 -19 V
8 -19 V
8 -19 V
9 -19 V
8 -18 V
9 -19 V
8 -18 V
9 -18 V
8 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -18 V
8 -17 V
8 -17 V
9 -18 V
8 -17 V
9 -16 V
8 -17 V
9 -17 V
8 -16 V
8 -16 V
9 -16 V
8 -17 V
9 -15 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -15 V
9 -14 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -12 V
9 -11 V
8 -12 V
9 -11 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
stroke
2039 3053 M
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
stroke
2914 2536 M
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
stroke
3789 2522 M
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 2 V
8 1 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
9 3 V
8 3 V
8 2 V
9 3 V
8 3 V
9 4 V
8 3 V
8 4 V
9 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 5 V
8 5 V
9 6 V
8 5 V
9 6 V
8 6 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
9 8 V
8 8 V
8 9 V
9 9 V
8 9 V
9 10 V
8 10 V
8 11 V
9 11 V
8 12 V
9 12 V
8 12 V
9 13 V
8 13 V
8 14 V
9 15 V
8 14 V
9 16 V
8 16 V
8 17 V
9 17 V
8 18 V
9 18 V
8 19 V
9 20 V
8 21 V
8 21 V
9 22 V
8 22 V
9 24 V
8 24 V
8 25 V
9 25 V
8 27 V
9 27 V
8 29 V
8 29 V
9 30 V
8 31 V
9 32 V
8 33 V
9 35 V
8 35 V
8 36 V
9 37 V
8 39 V
9 39 V
8 41 V
8 42 V
9 43 V
8 44 V
9 46 V
8 47 V
9 48 V
stroke
4665 3952 M
8 50 V
8 51 V
9 53 V
8 54 V
9 56 V
8 57 V
8 58 V
9 61 V
8 61 V
9 64 V
8 65 V
9 67 V
8 69 V
5 42 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3026 M
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
stroke
1096 2977 M
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
stroke
1972 2921 M
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
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1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 3026 M
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stroke
1096 2977 M
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stroke
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stroke
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9 -1 V
8 -1 V
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stroke
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9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
8 0 V
9 0 V
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atomic/examples/paw_examples/reference/N.out0000644000077300007730000001653112341332535022020 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:55 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     N                                                                          
     scalar relativistic calculation

     atomic number is  7.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1085 r(mesh) =  99.89202 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -28.2764       -14.1382      -384.7203
     2 0     2S 1( 2.00)        -1.3658        -0.6829       -18.5828
     2 1     2P 1( 3.00)        -0.5211        -0.2606        -7.0900

     eps = 9.4E-15  iter = 22

     Etot =    -108.906453 Ry,     -54.453227 Ha,   -1481.747655 eV

     Ekin =     108.686311 Ry,      54.343155 Ha,    1478.752459 eV
     Encl =    -256.222490 Ry,    -128.111245 Ha,   -3486.084266 eV
     Eh   =      51.762924 Ry,      25.881462 Ha,     704.270395 eV
     Exc  =     -13.133198 Ry,      -6.566599 Ha,    -178.686242 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2297   =    0.0714  r(max) =   0.1483
     s(1S/2S) = -0.000163
     s(2S/2S) =  1.000000   =   1.3197   =    2.1153  r(max) =   1.0167
     s(2P/2P) =  1.000000   =   1.4841   =    2.9193  r(max) =   0.9793

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.1000

      Computing core charge for nlcc: 

       r > 0.80 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.20


      Wfc   2S  rcut= 1.004  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.289  Estimated cut-off energy=    28.14 Ry


      Wfc   2S  rcut= 1.004  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.289  Estimated cut-off energy=    32.23 Ry


      Wfc   2P  rcut= 1.004  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.461  Estimated cut-off energy=    36.25 Ry


      Wfc   2P  rcut= 1.004  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.461  Estimated cut-off energy=    38.64 Ry

      The bmat matrix
     2.23487     2.16959     0.00000     0.00000
     1.99033     1.93852     0.00000     0.00000
     0.00000     0.00000    -0.22878    -0.23362
     0.00000     0.00000    -0.17856    -0.18365

      The bmat + epsilon qq matrix
     2.42795     2.16325     0.00000     0.00000
     2.16333     1.93283     0.00000     0.00000
     0.00000     0.00000    -0.28370    -0.22880
     0.00000     0.00000    -0.22877    -0.17925

      The qq matrix
    -0.14137    -0.12666     0.00000     0.00000
    -0.12666    -0.11375     0.00000     0.00000
     0.00000     0.00000     0.10540     0.09636
     0.00000     0.00000     0.09636     0.08790


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.1414
         2  0:  1  0 -0.1267
         2  0:  2  0 -0.1137
         3  1:  1  0  0.0000  0.0034
         3  1:  2  0  0.0000  0.0021
         3  1:  3  1  0.1054  0.0000  0.0384
         4  1:  1  0  0.0000  0.0005
         4  1:  2  0  0.0000 -0.0002
         4  1:  3  1  0.0964  0.0000  0.0352
         4  1:  4  1  0.0879  0.0000  0.0321
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  54.04 Ry

     Estimated PAW energy =  -27.607630 Ryd

     The PAW screened D coefficients
     2.42795     2.16335     0.00000     0.00000
     2.16335     1.93283     0.00000     0.00000
     0.00000     0.00000    -0.28370    -0.22877
     0.00000     0.00000    -0.22877    -0.17925

     The PAW descreened D coefficients (US)
     0.90894     0.80451     0.00000     0.00000
     0.80451     0.71446     0.00000     0.00000
     0.00000     0.00000     0.97262     0.91994
     0.00000     0.00000     0.91994     0.86868

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     N                                                                          
     scalar relativistic calculation

     atomic number is  7.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1085 r(mesh) =  99.89202 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -28.2764       -14.1382      -384.7203
     2 0     2S 1( 2.00)        -1.3658        -0.6829       -18.5828
     2 1     2P 1( 3.00)        -0.5211        -0.2606        -7.0900

     eps = 9.4E-15  iter = 22

     Etot =    -108.906453 Ry,     -54.453227 Ha,   -1481.747655 eV

     Ekin =     108.686311 Ry,      54.343155 Ha,    1478.752459 eV
     Encl =    -256.222490 Ry,    -128.111245 Ha,   -3486.084266 eV
     Eh   =      51.762924 Ry,      25.881462 Ha,     704.270395 eV
     Exc  =     -13.133198 Ry,      -6.566599 Ha,    -178.686242 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2297   =    0.0714  r(max) =   0.1483
     s(1S/2S) = -0.000163
     s(2S/2S) =  1.000000   =   1.3197   =    2.1153  r(max) =   1.0167
     s(2P/2P) =  1.000000   =   1.4841   =    2.9193  r(max) =   0.9793

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.50736
     Computing logarithmic derivative in   1.50736
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     N                                                                          
     scalar relativistic calculation

     atomic number is  7.00   valence charge is  5.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1085 r(mesh) =  99.89202 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.36581       -1.36582        0.00001
     2 1     2P   1( 3.00)       -0.52110       -0.52111        0.00000

     eps = 2.8E-17  iter =  4

     Etot =    -108.906453 Ry,     -54.453227 Ha,   -1481.747655 eV
     Etotps =   -27.607652 Ry,     -13.803826 Ha,    -375.621209 eV

     Ekin =      20.451120 Ry,      10.225560 Ha,     278.251640 eV
     Encl =     -51.263365 Ry,     -25.631682 Ha,    -697.473548 eV
     Ehrt =      16.337786 Ry,       8.168893 Ha,     222.286890 eV
     Ecxc =     -13.133194 Ry,      -6.566597 Ha,    -178.686191 eV
     (Ecc =      -0.222857 Ry,      -0.111429 Ha,      -3.032129 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Pd.out0000644000077300007730000003103312341332535022160 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:59 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Pd                                                                         
     scalar relativistic calculation

     atomic number is 46.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1235 r(mesh) =  99.12271 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1776.1961      -888.0981    -24166.3773
     2 0     2S 1( 2.00)      -259.3229      -129.6614     -3528.2674
     2 1     2P 1( 6.00)      -232.4914      -116.2457     -3163.2069
     3 0     3S 1( 2.00)       -46.7496       -23.3748      -636.0610
     3 1     3P 1( 6.00)       -37.9302       -18.9651      -516.0663
     4 0     4S 1( 2.00)        -6.2717        -3.1359       -85.3312
     4 1     4P 1( 6.00)        -3.7630        -1.8815       -51.1986
     3 2     3D 1(10.00)       -23.9242       -11.9621      -325.5047
     5 0     5S 1( 0.00)        -0.2441        -0.1221        -3.3218
     4 2     4D 1(10.00)        -0.2975        -0.1487        -4.0476
     5 1     5P 1( 0.00)        -0.0230        -0.0115        -0.3132

     eps = 2.4E-15  iter = 29

     Etot =  -10091.788212 Ry,   -5045.894106 Ha, -137305.761443 eV

     Ekin =   10467.765637 Ry,    5233.882818 Ha,  142421.194451 eV
     Encl =  -24386.667199 Ry,  -12193.333600 Ha, -331797.481116 eV
     Eh   =    4114.946397 Ry,    2057.473198 Ha,   55986.692986 eV
     Exc  =    -287.833047 Ry,    -143.916523 Ha,   -3916.167764 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0319   =    0.0014  r(max) =   0.0207
     s(1S/2S) = -0.011012
     s(1S/3S) = -0.004533
     s(1S/4S) = -0.001930
     s(1S/5S) = -0.000460
     s(2S/2S) =  1.000000   =   0.1383   =    0.0226  r(max) =   0.1175
     s(2S/3S) = -0.002760
     s(2S/4S) = -0.001135
     s(2S/5S) = -0.000269
     s(2P/2P) =  1.000000   =   0.1206   =    0.0178  r(max) =   0.0938
     s(2P/3P) = -0.002255
     s(2P/4P) = -0.000848
     s(2P/5P) = -0.000104
     s(3S/3S) =  1.000000   =   0.3793   =    0.1646  r(max) =   0.3401
     s(3S/4S) = -0.000745
     s(3S/5S) = -0.000173
     s(3P/3P) =  1.000000   =   0.3787   =    0.1666  r(max) =   0.3358
     s(3P/4P) = -0.000612
     s(3P/5P) = -0.000074
     s(4S/4S) =  1.000000   =   0.9469   =    1.0171  r(max) =   0.8469
     s(4S/5S) = -0.000102
     s(4P/4P) =  1.000000   =   1.0444   =    1.2533  r(max) =   0.9129
     s(4P/5P) = -0.000043
     s(3D/3D) =  1.000000   =   0.3576   =    0.1526  r(max) =   0.2819
     s(3D/4D) = -0.000337
     s(5S/5S) =  1.000000   =   3.4552   =   14.0373  r(max) =   2.6748
     s(4D/4D) =  1.000000   =   1.5904   =    3.2563  r(max) =   1.1012
     s(5P/5P) =  1.000000   =   6.4148   =   52.0942  r(max) =   4.5216

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=1, matching radius rcloc =   2.4500

      Computing core charge for nlcc: 

       r > 1.82 : true rho core
       r < 1.82 : rho core = a sin(br)/r    a=   1.48  b=   1.52

      Integrated core pseudo-charge :   2.14


      Wfc   4D  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  4D rcutus= 2.451  Estimated cut-off energy=    19.61 Ry


      Wfc   4D  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  4D rcutus= 2.451  Estimated cut-off energy=    33.69 Ry


      Wfc   5S  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  5S rcutus= 2.451  Estimated cut-off energy=     7.19 Ry


      Wfc   5S  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  5S rcutus= 2.451  Estimated cut-off energy=     7.73 Ry


      Wfc   5P  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  5P rcutus= 2.576  Estimated cut-off energy=    10.53 Ry


      Wfc   5P  rcut= 2.006  Using Troullier-Martins method 
      Wfc-us  5P rcutus= 2.576  Estimated cut-off energy=    11.82 Ry

      The bmat matrix
    -1.60155    -1.65196     0.00000     0.00000     0.00000     0.00000
    -1.52590    -2.28361     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.07690    -0.08697     0.00000     0.00000
     0.00000     0.00000    -0.11477    -0.12989     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00064     0.00386
     0.00000     0.00000     0.00000     0.00000    -0.00366    -0.00585

      The bmat + epsilon qq matrix
    -1.74108    -1.75165     0.00000     0.00000     0.00000     0.00000
    -1.46000    -2.29645     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.06549    -0.09755     0.00000     0.00000
     0.00000     0.00000    -0.09755    -0.14587     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00065    -0.00368
     0.00000     0.00000     0.00000     0.00000    -0.00349    -0.05319

      The qq matrix
     0.46902    -0.22152     0.00000     0.00000     0.00000     0.00000
    -0.22152    -0.02852     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.04675    -0.07056     0.00000     0.00000
     0.00000     0.00000    -0.07056    -0.10649     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00053    -0.00754
     0.00000     0.00000     0.00000     0.00000    -0.00754    -0.04735


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  2:  1  2  0.4690  0.0000  0.5666  0.0000  0.9358
         2  2:  1  2  0.1685  0.0000  0.1107  0.0000  0.0369
         2  2:  2  2 -0.0285  0.0000 -0.1241  0.0000 -0.3014
         3  0:  1  2  0.0000  0.0000  0.1149
         3  0:  2  2  0.0000  0.0000  0.2196
         3  0:  3  0 -0.0467
         4  0:  1  2  0.0000  0.0000  0.1588
         4  0:  2  2  0.0000  0.0000  0.3181
         4  0:  3  0 -0.0706
         4  0:  4  0 -0.1065
         5  1:  1  2  0.0000 -0.0721  0.0000 -0.0964
         5  1:  2  2  0.0000 -0.0741  0.0000 -0.1173
         5  1:  3  0  0.0000  0.0239
         5  1:  4  0  0.0000  0.0355
         5  1:  5  1 -0.0005  0.0000 -0.0142
         6  1:  1  2  0.0000 -0.2411  0.0000 -0.3087
         6  1:  2  2  0.0000 -0.2808  0.0000 -0.4454
         6  1:  3  0  0.0000  0.1008
         6  1:  4  0  0.0000  0.1494
         6  1:  5  1 -0.0074  0.0000 -0.0588
         6  1:  6  1 -0.0473  0.0000 -0.2397
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  18.73 Ry

     Estimated PAW energy = -330.870469 Ryd

     The PAW screened D coefficients
    -1.74108    -1.57604     0.00000     0.00000     0.00000     0.00000
    -1.57604    -2.29645     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.06549    -0.09754     0.00000     0.00000
     0.00000     0.00000    -0.09754    -0.14587     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00065    -0.00349
     0.00000     0.00000     0.00000     0.00000    -0.00349    -0.05320

     The PAW descreened D coefficients (US)
    -2.03959    -1.75104     0.00000     0.00000     0.00000     0.00000
    -1.75104    -2.31429     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.08325    -0.11879     0.00000     0.00000
     0.00000     0.00000    -0.11879    -0.17008     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.01130    -0.04430
     0.00000     0.00000     0.00000     0.00000    -0.04430    -0.19094

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Pd                                                                         
     scalar relativistic calculation

     atomic number is 46.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1235 r(mesh) =  99.12271 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1776.1961      -888.0981    -24166.3773
     2 0     2S 1( 2.00)      -259.3229      -129.6614     -3528.2674
     2 1     2P 1( 6.00)      -232.4914      -116.2457     -3163.2069
     3 0     3S 1( 2.00)       -46.7496       -23.3748      -636.0610
     3 1     3P 1( 6.00)       -37.9302       -18.9651      -516.0663
     4 0     4S 1( 2.00)        -6.2717        -3.1359       -85.3312
     4 1     4P 1( 6.00)        -3.7630        -1.8815       -51.1986
     3 2     3D 1(10.00)       -23.9242       -11.9621      -325.5047
     5 0     5S 1( 0.00)        -0.2441        -0.1221        -3.3218
     4 2     4D 1(10.00)        -0.2975        -0.1487        -4.0476
     5 1     5P 1( 0.00)        -0.0230        -0.0115        -0.3132

     eps = 2.4E-15  iter = 29

     Etot =  -10091.788212 Ry,   -5045.894106 Ha, -137305.761443 eV

     Ekin =   10467.765637 Ry,    5233.882818 Ha,  142421.194451 eV
     Encl =  -24386.667199 Ry,  -12193.333600 Ha, -331797.481116 eV
     Eh   =    4114.946397 Ry,    2057.473198 Ha,   55986.692986 eV
     Exc  =    -287.833047 Ry,    -143.916523 Ha,   -3916.167764 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0319   =    0.0014  r(max) =   0.0207
     s(1S/2S) = -0.011012
     s(1S/3S) = -0.004533
     s(1S/4S) = -0.001930
     s(1S/5S) = -0.000460
     s(2S/2S) =  1.000000   =   0.1383   =    0.0226  r(max) =   0.1175
     s(2S/3S) = -0.002760
     s(2S/4S) = -0.001135
     s(2S/5S) = -0.000269
     s(2P/2P) =  1.000000   =   0.1206   =    0.0178  r(max) =   0.0938
     s(2P/3P) = -0.002255
     s(2P/4P) = -0.000848
     s(2P/5P) = -0.000104
     s(3S/3S) =  1.000000   =   0.3793   =    0.1646  r(max) =   0.3401
     s(3S/4S) = -0.000745
     s(3S/5S) = -0.000173
     s(3P/3P) =  1.000000   =   0.3787   =    0.1666  r(max) =   0.3358
     s(3P/4P) = -0.000612
     s(3P/5P) = -0.000074
     s(4S/4S) =  1.000000   =   0.9469   =    1.0171  r(max) =   0.8469
     s(4S/5S) = -0.000102
     s(4P/4P) =  1.000000   =   1.0444   =    1.2533  r(max) =   0.9129
     s(4P/5P) = -0.000043
     s(3D/3D) =  1.000000   =   0.3576   =    0.1526  r(max) =   0.2819
     s(3D/4D) = -0.000337
     s(5S/5S) =  1.000000   =   3.4552   =   14.0373  r(max) =   2.6748
     s(4D/4D) =  1.000000   =   1.5904   =    3.2563  r(max) =   1.1012
     s(5P/5P) =  1.000000   =   6.4148   =   52.0942  r(max) =   4.5216

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.65814
     Computing logarithmic derivative in   2.65814
     Computing the partial wave expansion 

     ---------------------- Testing the pseudopotential ----------------------

     Pd                                                                         
     scalar relativistic calculation

     atomic number is 46.00   valence charge is 10.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1235 r(mesh) =  99.12271 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     4D   1(10.00)       -0.29749       -0.29749        0.00000
     1 0     5S   1( 0.00)       -0.24415       -0.24415        0.00000
     2 1     5P   1( 0.00)       -0.02302       -0.02302        0.00000

     eps = 7.1E-17  iter =  4

     Etot =  -10091.788212 Ry,   -5045.894106 Ha, -137305.761443 eV
     Etotps =  -330.870472 Ry,    -165.435236 Ha,   -4501.721705 eV

     Ekin =     128.414865 Ry,      64.207432 Ha,    1747.173088 eV
     Encl =    -229.804065 Ry,    -114.902033 Ha,   -3126.643315 eV
     Ehrt =      58.351773 Ry,      29.175887 Ha,     793.916249 eV
     Ecxc =    -287.833044 Ry,    -143.916522 Ha,   -3916.167727 eV
     (Ecc =      -1.587027 Ry,      -0.793514 Ha,     -21.592603 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Ge.out0000644000077300007730000002231312341332535022151 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:46 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Ge                                                                         
     scalar relativistic calculation

     atomic number is 32.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1207 r(mesh) = 100.41023 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -805.6314      -402.8157    -10961.1726
     2 0     2S 1( 2.00)      -100.8250       -50.4125     -1371.7937
     2 1     2P 1( 6.00)       -88.1036       -44.0518     -1198.7110
     3 0     3S 1( 2.00)       -12.3838        -6.1919      -168.4908
     3 1     3P 1( 6.00)        -8.4979        -4.2490      -115.6205
     3 2     3D 1(10.00)        -2.1543        -1.0772       -29.3109
     4 0     4S 1( 2.00)        -0.8622        -0.4311       -11.7311
     4 1     4P 1( 2.00)        -0.2863        -0.1431        -3.8953

     eps = 4.7E-15  iter = 37

     Etot =   -4197.669791 Ry,   -2098.834895 Ha,  -57112.201999 eV

     Ekin =    4273.695292 Ry,    2136.847646 Ha,   58146.581543 eV
     Encl =  -10116.689310 Ry,   -5058.344655 Ha, -137644.558111 eV
     Eh   =    1804.321691 Ry,     902.160846 Ha,   24549.045072 eV
     Exc  =    -158.997463 Ry,     -79.498732 Ha,   -2163.270503 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0470   =    0.0030  r(max) =   0.0309
     s(1S/2S) = -0.004993
     s(1S/3S) = -0.001881
     s(1S/4S) = -0.000531
     s(2S/2S) =  1.000000   =   0.2100   =    0.0520  r(max) =   0.1754
     s(2S/3S) = -0.001103
     s(2S/4S) = -0.000304
     s(2P/2P) =  1.000000   =   0.1837   =    0.0414  r(max) =   0.1418
     s(2P/3P) = -0.000884
     s(2P/4P) = -0.000179
     s(3S/3S) =  1.000000   =   0.6242   =    0.4495  r(max) =   0.5402
     s(3S/4S) = -0.000180
     s(3P/3P) =  1.000000   =   0.6470   =    0.4929  r(max) =   0.5402
     s(3P/4P) = -0.000113
     s(3D/3D) =  1.000000   =   0.7365   =    0.6969  r(max) =   0.5012
     s(4S/4S) =  1.000000   =   2.1162   =    5.1841  r(max) =   1.7494
     s(4P/4P) =  1.000000   =   2.8993   =   10.0650  r(max) =   2.2184

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   2.1500

      Computing core charge for nlcc: 

       r > 1.41 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   8.24


      Wfc   4S  rcut= 1.506  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.361  Estimated cut-off energy=     8.71 Ry


      Wfc   4S  rcut= 1.506  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.361  Estimated cut-off energy=    16.02 Ry


      Wfc   4P  rcut= 1.506  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.361  Estimated cut-off energy=    13.55 Ry


      Wfc   4P  rcut= 1.506  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.361  Estimated cut-off energy=    17.30 Ry

      The bmat matrix
     2.31682     3.39458     0.00000     0.00000
     2.76990     3.94882     0.00000     0.00000
     0.00000     0.00000     0.10298     0.36480
     0.00000     0.00000     0.25601     0.73807

      The bmat + epsilon qq matrix
     2.59376     3.05937     0.00000     0.00000
     3.05892     3.58972     0.00000     0.00000
     0.00000     0.00000     0.11828     0.28037
     0.00000     0.00000     0.28019     0.60207

      The qq matrix
    -0.32119    -0.33521     0.00000     0.00000
    -0.33521    -0.35910     0.00000     0.00000
     0.00000     0.00000    -0.05346    -0.08443
     0.00000     0.00000    -0.08443    -0.13600


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.3212
         2  0:  1  0 -0.3355
         2  0:  2  0 -0.3591
         3  1:  1  0  0.0000  0.1534
         3  1:  2  0  0.0000  0.1428
         3  1:  3  1 -0.0535  0.0000 -0.0994
         4  1:  1  0  0.0000  0.2415
         4  1:  2  0  0.0000  0.2305
         4  1:  3  1 -0.0846  0.0000 -0.1454
         4  1:  4  1 -0.1360  0.0000 -0.2165
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:   6.23 Ry

     Estimated PAW energy = -163.787333 Ryd

     The PAW screened D coefficients
     2.59376     3.05919     0.00000     0.00000
     3.05919     3.58973     0.00000     0.00000
     0.00000     0.00000     0.11828     0.28024
     0.00000     0.00000     0.28024     0.60207

     The PAW descreened D coefficients (US)
     1.53813     1.92216     0.00000     0.00000
     1.92216     2.34316     0.00000     0.00000
     0.00000     0.00000     0.02823     0.12872
     0.00000     0.00000     0.12872     0.34049

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Ge                                                                         
     scalar relativistic calculation

     atomic number is 32.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1207 r(mesh) = 100.41023 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -805.6314      -402.8157    -10961.1726
     2 0     2S 1( 2.00)      -100.8250       -50.4125     -1371.7937
     2 1     2P 1( 6.00)       -88.1036       -44.0518     -1198.7110
     3 0     3S 1( 2.00)       -12.3838        -6.1919      -168.4908
     3 1     3P 1( 6.00)        -8.4979        -4.2490      -115.6205
     3 2     3D 1(10.00)        -2.1543        -1.0772       -29.3109
     4 0     4S 1( 2.00)        -0.8622        -0.4311       -11.7311
     4 1     4P 1( 2.00)        -0.2863        -0.1431        -3.8953

     eps = 4.7E-15  iter = 37

     Etot =   -4197.669791 Ry,   -2098.834895 Ha,  -57112.201999 eV

     Ekin =    4273.695292 Ry,    2136.847646 Ha,   58146.581543 eV
     Encl =  -10116.689310 Ry,   -5058.344655 Ha, -137644.558111 eV
     Eh   =    1804.321691 Ry,     902.160846 Ha,   24549.045072 eV
     Exc  =    -158.997463 Ry,     -79.498732 Ha,   -2163.270503 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0470   =    0.0030  r(max) =   0.0309
     s(1S/2S) = -0.004993
     s(1S/3S) = -0.001881
     s(1S/4S) = -0.000531
     s(2S/2S) =  1.000000   =   0.2100   =    0.0520  r(max) =   0.1754
     s(2S/3S) = -0.001103
     s(2S/4S) = -0.000304
     s(2P/2P) =  1.000000   =   0.1837   =    0.0414  r(max) =   0.1418
     s(2P/3P) = -0.000884
     s(2P/4P) = -0.000179
     s(3S/3S) =  1.000000   =   0.6242   =    0.4495  r(max) =   0.5402
     s(3S/4S) = -0.000180
     s(3P/3P) =  1.000000   =   0.6470   =    0.4929  r(max) =   0.5402
     s(3P/4P) = -0.000113
     s(3D/3D) =  1.000000   =   0.7365   =    0.6969  r(max) =   0.5012
     s(4S/4S) =  1.000000   =   2.1162   =    5.1841  r(max) =   1.7494
     s(4P/4P) =  1.000000   =   2.8993   =   10.0650  r(max) =   2.2184

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.28881
     Computing logarithmic derivative in   2.28881
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Ge                                                                         
     scalar relativistic calculation

     atomic number is 32.00   valence charge is  4.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1207 r(mesh) = 100.41023 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     4S   1( 2.00)       -0.86222       -0.86222        0.00000
     2 1     4P   1( 2.00)       -0.28630       -0.28630        0.00000

     eps = 9.0E-17  iter =  4

     Etot =   -4197.669791 Ry,   -2098.834895 Ha,  -57112.201999 eV
     Etotps =  -163.787345 Ry,     -81.893672 Ha,   -2228.440152 eV

     Ekin =      15.061015 Ry,       7.530507 Ha,     204.915525 eV
     Encl =     -25.681669 Ry,     -12.840835 Ha,    -349.416877 eV
     Ehrt =       5.830777 Ry,       2.915389 Ha,      79.331756 eV
     Ecxc =    -158.997467 Ry,     -79.498734 Ha,   -2163.270556 eV
     (Ecc =     -13.355635 Ry,      -6.677817 Ha,    -181.712649 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Cl.out0000644000077300007730000001766612341332535022173 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:30 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Cl                                                                         

     atomic number is 17.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1157 r(mesh) = 101.16842 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -201.4221      -100.7111     -2740.4877
     2 0     2S 1( 2.00)       -18.4465        -9.2232      -250.9769
     2 1     2P 1( 6.00)       -14.0802        -7.0401      -191.5712
     3 0     3S 1( 2.00)        -1.5088        -0.7544       -20.5289
     3 1     3P 1( 5.00)        -0.6328        -0.3164        -8.6096

     eps = 1.3E-15  iter = 29

     Etot =    -919.926903 Ry,    -459.963452 Ha,  -12516.242046 eV

     Ekin =     918.796549 Ry,     459.398275 Ha,   12500.862798 eV
     Encl =   -2188.691701 Ry,   -1094.345850 Ha,  -29778.665013 eV
     Eh   =     405.901827 Ry,     202.950914 Ha,    5522.575218 eV
     Exc  =     -55.933579 Ry,     -27.966790 Ha,    -761.015049 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0914   =    0.0112  r(max) =   0.0596
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4463   =    0.2367  r(max) =   0.3649
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4076   =    0.2070  r(max) =   0.3025
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.5418   =    2.7674  r(max) =   1.2895
     s(3P/3P) =  1.000000   =   1.8440   =    4.1038  r(max) =   1.4252

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.6000

      Computing core charge for nlcc: 

       r > 1.21 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   1.12


      Wfc   3S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.595  Estimated cut-off energy=    18.70 Ry


      Wfc   3S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.595  Estimated cut-off energy=    24.76 Ry


      Wfc   3P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.807  Estimated cut-off energy=    23.76 Ry


      Wfc   3P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.807  Estimated cut-off energy=    27.16 Ry

      The bmat matrix
     4.38737     3.99506     0.00000     0.00000
     3.55286     3.25521     0.00000     0.00000
     0.00000     0.00000     1.02172     0.91686
     0.00000     0.00000     0.87433     0.78833

      The bmat + epsilon qq matrix
     4.77892     3.86889     0.00000     0.00000
     3.87012     3.15304     0.00000     0.00000
     0.00000     0.00000     1.05481     0.90040
     0.00000     0.00000     0.90037     0.77533

      The qq matrix
    -0.25951    -0.21027     0.00000     0.00000
    -0.21027    -0.17029     0.00000     0.00000
     0.00000     0.00000    -0.05230    -0.04115
     0.00000     0.00000    -0.04115    -0.03250


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.2595
         2  0:  1  0 -0.2097
         2  0:  2  0 -0.1703
         3  1:  1  0  0.0000  0.1090
         3  1:  2  0  0.0000  0.0821
         3  1:  3  1 -0.0523  0.0000 -0.0592
         4  1:  1  0  0.0000  0.0889
         4  1:  2  0  0.0000  0.0675
         4  1:  3  1 -0.0412  0.0000 -0.0449
         4  1:  4  1 -0.0325  0.0000 -0.0342
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  10.64 Ry

     Estimated PAW energy =  -78.948450 Ryd

     The PAW screened D coefficients
     4.77893     3.86924     0.00000     0.00000
     3.86924     3.15303     0.00000     0.00000
     0.00000     0.00000     1.05481     0.90039
     0.00000     0.00000     0.90039     0.77533

     The PAW descreened D coefficients (US)
     3.41927     2.75848     0.00000     0.00000
     2.75848     2.24326     0.00000     0.00000
     0.00000     0.00000     0.89831     0.78661
     0.00000     0.00000     0.78661     0.69326

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Cl                                                                         

     atomic number is 17.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1157 r(mesh) = 101.16842 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -201.4221      -100.7111     -2740.4877
     2 0     2S 1( 2.00)       -18.4465        -9.2232      -250.9769
     2 1     2P 1( 6.00)       -14.0802        -7.0401      -191.5712
     3 0     3S 1( 2.00)        -1.5088        -0.7544       -20.5289
     3 1     3P 1( 5.00)        -0.6328        -0.3164        -8.6096

     eps = 1.3E-15  iter = 29

     Etot =    -919.926903 Ry,    -459.963452 Ha,  -12516.242046 eV

     Ekin =     918.796549 Ry,     459.398275 Ha,   12500.862798 eV
     Encl =   -2188.691701 Ry,   -1094.345850 Ha,  -29778.665013 eV
     Eh   =     405.901827 Ry,     202.950914 Ha,    5522.575218 eV
     Exc  =     -55.933579 Ry,     -27.966790 Ha,    -761.015049 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0914   =    0.0112  r(max) =   0.0596
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.4463   =    0.2367  r(max) =   0.3649
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.4076   =    0.2070  r(max) =   0.3025
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   1.5418   =    2.7674  r(max) =   1.2895
     s(3P/3P) =  1.000000   =   1.8440   =    4.1038  r(max) =   1.4252

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.84146
     Computing logarithmic derivative in   1.84146
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Cl                                                                         

     atomic number is 17.00   valence charge is  7.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1157 r(mesh) = 101.16842 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -1.50885       -1.50885        0.00000
     2 1     3P   1( 5.00)       -0.63279       -0.63279       -0.00000

     eps = 2.2E-17  iter =  4

     Etot =    -919.926903 Ry,    -459.963452 Ha,  -12516.242046 eV
     Etotps =   -78.948466 Ry,     -39.474233 Ha,   -1074.148501 eV

     Ekin =      37.887667 Ry,      18.943834 Ha,     515.487931 eV
     Encl =     -86.282586 Ry,     -43.141293 Ha,   -1173.934280 eV
     Ehrt =      25.380037 Ry,      12.690018 Ha,     345.312959 eV
     Ecxc =     -55.933584 Ry,     -27.966792 Ha,    -761.015112 eV
     (Ecc =      -1.341721 Ry,      -0.670861 Ha,     -18.255043 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Fe-dlog.ps0000644000077300007730000032307612341332535022720 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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/PentE { stroke [] 0 setdash gsave
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  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
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/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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stroke
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stroke
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stroke
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138 4480 R
1 -37 V
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stroke
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4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
stroke
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3 -3 V
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3 -3 V
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4 -2 V
3 -2 V
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stroke
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3 -2 V
3 -3 V
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3 -2 V
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3 -2 V
4 -2 V
3 -2 V
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4 -2 V
3 -2 V
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3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
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4 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
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3 -2 V
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4 -3 V
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4 -2 V
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3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 3180 M
3 -1 V
4 0 V
3 0 V
3 -1 V
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3 -1 V
4 0 V
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3 -1 V
4 0 V
3 -1 V
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4 0 V
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4 0 V
3 -1 V
3 0 V
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3 0 V
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3 0 V
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3 0 V
3 0 V
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3 0 V
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4 0 V
3 -1 V
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4 0 V
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4 0 V
3 -1 V
3 0 V
4 0 V
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3 0 V
4 -1 V
3 0 V
3 -1 V
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3 -1 V
4 0 V
3 -1 V
3 0 V
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3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
stroke
581 3137 M
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
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3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
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4 -1 V
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3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
stroke
931 3086 M
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 -1 V
3 -1 V
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4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -2 V
stroke
6165 2511 M
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
stroke
6515 2303 M
3 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -3 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -3 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -3 V
3 -2 V
4 -3 V
3 -3 V
3 -2 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -2 V
4 -3 V
3 -3 V
3 -2 V
4 -3 V
3 -3 V
3 -2 V
4 -3 V
3 -3 V
3 -3 V
4 -2 V
3 -3 V
4 -3 V
3 -3 V
3 -2 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
stroke
6864 2041 M
4 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -4 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -4 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -4 V
4 -3 V
3 -3 V
3 -3 V
4 -4 V
3 -3 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
2513 4760 M
2 -10 V
4 -20 V
3 -20 V
3 -20 V
4 -20 V
3 -20 V
3 -20 V
4 -19 V
3 -20 V
3 -19 V
4 -19 V
3 -19 V
4 -19 V
3 -19 V
3 -19 V
4 -19 V
3 -19 V
3 -18 V
4 -19 V
3 -18 V
3 -18 V
4 -18 V
3 -18 V
4 -18 V
3 -18 V
3 -18 V
4 -18 V
3 -17 V
3 -18 V
4 -17 V
3 -18 V
3 -17 V
4 -17 V
3 -17 V
4 -17 V
3 -17 V
3 -16 V
4 -17 V
3 -16 V
3 -17 V
4 -16 V
3 -16 V
3 -16 V
4 -16 V
3 -16 V
4 -16 V
3 -16 V
3 -16 V
4 -15 V
3 -16 V
3 -15 V
4 -15 V
3 -15 V
3 -15 V
4 -15 V
3 -15 V
4 -15 V
3 -14 V
3 -15 V
4 -14 V
3 -15 V
3 -14 V
4 -14 V
3 -14 V
3 -14 V
4 -14 V
3 -14 V
4 -14 V
3 -13 V
3 -14 V
4 -13 V
3 -13 V
3 -13 V
4 -13 V
3 -13 V
3 -13 V
4 -13 V
3 -13 V
4 -12 V
3 -13 V
3 -12 V
4 -13 V
3 -12 V
3 -12 V
4 -12 V
3 -12 V
3 -12 V
4 -12 V
3 -11 V
4 -12 V
3 -11 V
3 -11 V
4 -12 V
3 -11 V
3 -11 V
4 -11 V
3 -11 V
3 -11 V
4 -10 V
3 -11 V
4 -10 V
3 -11 V
stroke
2855 3210 M
3 -10 V
4 -10 V
3 -10 V
3 -11 V
4 -9 V
3 -10 V
3 -10 V
4 -10 V
3 -9 V
4 -10 V
3 -9 V
3 -9 V
4 -10 V
3 -9 V
3 -9 V
4 -9 V
3 -9 V
3 -8 V
4 -9 V
3 -9 V
4 -8 V
3 -8 V
3 -9 V
4 -8 V
3 -8 V
3 -8 V
4 -8 V
3 -8 V
3 -8 V
4 -7 V
3 -8 V
4 -8 V
3 -7 V
3 -7 V
4 -8 V
3 -7 V
3 -7 V
4 -7 V
3 -7 V
3 -7 V
4 -6 V
3 -7 V
4 -7 V
3 -6 V
3 -7 V
4 -6 V
3 -6 V
3 -6 V
4 -7 V
3 -6 V
3 -6 V
4 -5 V
3 -6 V
4 -6 V
3 -6 V
3 -5 V
4 -6 V
3 -5 V
3 -5 V
4 -6 V
3 -5 V
3 -5 V
4 -5 V
3 -5 V
4 -5 V
3 -4 V
3 -5 V
4 -5 V
3 -4 V
3 -5 V
4 -4 V
3 -5 V
3 -4 V
4 -4 V
3 -4 V
4 -4 V
3 -4 V
3 -4 V
4 -4 V
3 -4 V
3 -4 V
4 -3 V
3 -4 V
3 -4 V
4 -3 V
3 -4 V
4 -3 V
3 -3 V
3 -3 V
4 -4 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -2 V
4 -3 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -3 V
stroke
3205 2586 M
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -1 V
4 -2 V
3 -1 V
3 -1 V
4 -2 V
3 -1 V
3 -1 V
4 -1 V
3 -2 V
4 -1 V
3 -1 V
3 -1 V
4 -1 V
3 -1 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 1 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
stroke
3555 2521 M
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 1 V
4 0 V
3 0 V
4 0 V
3 0 V
3 1 V
4 0 V
3 0 V
3 0 V
4 1 V
3 0 V
3 1 V
4 0 V
3 0 V
4 1 V
3 1 V
3 0 V
4 1 V
3 1 V
3 0 V
4 1 V
3 1 V
3 1 V
4 1 V
3 1 V
4 1 V
3 1 V
3 1 V
4 2 V
3 1 V
3 1 V
4 2 V
3 2 V
3 1 V
4 2 V
3 2 V
4 2 V
3 2 V
3 2 V
4 3 V
3 2 V
3 2 V
4 3 V
3 3 V
3 3 V
4 3 V
3 3 V
4 3 V
3 4 V
3 3 V
4 4 V
3 4 V
3 4 V
4 4 V
3 4 V
3 5 V
stroke
3904 2612 M
4 5 V
3 4 V
4 6 V
3 5 V
3 5 V
4 6 V
3 6 V
3 6 V
4 6 V
3 7 V
3 7 V
4 7 V
3 7 V
4 8 V
3 8 V
3 8 V
4 8 V
3 9 V
3 9 V
4 9 V
3 9 V
3 10 V
4 10 V
3 11 V
4 11 V
3 11 V
3 11 V
4 12 V
3 12 V
3 13 V
4 13 V
3 13 V
3 14 V
4 14 V
3 15 V
4 15 V
3 15 V
3 16 V
4 17 V
3 17 V
3 17 V
4 18 V
3 18 V
3 19 V
4 19 V
3 20 V
4 20 V
3 21 V
3 22 V
4 22 V
3 23 V
3 23 V
4 24 V
3 24 V
3 26 V
4 25 V
3 27 V
4 27 V
3 28 V
3 28 V
4 30 V
3 30 V
3 30 V
4 32 V
3 32 V
3 33 V
4 34 V
3 35 V
4 35 V
3 36 V
3 38 V
4 38 V
3 39 V
3 39 V
4 41 V
3 42 V
3 43 V
4 43 V
3 45 V
4 46 V
3 46 V
3 48 V
4 49 V
3 50 V
3 51 V
4 52 V
3 53 V
3 55 V
4 55 V
3 57 V
3 45 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 3226 M
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
stroke
581 3187 M
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
stroke
931 3144 M
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
stroke
1281 3099 M
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
stroke
1631 3050 M
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
3 0 V
stroke
1980 2996 M
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
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3 -3 V
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4 -3 V
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1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 3198 M
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4 -1 V
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3 -1 V
4 0 V
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3 -1 V
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stroke
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3 -1 V
3 0 V
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3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
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3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
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stroke
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3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
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4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
stroke
6202 2703 M
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -1 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
stroke
6552 2501 M
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -3 V
3 -2 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
stroke
6901 2281 M
4 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -2 V
3 -3 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
2429 4760 M
2 -8 V
3 -16 V
4 -17 V
3 -16 V
4 -16 V
3 -16 V
3 -16 V
4 -16 V
3 -16 V
3 -16 V
4 -16 V
3 -16 V
3 -15 V
4 -16 V
3 -15 V
4 -16 V
3 -15 V
3 -16 V
4 -15 V
3 -15 V
3 -15 V
4 -16 V
3 -15 V
3 -15 V
4 -15 V
3 -15 V
4 -14 V
3 -15 V
3 -15 V
4 -14 V
3 -15 V
3 -15 V
4 -14 V
3 -14 V
3 -15 V
4 -14 V
3 -14 V
4 -14 V
3 -14 V
3 -14 V
4 -14 V
3 -14 V
3 -14 V
4 -14 V
3 -14 V
3 -13 V
4 -14 V
3 -13 V
4 -14 V
3 -13 V
3 -13 V
4 -14 V
3 -13 V
3 -13 V
4 -13 V
3 -13 V
3 -13 V
4 -13 V
3 -13 V
4 -12 V
3 -13 V
3 -13 V
4 -12 V
3 -13 V
3 -12 V
4 -13 V
3 -12 V
3 -12 V
4 -12 V
3 -12 V
4 -13 V
3 -12 V
3 -11 V
4 -12 V
3 -12 V
3 -12 V
4 -11 V
3 -12 V
3 -12 V
4 -11 V
3 -12 V
4 -11 V
3 -11 V
3 -11 V
4 -12 V
3 -11 V
3 -11 V
4 -11 V
3 -11 V
3 -10 V
4 -11 V
3 -11 V
4 -10 V
3 -11 V
3 -11 V
4 -10 V
3 -10 V
3 -11 V
4 -10 V
3 -10 V
3 -10 V
4 -10 V
stroke
2771 3415 M
3 -10 V
4 -10 V
3 -10 V
3 -10 V
4 -10 V
3 -9 V
3 -10 V
4 -10 V
3 -9 V
3 -10 V
4 -9 V
3 -9 V
4 -10 V
3 -9 V
3 -9 V
4 -9 V
3 -9 V
3 -9 V
4 -9 V
3 -8 V
3 -9 V
4 -9 V
3 -8 V
4 -9 V
3 -8 V
3 -9 V
4 -8 V
3 -9 V
3 -8 V
4 -8 V
3 -8 V
3 -8 V
4 -8 V
3 -8 V
4 -8 V
3 -8 V
3 -7 V
4 -8 V
3 -8 V
3 -7 V
4 -8 V
3 -7 V
3 -7 V
4 -8 V
3 -7 V
4 -7 V
3 -7 V
3 -7 V
4 -7 V
3 -7 V
3 -7 V
4 -7 V
3 -7 V
3 -6 V
4 -7 V
3 -7 V
4 -6 V
3 -7 V
3 -6 V
4 -6 V
3 -7 V
3 -6 V
4 -6 V
3 -6 V
3 -6 V
4 -6 V
3 -6 V
4 -6 V
3 -6 V
3 -5 V
4 -6 V
3 -6 V
3 -5 V
4 -6 V
3 -5 V
3 -6 V
4 -5 V
3 -5 V
4 -6 V
3 -5 V
3 -5 V
4 -5 V
3 -5 V
3 -5 V
4 -5 V
3 -5 V
3 -4 V
4 -5 V
3 -5 V
4 -4 V
3 -5 V
3 -4 V
4 -5 V
3 -4 V
3 -5 V
4 -4 V
3 -4 V
3 -4 V
4 -4 V
3 -5 V
4 -4 V
3 -4 V
3 -3 V
4 -4 V
stroke
3121 2704 M
3 -4 V
3 -4 V
4 -4 V
3 -3 V
3 -4 V
4 -4 V
3 -3 V
4 -4 V
3 -3 V
3 -3 V
4 -4 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -4 V
4 -3 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -2 V
3 -3 V
3 -2 V
4 -3 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -3 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -2 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
3 -2 V
4 -1 V
3 -2 V
4 -2 V
3 -1 V
3 -2 V
4 -1 V
3 -2 V
3 -1 V
4 -1 V
3 -2 V
3 -1 V
4 -1 V
3 -2 V
4 -1 V
3 -1 V
3 -1 V
4 -1 V
3 -1 V
3 -2 V
4 -1 V
3 -1 V
3 -1 V
4 -1 V
3 0 V
4 -1 V
3 -1 V
3 -1 V
4 -1 V
3 -1 V
3 0 V
4 -1 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 0 V
3 -1 V
stroke
3470 2523 M
4 0 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 0 V
3 1 V
4 0 V
3 0 V
4 0 V
3 0 V
3 0 V
4 0 V
3 1 V
3 0 V
stroke
3820 2522 M
4 0 V
3 0 V
3 1 V
4 0 V
3 0 V
4 0 V
3 1 V
3 0 V
4 1 V
3 0 V
3 1 V
4 0 V
3 1 V
3 0 V
4 1 V
3 1 V
4 1 V
3 0 V
3 1 V
4 1 V
3 1 V
3 1 V
4 1 V
3 1 V
3 2 V
4 1 V
3 1 V
4 2 V
3 1 V
3 2 V
4 1 V
3 2 V
3 2 V
4 2 V
3 2 V
3 2 V
4 2 V
3 2 V
4 2 V
3 3 V
3 3 V
4 2 V
3 3 V
3 3 V
4 3 V
3 3 V
3 4 V
4 3 V
3 4 V
4 4 V
3 3 V
3 5 V
4 4 V
3 4 V
3 5 V
4 5 V
3 5 V
3 5 V
4 5 V
3 6 V
4 5 V
3 6 V
3 7 V
4 6 V
3 7 V
3 6 V
4 8 V
3 7 V
3 8 V
4 7 V
3 9 V
4 8 V
3 9 V
3 9 V
4 9 V
3 10 V
3 10 V
4 10 V
3 11 V
3 11 V
4 11 V
3 11 V
4 13 V
3 12 V
3 13 V
4 13 V
3 14 V
3 14 V
4 14 V
3 15 V
3 15 V
4 16 V
3 16 V
4 17 V
3 17 V
3 18 V
4 19 V
3 18 V
3 20 V
4 20 V
3 20 V
3 21 V
4 22 V
3 22 V
stroke
4170 3198 M
4 23 V
3 24 V
3 24 V
4 25 V
3 25 V
3 26 V
4 27 V
3 28 V
3 28 V
4 30 V
3 29 V
4 31 V
3 32 V
3 32 V
4 33 V
3 34 V
3 35 V
4 36 V
3 37 V
3 38 V
4 38 V
3 40 V
4 41 V
3 41 V
3 43 V
4 44 V
3 45 V
3 46 V
4 47 V
3 48 V
3 50 V
4 50 V
3 52 V
4 53 V
3 55 V
3 55 V
4 57 V
3 58 V
3 60 V
3 42 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 3233 M
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
stroke
581 3196 M
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
stroke
931 3156 M
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
stroke
1281 3113 M
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
4 0 V
stroke
1631 3067 M
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
stroke
1980 3016 M
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 -1 V
4 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
3 -1 V
4 0 V
3 -1 V
3 0 V
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stroke
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3 -7 V
3 -6 V
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stroke
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3 -6 V
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3 -5 V
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4 -4 V
3 -4 V
3 -4 V
4 -4 V
3 -4 V
3 -4 V
4 -4 V
3 -4 V
4 -4 V
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3 -3 V
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3 -3 V
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3 -3 V
3 -3 V
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4 -3 V
3 -3 V
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stroke
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3 -3 V
4 -3 V
3 -3 V
3 -3 V
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3 -4 V
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4 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -3 V
3 -2 V
3 -3 V
4 -3 V
3 -3 V
4 -3 V
3 -3 V
3 -3 V
4 -2 V
3 -3 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 3231 M
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4 -1 V
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3 -1 V
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3 0 V
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4 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 0 V
3 -1 V
3 0 V
4 -1 V
3 0 V
stroke
581 3194 M
3 0 V
4 -1 V
3 0 V
4 0 V
3 -1 V
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4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
3 0 V
4 -1 V
3 0 V
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atomic/examples/paw_examples/reference/Be.out0000644000077300007730000001630612341332535022151 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:27 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Be                                                                         

     atomic number is  4.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -7.8052        -3.9026      -106.1956
     2 0     2S 1( 2.00)        -0.4122        -0.2061        -5.6089
     2 1     2P 1( 0.00)        -0.1484        -0.0742        -2.0196

     eps = 7.1E-15  iter = 25

     Etot =     -29.260119 Ry,     -14.630059 Ha,    -398.104165 eV

     Ekin =      29.116605 Ry,      14.558302 Ha,     396.151557 eV
     Encl =     -67.276014 Ry,     -33.638007 Ha,    -915.336715 eV
     Eh   =      14.337510 Ry,       7.168755 Ha,     195.071744 eV
     Exc  =      -5.438220 Ry,      -2.719110 Ha,     -73.990750 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.4209   =    0.2417  r(max) =   0.2661
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   2.6039   =    8.1486  r(max) =   2.0415
     s(2P/2P) =  1.000000   =   3.2182   =   13.2379  r(max) =   2.2846

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.6000

      Computing core charge for nlcc: 

       r > 1.40 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.26


      Wfc   2S  rcut= 1.512  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.590  Estimated cut-off energy=    16.59 Ry


      Wfc   2S  rcut= 1.512  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.590  Estimated cut-off energy=    18.86 Ry


      Wfc   2P  rcut= 1.512  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.590  Estimated cut-off energy=    28.77 Ry


      Wfc   2P  rcut= 1.512  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.590  Estimated cut-off energy=    29.20 Ry

      The bmat matrix
     0.27995     0.43308     0.00000     0.00000
     0.41051     0.64009     0.00000     0.00000
     0.00000     0.00000    -0.02217    -0.03323
     0.00000     0.00000    -0.03103    -0.04646

      The bmat + epsilon qq matrix
     0.28319     0.41717     0.00000     0.00000
     0.41675     0.61087     0.00000     0.00000
     0.00000     0.00000    -0.02305    -0.03234
     0.00000     0.00000    -0.03234    -0.04515

      The qq matrix
    -0.00785    -0.01515     0.00000     0.00000
    -0.01515    -0.02783     0.00000     0.00000
     0.00000     0.00000     0.00596     0.00883
     0.00000     0.00000     0.00883     0.01306


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.0079
         2  0:  1  0 -0.0154
         2  0:  2  0 -0.0278
         3  1:  1  0  0.0000  0.0142
         3  1:  2  0  0.0000  0.0190
         3  1:  3  1  0.0060  0.0000  0.0023
         4  1:  1  0  0.0000  0.0200
         4  1:  2  0  0.0000  0.0268
         4  1:  3  1  0.0088  0.0000  0.0036
         4  1:  4  1  0.0131  0.0000  0.0054
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  27.68 Ry

     Estimated PAW energy =   -6.542327 Ryd

     The PAW screened D coefficients
     0.28319     0.41687     0.00000     0.00000
     0.41687     0.61087     0.00000     0.00000
     0.00000     0.00000    -0.02305    -0.03234
     0.00000     0.00000    -0.03234    -0.04515

     The PAW descreened D coefficients (US)
     0.30124     0.41767     0.00000     0.00000
     0.41767     0.57829     0.00000     0.00000
     0.00000     0.00000     0.01327     0.02119
     0.00000     0.00000     0.02119     0.03364

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Be                                                                         

     atomic number is  4.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)        -7.8052        -3.9026      -106.1956
     2 0     2S 1( 2.00)        -0.4122        -0.2061        -5.6089
     2 1     2P 1( 0.00)        -0.1484        -0.0742        -2.0196

     eps = 7.1E-15  iter = 25

     Etot =     -29.260119 Ry,     -14.630059 Ha,    -398.104165 eV

     Ekin =      29.116605 Ry,      14.558302 Ha,     396.151557 eV
     Encl =     -67.276014 Ry,     -33.638007 Ha,    -915.336715 eV
     Eh   =      14.337510 Ry,       7.168755 Ha,     195.071744 eV
     Exc  =      -5.438220 Ry,      -2.719110 Ha,     -73.990750 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.4209   =    0.2417  r(max) =   0.2661
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   2.6039   =    8.1486  r(max) =   2.0415
     s(2P/2P) =  1.000000   =   3.2182   =   13.2379  r(max) =   2.2846

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.64046
     Computing logarithmic derivative in   1.64046
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Be                                                                         

     atomic number is  4.00   valence charge is  2.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -0.41224       -0.41224        0.00000
     2 1     2P   1( 0.00)       -0.14844       -0.14843       -0.00000

     eps = 4.8E-17  iter =  3

     Etot =     -29.260119 Ry,     -14.630059 Ha,    -398.104165 eV
     Etotps =    -6.542327 Ry,      -3.271164 Ha,     -89.012888 eV

     Ekin =       2.256327 Ry,       1.128163 Ha,      30.698884 eV
     Encl =      -4.757381 Ry,      -2.378690 Ha,     -64.727460 eV
     Ehrt =       1.396948 Ry,       0.698474 Ha,      19.006441 eV
     Ecxc =      -5.438221 Ry,      -2.719110 Ha,     -73.990753 eV
     (Ecc =      -0.171799 Ry,      -0.085900 Ha,      -2.337448 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Cl-dlog.ps0000644000077300007730000016774312341332535022733 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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/LT5 { PL [4 dl 3 dl 1 dl 3 dl] 1 1 0 DL } def
/LT6 { PL [2 dl 2 dl 2 dl 4 dl] 0 0 0 DL } def
/LT7 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 1 0.3 0 DL } def
/LT8 { PL [2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 2 dl 4 dl] 0.5 0.5 0.5 DL } def
/Pnt { stroke [] 0 setdash
   gsave 1 setlinecap M 0 0 V stroke grestore } def
/Dia { stroke [] 0 setdash 2 copy vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke
  Pnt } def
/Pls { stroke [] 0 setdash vpt sub M 0 vpt2 V
  currentpoint stroke M
  hpt neg vpt neg R hpt2 0 V stroke
  } def
/Box { stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke
  Pnt } def
/Crs { stroke [] 0 setdash exch hpt sub exch vpt add M
  hpt2 vpt2 neg V currentpoint stroke M
  hpt2 neg 0 R hpt2 vpt2 V stroke } def
/TriU { stroke [] 0 setdash 2 copy vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke
  Pnt  } def
/Star { 2 copy Pls Crs } def
/BoxF { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V  hpt2 0 V  0 vpt2 V
  hpt2 neg 0 V  closepath fill } def
/TriUF { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath fill } def
/TriD { stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke
  Pnt  } def
/TriDF { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath fill} def
/DiaF { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath fill } def
/Pent { stroke [] 0 setdash 2 copy gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore Pnt } def
/PentF { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath fill grestore } def
/Circle { stroke [] 0 setdash 2 copy
  hpt 0 360 arc stroke Pnt } def
/CircleF { stroke [] 0 setdash hpt 0 360 arc fill } def
/C0 { BL [] 0 setdash 2 copy moveto vpt 90 450  arc } bind def
/C1 { BL [] 0 setdash 2 copy        moveto
       2 copy  vpt 0 90 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C2 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C3 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C4 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C5 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 90 arc
       2 copy moveto
       2 copy  vpt 180 270 arc closepath fill
               vpt 0 360 arc } bind def
/C6 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 90 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C7 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 0 270 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C8 { BL [] 0 setdash 2 copy moveto
      2 copy vpt 270 360 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C9 { BL [] 0 setdash 2 copy moveto
      2 copy  vpt 270 450 arc closepath fill
              vpt 0 360 arc closepath } bind def
/C10 { BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
       2 copy moveto
       2 copy vpt 90 180 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C11 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 0 180 arc closepath fill
       2 copy moveto
       2 copy  vpt 270 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C12 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C13 { BL [] 0 setdash  2 copy moveto
       2 copy  vpt 0 90 arc closepath fill
       2 copy moveto
       2 copy  vpt 180 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/C14 { BL [] 0 setdash 2 copy moveto
       2 copy  vpt 90 360 arc closepath fill
               vpt 0 360 arc } bind def
/C15 { BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
               vpt 0 360 arc closepath } bind def
/Rec   { newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
       neg 0 rlineto closepath } bind def
/Square { dup Rec } bind def
/Bsquare { vpt sub exch vpt sub exch vpt2 Square } bind def
/S0 { BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare } bind def
/S1 { BL [] 0 setdash 2 copy vpt Square fill Bsquare } bind def
/S2 { BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S3 { BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare } bind def
/S4 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S5 { BL [] 0 setdash 2 copy 2 copy vpt Square fill
       exch vpt sub exch vpt sub vpt Square fill Bsquare } bind def
/S6 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S7 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
       2 copy vpt Square fill
       Bsquare } bind def
/S8 { BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare } bind def
/S9 { BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare } bind def
/S10 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
       Bsquare } bind def
/S11 { BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
       Bsquare } bind def
/S12 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare } bind def
/S13 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy vpt Square fill Bsquare } bind def
/S14 { BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
       2 copy exch vpt sub exch vpt Square fill Bsquare } bind def
/S15 { BL [] 0 setdash 2 copy Bsquare fill Bsquare } bind def
/D0 { gsave translate 45 rotate 0 0 S0 stroke grestore } bind def
/D1 { gsave translate 45 rotate 0 0 S1 stroke grestore } bind def
/D2 { gsave translate 45 rotate 0 0 S2 stroke grestore } bind def
/D3 { gsave translate 45 rotate 0 0 S3 stroke grestore } bind def
/D4 { gsave translate 45 rotate 0 0 S4 stroke grestore } bind def
/D5 { gsave translate 45 rotate 0 0 S5 stroke grestore } bind def
/D6 { gsave translate 45 rotate 0 0 S6 stroke grestore } bind def
/D7 { gsave translate 45 rotate 0 0 S7 stroke grestore } bind def
/D8 { gsave translate 45 rotate 0 0 S8 stroke grestore } bind def
/D9 { gsave translate 45 rotate 0 0 S9 stroke grestore } bind def
/D10 { gsave translate 45 rotate 0 0 S10 stroke grestore } bind def
/D11 { gsave translate 45 rotate 0 0 S11 stroke grestore } bind def
/D12 { gsave translate 45 rotate 0 0 S12 stroke grestore } bind def
/D13 { gsave translate 45 rotate 0 0 S13 stroke grestore } bind def
/D14 { gsave translate 45 rotate 0 0 S14 stroke grestore } bind def
/D15 { gsave translate 45 rotate 0 0 S15 stroke grestore } bind def
/DiaE { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V closepath stroke } def
/BoxE { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V closepath stroke } def
/TriUE { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V closepath stroke } def
/TriDE { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V closepath stroke } def
/PentE { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  closepath stroke grestore } def
/CircE { stroke [] 0 setdash 
  hpt 0 360 arc stroke } def
/Opaque { gsave closepath 1 setgray fill grestore 0 setgray closepath } def
/DiaW { stroke [] 0 setdash vpt add M
  hpt neg vpt neg V hpt vpt neg V
  hpt vpt V hpt neg vpt V Opaque stroke } def
/BoxW { stroke [] 0 setdash exch hpt sub exch vpt add M
  0 vpt2 neg V hpt2 0 V 0 vpt2 V
  hpt2 neg 0 V Opaque stroke } def
/TriUW { stroke [] 0 setdash vpt 1.12 mul add M
  hpt neg vpt -1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt 1.62 mul V Opaque stroke } def
/TriDW { stroke [] 0 setdash vpt 1.12 mul sub M
  hpt neg vpt 1.62 mul V
  hpt 2 mul 0 V
  hpt neg vpt -1.62 mul V Opaque stroke } def
/PentW { stroke [] 0 setdash gsave
  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
  Opaque stroke grestore } def
/CircW { stroke [] 0 setdash 
  hpt 0 360 arc Opaque stroke } def
/BoxFill { gsave Rec 1 setgray fill grestore } def
/BoxColFill {
  gsave Rec
  /Fillden exch def
  currentrgbcolor
  /ColB exch def /ColG exch def /ColR exch def
  /ColR ColR Fillden mul Fillden sub 1 add def
  /ColG ColG Fillden mul Fillden sub 1 add def
  /ColB ColB Fillden mul Fillden sub 1 add def
  ColR ColG ColB setrgbcolor
  fill grestore } def
%
% PostScript Level 1 Pattern Fill routine
% Usage: x y w h s a XX PatternFill
%	x,y = lower left corner of box to be filled
%	w,h = width and height of box
%	  a = angle in degrees between lines and x-axis
%	 XX = 0/1 for no/yes cross-hatch
%
/PatternFill { gsave /PFa [ 9 2 roll ] def
    PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
    PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
    gsave 1 setgray fill grestore clip
    currentlinewidth 0.5 mul setlinewidth
    /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
    0 0 M PFa 5 get rotate PFs -2 div dup translate
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 M 0 PFs V } for
    0 PFa 6 get ne {
	0 1 PFs PFa 4 get div 1 add floor cvi
	{ PFa 4 get mul 0 2 1 roll M PFs 0 V } for
    } if
    stroke grestore } def
%
/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
currentdict end definefont pop
end
%%EndProlog
%%Page: 1 1
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newpath
(Helvetica) findfont 140 scalefont setfont
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LTb
238 280 M
0 63 V
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LTb
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(log deriv \(pseudo\) - s: l=0) Rshow
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6395 4627 M
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238 2785 M
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stroke
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8 -6 V
8 -6 V
9 -6 V
stroke
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8 -8 V
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8 -30 V
9 -31 V
8 -32 V
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8 -41 V
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8 -56 V
4 -23 V
866 4480 R
5 -23 V
9 -33 V
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stroke
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8 -7 V
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8 -7 V
9 -7 V
8 -6 V
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8 -7 V
9 -6 V
8 -6 V
8 -5 V
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9 -5 V
8 -5 V
9 -6 V
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8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
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8 -5 V
8 -4 V
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8 -5 V
stroke
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9 -4 V
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8 -4 V
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8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
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8 -4 V
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8 -4 V
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9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -3 V
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8 -3 V
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8 -2 V
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8 -2 V
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8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
stroke
6322 3080 M
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
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9 -2 V
8 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
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8 -2 V
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8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
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8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -2 V
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8 -2 V
9 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2785 M
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
stroke
1096 2667 M
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
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8 -1 V
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8 -2 V
8 -1 V
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8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
stroke
1972 2481 M
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
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8 -4 V
9 -4 V
8 -3 V
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9 -4 V
8 -5 V
9 -4 V
8 -4 V
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8 -5 V
8 -4 V
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8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
stroke
2847 2083 M
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
9 -13 V
8 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -15 V
8 -15 V
9 -16 V
8 -16 V
9 -16 V
8 -17 V
8 -17 V
9 -17 V
8 -18 V
9 -18 V
8 -19 V
9 -19 V
8 -19 V
8 -21 V
9 -20 V
8 -21 V
9 -22 V
8 -23 V
8 -23 V
9 -23 V
8 -24 V
9 -25 V
8 -26 V
9 -27 V
8 -27 V
8 -28 V
9 -29 V
8 -30 V
9 -31 V
8 -32 V
8 -33 V
9 -34 V
8 -35 V
9 -37 V
8 -37 V
9 -40 V
8 -40 V
8 -43 V
9 -43 V
8 -46 V
9 -47 V
8 -50 V
8 -51 V
9 -54 V
8 -56 V
4 -23 V
866 4480 R
5 -23 V
9 -33 V
8 -32 V
9 -31 V
8 -29 V
9 -29 V
8 -28 V
stroke
4572 4555 M
8 -28 V
9 -26 V
8 -26 V
9 -25 V
8 -24 V
8 -24 V
9 -22 V
8 -23 V
9 -22 V
8 -21 V
9 -20 V
8 -20 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
9 -16 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
8 -13 V
9 -14 V
8 -12 V
9 -13 V
8 -12 V
9 -13 V
8 -11 V
8 -12 V
9 -12 V
8 -11 V
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8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
stroke
5447 3409 M
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
stroke
6322 3083 M
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
443 4760 M
5 -16 V
9 -24 V
8 -23 V
9 -23 V
8 -23 V
8 -22 V
9 -23 V
8 -22 V
9 -23 V
8 -22 V
9 -22 V
8 -22 V
8 -22 V
9 -22 V
8 -21 V
9 -22 V
8 -21 V
8 -21 V
9 -21 V
8 -21 V
9 -21 V
8 -20 V
9 -21 V
8 -20 V
8 -20 V
9 -20 V
8 -20 V
9 -20 V
8 -20 V
8 -19 V
9 -20 V
8 -19 V
9 -19 V
8 -19 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -19 V
9 -18 V
8 -18 V
8 -18 V
9 -18 V
8 -17 V
9 -18 V
8 -17 V
9 -18 V
8 -17 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -17 V
8 -16 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
8 -15 V
9 -16 V
8 -15 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -15 V
8 -14 V
9 -15 V
8 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -14 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -13 V
9 -12 V
8 -12 V
8 -11 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -12 V
9 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -10 V
stroke
1298 3055 M
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
2174 2528 M
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
8 1 V
9 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
8 1 V
9 1 V
stroke
3049 2583 M
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
stroke
3924 2532 M
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 1 V
8 2 V
9 1 V
8 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 2 V
8 3 V
9 3 V
8 3 V
8 3 V
9 3 V
8 3 V
9 4 V
8 3 V
9 4 V
8 4 V
8 4 V
9 5 V
8 4 V
9 5 V
8 4 V
8 5 V
9 6 V
8 5 V
9 5 V
8 6 V
8 6 V
9 6 V
8 6 V
9 7 V
8 6 V
9 7 V
8 7 V
8 7 V
9 8 V
8 8 V
9 8 V
8 8 V
8 8 V
9 9 V
8 9 V
9 9 V
8 9 V
9 10 V
8 10 V
8 10 V
9 10 V
8 11 V
9 11 V
8 11 V
8 11 V
9 12 V
8 12 V
9 12 V
8 13 V
9 13 V
8 13 V
8 13 V
9 14 V
8 14 V
stroke
4799 2962 M
9 15 V
8 15 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
9 17 V
8 17 V
8 18 V
9 17 V
8 19 V
9 18 V
8 19 V
8 19 V
9 20 V
8 20 V
9 21 V
8 20 V
9 22 V
8 21 V
8 22 V
9 23 V
8 23 V
9 23 V
8 24 V
8 24 V
9 25 V
8 25 V
9 25 V
8 26 V
9 27 V
8 27 V
8 27 V
9 28 V
8 28 V
9 29 V
8 29 V
8 30 V
9 30 V
8 31 V
9 32 V
8 31 V
8 33 V
9 33 V
8 33 V
9 34 V
8 34 V
9 35 V
8 36 V
8 36 V
9 37 V
8 37 V
9 38 V
8 38 V
8 39 V
9 40 V
8 40 V
9 41 V
8 41 V
9 42 V
8 43 V
8 43 V
9 44 V
7 36 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2864 M
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2779 M
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
stroke
1972 2666 M
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2496 M
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
stroke
3722 2166 M
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
8 -14 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
8 -16 V
9 -17 V
8 -17 V
9 -18 V
8 -18 V
9 -18 V
8 -19 V
8 -20 V
9 -19 V
8 -21 V
9 -21 V
8 -21 V
8 -22 V
9 -23 V
8 -23 V
9 -24 V
8 -25 V
8 -25 V
9 -26 V
8 -27 V
9 -27 V
8 -29 V
9 -29 V
8 -30 V
8 -32 V
9 -32 V
8 -33 V
stroke
4597 853 M
9 -35 V
8 -35 V
8 -37 V
9 -38 V
8 -40 V
9 -41 V
8 -42 V
9 -44 V
8 -46 V
8 -48 V
9 -50 V
8 -52 V
9 -54 V
1 -11 V
881 4480 R
1 -3 V
9 -35 V
8 -33 V
9 -31 V
8 -31 V
8 -30 V
9 -30 V
8 -28 V
9 -27 V
8 -27 V
8 -26 V
9 -25 V
8 -24 V
9 -24 V
8 -23 V
9 -23 V
8 -22 V
8 -21 V
9 -21 V
8 -20 V
9 -20 V
8 -19 V
8 -19 V
9 -19 V
8 -18 V
9 -17 V
8 -17 V
8 -17 V
9 -17 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -13 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -11 V
8 -11 V
9 -11 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
stroke
6331 3500 M
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2864 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
stroke
1096 2779 M
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
stroke
1972 2666 M
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
stroke
2847 2496 M
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
stroke
3722 2166 M
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
8 -15 V
9 -15 V
8 -16 V
9 -15 V
8 -16 V
8 -17 V
9 -17 V
8 -17 V
9 -18 V
8 -18 V
9 -18 V
8 -19 V
8 -19 V
9 -20 V
8 -21 V
9 -21 V
8 -21 V
8 -22 V
9 -23 V
8 -23 V
9 -24 V
8 -24 V
8 -26 V
9 -26 V
8 -26 V
9 -28 V
8 -28 V
9 -30 V
8 -30 V
8 -31 V
9 -32 V
8 -33 V
stroke
4597 854 M
9 -35 V
8 -35 V
8 -37 V
9 -38 V
8 -40 V
9 -40 V
8 -43 V
9 -44 V
8 -46 V
8 -47 V
9 -50 V
8 -52 V
9 -54 V
2 -13 V
885 4480 R
5 -20 V
8 -33 V
9 -32 V
8 -31 V
8 -30 V
9 -30 V
8 -28 V
9 -28 V
8 -27 V
8 -26 V
9 -25 V
8 -24 V
9 -24 V
8 -24 V
9 -22 V
8 -22 V
8 -22 V
9 -21 V
8 -20 V
9 -20 V
8 -20 V
8 -19 V
9 -18 V
8 -18 V
9 -18 V
8 -17 V
8 -17 V
9 -17 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -15 V
9 -14 V
8 -14 V
9 -13 V
8 -14 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -12 V
9 -12 V
8 -12 V
8 -11 V
9 -11 V
8 -12 V
9 -10 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
stroke
6339 3506 M
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
238 3400 M
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
stroke
1096 2863 M
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
stroke
1972 2591 M
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
stroke
2847 2521 M
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
stroke
3722 2521 M
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 0 V
8 1 V
9 0 V
8 1 V
8 1 V
9 0 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 0 V
9 1 V
8 1 V
8 1 V
9 1 V
8 1 V
9 1 V
8 1 V
8 1 V
9 2 V
8 1 V
9 1 V
8 1 V
9 2 V
8 1 V
8 1 V
9 2 V
8 1 V
stroke
4597 2558 M
9 2 V
8 1 V
8 2 V
9 2 V
8 1 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 2 V
8 3 V
9 2 V
8 3 V
8 2 V
9 3 V
8 3 V
9 3 V
8 2 V
8 3 V
9 3 V
8 4 V
9 3 V
8 3 V
9 3 V
8 4 V
8 3 V
9 4 V
8 4 V
9 3 V
8 4 V
8 4 V
9 4 V
8 4 V
9 4 V
8 4 V
9 5 V
8 4 V
8 5 V
9 4 V
8 5 V
9 5 V
8 5 V
8 5 V
9 5 V
8 5 V
9 5 V
8 6 V
9 5 V
8 6 V
8 5 V
9 6 V
8 6 V
9 6 V
8 6 V
8 7 V
9 6 V
8 7 V
9 6 V
8 7 V
8 7 V
9 7 V
8 7 V
9 7 V
8 8 V
9 7 V
8 8 V
8 8 V
9 8 V
8 8 V
9 8 V
8 8 V
8 9 V
9 8 V
8 9 V
9 9 V
8 9 V
9 9 V
8 10 V
8 9 V
9 10 V
8 10 V
9 10 V
8 10 V
8 10 V
9 11 V
8 10 V
9 11 V
8 11 V
9 11 V
8 11 V
8 12 V
9 12 V
8 11 V
9 13 V
8 12 V
8 12 V
stroke
5472 3157 M
9 13 V
8 12 V
9 13 V
8 14 V
9 13 V
8 13 V
8 14 V
9 14 V
8 14 V
9 15 V
8 14 V
8 15 V
9 15 V
8 15 V
9 15 V
8 16 V
9 16 V
8 16 V
8 16 V
9 16 V
8 17 V
9 17 V
8 17 V
8 17 V
9 18 V
8 18 V
9 18 V
8 18 V
9 19 V
8 18 V
8 19 V
9 20 V
8 19 V
9 20 V
8 20 V
8 20 V
9 20 V
8 21 V
9 21 V
8 21 V
8 22 V
9 22 V
8 22 V
9 22 V
8 23 V
9 23 V
8 23 V
8 23 V
9 24 V
8 24 V
9 24 V
8 25 V
8 24 V
9 25 V
8 26 V
9 25 V
8 26 V
9 27 V
8 26 V
8 27 V
9 27 V
8 28 V
9 27 V
8 29 V
8 28 V
9 29 V
8 29 V
9 29 V
8 30 V
9 30 V
8 30 V
8 30 V
9 31 V
8 32 V
9 31 V
3 13 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2968 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2906 M
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2833 M
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
stroke
2847 2741 M
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
stroke
3722 2616 M
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
stroke
4597 2414 M
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
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stroke
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761 4480 R
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1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 2967 M
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stroke
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stroke
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stroke
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stroke
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8 -8 V
9 -9 V
8 -9 V
8 -10 V
stroke
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8 -10 V
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8 -15 V
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8 -44 V
9 -46 V
8 -48 V
8 -50 V
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8 -55 V
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8 -61 V
8 -64 V
4 -26 V
696 4480 R
7 -39 V
9 -43 V
8 -42 V
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8 -23 V
9 -22 V
8 -22 V
9 -21 V
8 -20 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
238 2520 M
8 0 V
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stroke
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8 0 V
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stroke
3722 2520 M
8 0 V
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stroke
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9 0 V
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atomic/examples/paw_examples/reference/Cu-dlog.ps0000644000077300007730000015371112341332535022732 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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1.000 UP
2.500 UL
LT0
LTb
6311 4627 M
(log deriv \(pseudo\) - s: l=0) Rshow
LT0
6395 4627 M
399 0 V
238 2919 M
8 -1 V
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8 -1 V
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stroke
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9 -1 V
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stroke
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8 -1 V
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stroke
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stroke
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2 -38 V
373 4480 R
4 -38 V
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stroke
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stroke
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8 -2 V
9 -2 V
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stroke
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9 -3 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
1.000 UL
LT0
LTb
6311 4487 M
(log deriv \(all elec\) - s: l=0) Rshow
LT0
6395 4487 M
399 0 V
238 2919 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
9 -1 V
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9 -1 V
8 -1 V
8 -1 V
stroke
1096 2847 M
9 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
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8 -1 V
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stroke
2847 2612 M
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9 -6 V
8 -5 V
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stroke
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9 -86 V
8 -94 V
8 -103 V
9 -112 V
3 -43 V
373 4480 R
3 -27 V
8 -80 V
8 -75 V
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8 -64 V
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8 -53 V
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8 -35 V
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8 -32 V
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8 -29 V
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9 -27 V
8 -25 V
9 -25 V
stroke
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8 -23 V
9 -23 V
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8 -21 V
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8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
stroke
5826 2916 M
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
6701 2662 M
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
2108 4760 M
7 -31 V
8 -41 V
8 -40 V
9 -40 V
8 -40 V
9 -39 V
8 -39 V
9 -38 V
8 -38 V
8 -37 V
9 -37 V
8 -36 V
9 -36 V
8 -36 V
8 -35 V
9 -35 V
8 -34 V
9 -34 V
8 -34 V
9 -33 V
8 -32 V
8 -32 V
9 -32 V
8 -32 V
9 -31 V
8 -30 V
8 -30 V
9 -30 V
8 -29 V
9 -29 V
8 -28 V
9 -28 V
8 -28 V
8 -27 V
9 -27 V
8 -26 V
9 -26 V
8 -26 V
8 -25 V
9 -25 V
8 -24 V
9 -24 V
8 -24 V
9 -23 V
8 -23 V
8 -22 V
9 -22 V
8 -22 V
9 -21 V
8 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -20 V
8 -19 V
9 -18 V
8 -19 V
8 -18 V
9 -17 V
8 -17 V
9 -17 V
8 -17 V
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
9 -14 V
8 -15 V
8 -13 V
9 -14 V
8 -13 V
9 -13 V
8 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -5 V
stroke
2965 2599 M
8 -5 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 1 V
9 0 V
8 0 V
9 1 V
8 0 V
8 1 V
9 1 V
stroke
3840 2524 M
8 1 V
9 1 V
8 1 V
9 1 V
8 2 V
8 2 V
9 2 V
8 2 V
9 2 V
8 2 V
8 3 V
9 3 V
8 4 V
9 3 V
8 4 V
8 4 V
9 5 V
8 4 V
9 6 V
8 5 V
9 6 V
8 7 V
8 6 V
9 8 V
8 7 V
9 8 V
8 9 V
8 9 V
9 10 V
8 10 V
9 11 V
8 12 V
9 12 V
8 13 V
8 13 V
9 14 V
8 15 V
9 16 V
8 16 V
8 18 V
9 18 V
8 19 V
9 20 V
8 20 V
9 22 V
8 23 V
8 23 V
9 25 V
8 26 V
9 27 V
8 28 V
8 29 V
9 30 V
8 32 V
9 33 V
8 34 V
9 35 V
8 37 V
8 38 V
9 40 V
8 41 V
9 43 V
8 44 V
8 46 V
9 47 V
8 49 V
9 51 V
8 52 V
9 54 V
8 56 V
8 58 V
9 60 V
8 62 V
9 64 V
8 65 V
8 68 V
9 70 V
8 72 V
9 74 V
8 77 V
8 79 V
9 81 V
8 83 V
1 4 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2944 M
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2879 M
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2799 M
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2694 M
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2531 M
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
stroke
4597 2138 M
9 -7 V
8 -7 V
8 -8 V
9 -8 V
8 -7 V
9 -8 V
8 -9 V
9 -8 V
8 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -18 V
8 -18 V
8 -19 V
9 -19 V
8 -20 V
9 -21 V
8 -21 V
9 -22 V
8 -23 V
8 -24 V
9 -25 V
8 -26 V
9 -27 V
8 -28 V
8 -29 V
9 -31 V
8 -32 V
9 -33 V
8 -35 V
9 -37 V
8 -39 V
8 -40 V
9 -43 V
8 -45 V
9 -47 V
8 -50 V
8 -54 V
9 -56 V
8 -60 V
9 -64 V
8 -68 V
8 -73 V
9 -78 V
8 -84 V
9 -91 V
5 -61 V
447 4480 R
2 -18 V
9 -72 V
8 -66 V
8 -63 V
9 -58 V
8 -55 V
9 -53 V
8 -49 V
9 -46 V
8 -45 V
8 -42 V
9 -39 V
8 -38 V
9 -37 V
8 -34 V
8 -33 V
9 -32 V
8 -30 V
9 -29 V
8 -28 V
8 -27 V
9 -25 V
8 -25 V
9 -24 V
8 -23 V
9 -22 V
8 -21 V
8 -21 V
9 -20 V
8 -19 V
9 -19 V
stroke
5902 3647 M
8 -18 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -15 V
9 -15 V
8 -15 V
8 -14 V
9 -14 V
8 -14 V
9 -13 V
8 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -7 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
stroke
6777 2875 M
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2946 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2880 M
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
stroke
1972 2800 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2694 M
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
stroke
3722 2531 M
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -7 V
8 -7 V
stroke
4597 2139 M
9 -8 V
8 -7 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -14 V
9 -15 V
8 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -20 V
8 -21 V
9 -22 V
8 -23 V
8 -23 V
9 -25 V
8 -25 V
9 -26 V
8 -28 V
8 -29 V
9 -29 V
8 -32 V
9 -32 V
8 -34 V
9 -36 V
8 -37 V
8 -39 V
9 -42 V
8 -43 V
9 -46 V
8 -48 V
8 -51 V
9 -54 V
8 -58 V
9 -61 V
8 -65 V
8 -69 V
9 -74 V
8 -79 V
9 -86 V
8 -92 V
2 -23 V
460 4480 R
1 -9 V
8 -69 V
9 -64 V
8 -61 V
9 -57 V
8 -53 V
9 -51 V
8 -48 V
8 -46 V
9 -43 V
8 -41 V
9 -39 V
8 -37 V
8 -36 V
9 -34 V
8 -32 V
9 -31 V
8 -30 V
8 -29 V
9 -27 V
8 -27 V
9 -25 V
8 -24 V
9 -24 V
8 -22 V
8 -22 V
9 -21 V
8 -21 V
9 -20 V
8 -19 V
stroke
5910 3698 M
8 -18 V
9 -18 V
8 -17 V
9 -17 V
8 -16 V
9 -16 V
8 -16 V
8 -15 V
9 -14 V
8 -14 V
9 -14 V
8 -13 V
8 -13 V
9 -13 V
8 -12 V
9 -13 V
8 -11 V
9 -12 V
8 -11 V
8 -11 V
9 -11 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -9 V
8 -8 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
stroke
6785 2929 M
9 -4 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
2229 4760 M
3 -15 V
9 -37 V
8 -37 V
9 -36 V
8 -36 V
9 -36 V
8 -35 V
8 -35 V
9 -35 V
8 -34 V
9 -34 V
8 -33 V
8 -33 V
9 -33 V
8 -33 V
9 -32 V
8 -32 V
9 -31 V
8 -31 V
8 -31 V
9 -30 V
8 -30 V
9 -30 V
8 -29 V
8 -29 V
9 -29 V
8 -28 V
9 -28 V
8 -28 V
9 -27 V
8 -27 V
8 -26 V
9 -27 V
8 -26 V
9 -25 V
8 -26 V
8 -24 V
9 -25 V
8 -24 V
9 -24 V
8 -24 V
9 -23 V
8 -23 V
8 -23 V
9 -22 V
8 -22 V
9 -21 V
8 -22 V
8 -21 V
9 -20 V
8 -21 V
9 -20 V
8 -20 V
9 -19 V
8 -19 V
8 -19 V
9 -18 V
8 -18 V
9 -18 V
8 -18 V
8 -17 V
9 -17 V
8 -17 V
9 -16 V
8 -16 V
8 -16 V
9 -15 V
8 -16 V
9 -15 V
8 -14 V
9 -15 V
8 -14 V
8 -13 V
9 -14 V
8 -13 V
9 -13 V
8 -13 V
8 -12 V
9 -12 V
8 -12 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -10 V
8 -9 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
8 -6 V
stroke
3082 2659 M
9 -7 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -5 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 0 V
9 0 V
8 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 1 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 -1 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 -1 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 -1 V
stroke
3958 2520 M
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 1 V
8 0 V
9 0 V
8 1 V
8 0 V
9 1 V
8 0 V
9 1 V
8 1 V
9 1 V
8 1 V
8 2 V
9 1 V
8 2 V
9 2 V
8 2 V
8 2 V
9 2 V
8 3 V
9 3 V
8 3 V
9 3 V
8 4 V
8 4 V
9 4 V
8 5 V
9 5 V
8 5 V
8 6 V
9 6 V
8 6 V
9 7 V
8 7 V
9 8 V
8 8 V
8 9 V
9 10 V
8 9 V
9 11 V
8 11 V
8 12 V
9 12 V
8 13 V
9 13 V
8 15 V
9 15 V
8 16 V
8 16 V
9 18 V
8 18 V
9 20 V
8 20 V
8 21 V
9 22 V
8 24 V
9 24 V
8 25 V
8 27 V
9 27 V
8 29 V
9 30 V
8 32 V
9 32 V
8 34 V
8 36 V
9 37 V
8 38 V
9 40 V
8 42 V
8 43 V
9 45 V
8 46 V
9 49 V
8 50 V
9 52 V
8 54 V
8 56 V
9 58 V
8 60 V
9 62 V
8 64 V
8 67 V
9 69 V
8 71 V
9 74 V
8 76 V
9 79 V
8 82 V
8 84 V
9 87 V
4 47 V
2.500 UL
LT2
LTb
6311 3787 M
(log deriv \(pseudo\) - d: l=2) Rshow
LT2
6395 3787 M
399 0 V
238 2982 M
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2922 M
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2849 M
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
stroke
2847 2737 M
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -7 V
9 -6 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -11 V
8 -11 V
9 -12 V
8 -14 V
8 -16 V
9 -17 V
8 -21 V
9 -23 V
8 -28 V
8 -33 V
9 -40 V
8 -49 V
9 -64 V
8 -83 V
8 -117 V
9 -174 V
8 -286 V
9 -562 V
4 -741 V
29 4480 R
0 -176 V
9 -630 V
8 -311 V
9 -184 V
8 -123 V
8 -88 V
9 -65 V
8 -52 V
9 -41 V
8 -34 V
9 -28 V
8 -24 V
8 -21 V
9 -18 V
8 -16 V
9 -14 V
8 -13 V
8 -11 V
9 -10 V
8 -10 V
9 -9 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
stroke
3730 2781 M
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
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8 -2 V
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8 -2 V
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stroke
4606 2591 M
8 -2 V
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8 -3 V
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8 -3 V
9 -3 V
8 -3 V
8 -3 V
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8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
stroke
5481 2362 M
8 -3 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
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8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
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8 -4 V
9 -5 V
8 -4 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -5 V
8 -6 V
9 -5 V
8 -6 V
9 -6 V
8 -5 V
8 -6 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -6 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -8 V
8 -8 V
9 -7 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -9 V
8 -10 V
8 -9 V
9 -10 V
8 -9 V
9 -10 V
8 -11 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -12 V
stroke
6356 1769 M
8 -11 V
9 -12 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -18 V
8 -17 V
9 -19 V
8 -18 V
9 -20 V
8 -19 V
8 -21 V
9 -21 V
8 -21 V
9 -22 V
8 -23 V
9 -24 V
8 -24 V
8 -25 V
9 -26 V
8 -27 V
9 -27 V
8 -29 V
8 -30 V
9 -30 V
8 -32 V
9 -33 V
8 -34 V
9 -35 V
8 -37 V
8 -38 V
9 -40 V
8 -42 V
9 -43 V
8 -45 V
8 -47 V
9 -50 V
8 -51 V
9 -54 V
8 -57 V
9 -60 V
8 -62 V
2 -18 V
1.000 UL
LT2
LTb
6311 3647 M
(log deriv \(all elec\) - d: l=2) Rshow
LT2
6395 3647 M
399 0 V
238 2982 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
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9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
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9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
stroke
1096 2922 M
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
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8 0 V
9 -1 V
8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
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9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
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8 0 V
8 -1 V
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9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
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8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
stroke
1972 2849 M
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
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8 -1 V
8 -1 V
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8 -1 V
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8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
stroke
2847 2737 M
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -7 V
9 -6 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -11 V
8 -11 V
9 -12 V
8 -14 V
8 -16 V
9 -17 V
8 -21 V
9 -23 V
8 -28 V
8 -33 V
9 -40 V
8 -49 V
9 -63 V
8 -84 V
8 -117 V
9 -174 V
8 -286 V
9 -562 V
4 -741 V
29 4480 R
0 -177 V
9 -630 V
8 -310 V
9 -185 V
8 -122 V
8 -88 V
9 -66 V
8 -51 V
9 -41 V
8 -34 V
9 -28 V
8 -24 V
8 -21 V
9 -18 V
8 -16 V
9 -14 V
8 -13 V
8 -11 V
9 -11 V
8 -9 V
9 -9 V
8 -8 V
9 -7 V
8 -7 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
stroke
3730 2781 M
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -2 V
8 -3 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -3 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
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8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
stroke
4606 2591 M
8 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
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8 -2 V
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8 -2 V
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8 -2 V
8 -2 V
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8 -2 V
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8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
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8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
9 -2 V
8 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
stroke
5481 2356 M
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -5 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -6 V
8 -7 V
9 -6 V
8 -7 V
9 -7 V
8 -7 V
9 -7 V
8 -8 V
8 -7 V
9 -8 V
8 -7 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -10 V
9 -10 V
8 -10 V
8 -10 V
9 -10 V
8 -11 V
9 -10 V
8 -11 V
9 -12 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
8 -13 V
9 -13 V
8 -14 V
9 -14 V
8 -15 V
stroke
6356 1671 M
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -16 V
9 -17 V
8 -18 V
8 -18 V
9 -18 V
8 -19 V
9 -20 V
8 -20 V
8 -21 V
9 -21 V
8 -22 V
9 -23 V
8 -24 V
9 -24 V
8 -25 V
8 -26 V
9 -28 V
8 -28 V
9 -29 V
8 -30 V
8 -31 V
9 -33 V
8 -34 V
9 -35 V
8 -37 V
9 -38 V
8 -41 V
8 -42 V
9 -43 V
8 -46 V
9 -49 V
8 -50 V
8 -53 V
9 -56 V
8 -59 V
9 -63 V
8 -66 V
9 -70 V
4 -36 V
1.000 UL
LT5
LTb
6311 3507 M
(Plane-wave exp. - d: l=2) Rshow
LT5
6395 3507 M
399 0 V
3058 4760 M
8 -122 V
8 -131 V
8 -129 V
9 -126 V
8 -123 V
9 -121 V
8 -118 V
9 -115 V
8 -111 V
8 -108 V
9 -104 V
8 -100 V
9 -96 V
8 -90 V
8 -86 V
9 -81 V
8 -75 V
9 -70 V
8 -63 V
9 -57 V
8 -51 V
8 -44 V
9 -37 V
8 -30 V
9 -23 V
8 -17 V
8 -9 V
9 -3 V
8 3 V
9 9 V
8 15 V
8 19 V
9 23 V
8 27 V
9 29 V
8 31 V
9 32 V
8 32 V
8 32 V
9 31 V
8 29 V
9 27 V
8 25 V
8 21 V
9 17 V
8 15 V
9 11 V
8 7 V
9 3 V
8 0 V
8 -3 V
9 -6 V
8 -9 V
9 -11 V
8 -14 V
8 -16 V
9 -18 V
8 -19 V
9 -20 V
8 -21 V
9 -22 V
8 -22 V
8 -22 V
9 -23 V
8 -22 V
9 -21 V
8 -21 V
8 -20 V
9 -19 V
8 -17 V
9 -17 V
8 -15 V
9 -14 V
8 -12 V
8 -10 V
9 -9 V
8 -7 V
9 -4 V
8 -3 V
8 -1 V
9 1 V
8 4 V
9 6 V
8 8 V
9 10 V
8 12 V
8 15 V
9 18 V
8 20 V
9 22 V
8 25 V
8 27 V
9 30 V
8 32 V
9 35 V
8 38 V
9 40 V
8 42 V
8 46 V
9 48 V
8 51 V
9 53 V
stroke
3916 3103 M
8 57 V
8 58 V
9 62 V
8 65 V
9 67 V
8 70 V
8 73 V
9 75 V
8 79 V
9 81 V
8 85 V
9 87 V
8 90 V
8 92 V
9 96 V
8 99 V
9 102 V
8 104 V
8 108 V
9 107 V
1.000 UL
LT6
238 2520 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
1.000 UL
LT6
LTb
6311 3367 M
(Plane Wave Expansion ~ 0.1%) Rshow
LT6
6395 3367 M
399 0 V
238 2744 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
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%%Trailer
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atomic/examples/paw_examples/reference/Fe.out0000644000077300007730000002657312341332535022164 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:35 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Fe                                                                         
     scalar relativistic calculation

     atomic number is 26.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -514.4114      -257.2057     -6998.9237
     2 0     2S 1( 2.00)       -60.2488       -30.1244      -819.7263
     2 1     2P 1( 6.00)       -51.3354       -25.6677      -698.4538
     3 0     3S 1( 2.00)        -6.9102        -3.4551       -94.0175
     3 1     3P 1( 6.00)        -4.4131        -2.2065       -60.0427
     4 0     4S 1( 2.00)        -0.3889        -0.1945        -5.2918
     3 2     3D 1( 6.00)        -0.5516        -0.2758        -7.5047
     4 1     4P 1( 0.00)        -0.0974        -0.0487        -1.3253

     eps = 9.3E-15  iter = 30

     Etot =   -2544.902152 Ry,   -1272.451076 Ha,  -34625.154677 eV

     Ekin =    2575.338904 Ry,    1287.669452 Ha,   35039.267749 eV
     Encl =   -6085.383177 Ry,   -3042.691589 Ha,  -82795.848789 eV
     Eh   =    1076.231728 Ry,     538.115864 Ha,   14642.877337 eV
     Exc  =    -111.089607 Ry,     -55.544804 Ha,   -1511.450975 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0585   =    0.0046  r(max) =   0.0385
     s(1S/2S) = -0.003170
     s(1S/3S) = -0.001166
     s(1S/4S) = -0.000293
     s(2S/2S) =  1.000000   =   0.2669   =    0.0841  r(max) =   0.2213
     s(2S/3S) = -0.000665
     s(2S/4S) = -0.000164
     s(2P/2P) =  1.000000   =   0.2355   =    0.0682  r(max) =   0.1790
     s(2P/3P) = -0.000526
     s(2P/4P) = -0.000086
     s(3S/3S) =  1.000000   =   0.8106   =    0.7587  r(max) =   0.6990
     s(3S/4S) = -0.000094
     s(3P/3P) =  1.000000   =   0.8577   =    0.8683  r(max) =   0.7167
     s(3P/4P) = -0.000052
     s(4S/4S) =  1.000000   =   2.9886   =   10.4166  r(max) =   2.4095
     s(3D/3D) =  1.000000   =   1.1409   =    1.7649  r(max) =   0.7078
     s(4P/4P) =  1.000000   =   4.4716   =   24.1572  r(max) =   3.3348

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local potential from pseudized AE potential:
      Matching radius rcloc =   2.2000
      Enforcing V''(0)=0 (lloc=-2)

      Local pseudo, rcloc= 2.208 Estimated cut-off energy=     6.57 Ry

      Computing core charge for nlcc: 

       r > 1.21 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   9.36


      Wfc   3D  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3D rcutus= 2.208  Estimated cut-off energy=    24.27 Ry


      Wfc   3D  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  3D rcutus= 2.208  Estimated cut-off energy=    28.10 Ry


      Wfc   4S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.208  Estimated cut-off energy=     8.87 Ry


      Wfc   4S  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  4S rcutus= 2.208  Estimated cut-off energy=     9.87 Ry


      Wfc   4P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.321  Estimated cut-off energy=    13.16 Ry


      Wfc   4P  rcut= 1.517  Using Troullier-Martins method 
      Wfc-us  4P rcutus= 2.321  Estimated cut-off energy=    13.90 Ry

      The bmat matrix
    -0.85366    -0.50354     0.00000     0.00000     0.00000     0.00000
    -0.44666    -0.26534     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.31719     0.69231     0.00000     0.00000
     0.00000     0.00000     0.62970     1.38245     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.06776     0.25807
     0.00000     0.00000     0.00000     0.00000     0.24968     0.95587

      The bmat + epsilon qq matrix
    -1.21832    -0.65359     0.00000     0.00000     0.00000     0.00000
    -0.65357    -0.35056     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.33394     0.66500     0.00000     0.00000
     0.00000     0.00000     0.66510     1.32504     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.06800     0.25091
     0.00000     0.00000     0.00000     0.00000     0.25107     0.92158

      The qq matrix
     0.66111     0.37512     0.00000     0.00000     0.00000     0.00000
     0.37512     0.21305     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000    -0.04306    -0.09104     0.00000     0.00000
     0.00000     0.00000    -0.09104    -0.19138     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000    -0.00252    -0.01432
     0.00000     0.00000     0.00000     0.00000    -0.01432    -0.06858


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  2:  1  2  0.6611  0.0000  0.4853  0.0000  0.5568
         2  2:  1  2  0.3751  0.0000  0.2689  0.0000  0.3010
         2  2:  2  2  0.2130  0.0000  0.1493  0.0000  0.1631
         3  0:  1  2  0.0000  0.0000  0.0710
         3  0:  2  2  0.0000  0.0000  0.0403
         3  0:  3  0 -0.0431
         4  0:  1  2  0.0000  0.0000  0.1255
         4  0:  2  2  0.0000  0.0000  0.0716
         4  0:  3  0 -0.0910
         4  0:  4  0 -0.1914
         5  1:  1  2  0.0000 -0.0742  0.0000 -0.0598
         5  1:  2  2  0.0000 -0.0418  0.0000 -0.0322
         5  1:  3  0  0.0000  0.0297
         5  1:  4  0  0.0000  0.0605
         5  1:  5  1 -0.0025  0.0000 -0.0233
         6  1:  1  2  0.0000 -0.2472  0.0000 -0.1898
         6  1:  2  2  0.0000 -0.1397  0.0000 -0.1024
         6  1:  3  0  0.0000  0.1143
         6  1:  4  0  0.0000  0.2321
         6  1:  5  1 -0.0141  0.0000 -0.0878
         6  1:  6  1 -0.0686  0.0000 -0.3290
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  18.43 Ry

     Estimated PAW energy = -141.047583 Ryd

     The PAW screened D coefficients
    -1.21832    -0.65357     0.00000     0.00000     0.00000     0.00000
    -0.65357    -0.35055     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.33394     0.66507     0.00000     0.00000
     0.00000     0.00000     0.66507     1.32503     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.06800     0.25105
     0.00000     0.00000     0.00000     0.00000     0.25105     0.92158

     The PAW descreened D coefficients (US)
    -1.29708    -0.70564     0.00000     0.00000     0.00000     0.00000
    -0.70564    -0.38426     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.13560     0.26777     0.00000     0.00000
     0.00000     0.00000     0.26777     0.52881     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.01984     0.07017
     0.00000     0.00000     0.00000     0.00000     0.07017     0.24264

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Fe                                                                         
     scalar relativistic calculation

     atomic number is 26.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -514.4114      -257.2057     -6998.9237
     2 0     2S 1( 2.00)       -60.2488       -30.1244      -819.7263
     2 1     2P 1( 6.00)       -51.3354       -25.6677      -698.4538
     3 0     3S 1( 2.00)        -6.9102        -3.4551       -94.0175
     3 1     3P 1( 6.00)        -4.4131        -2.2065       -60.0427
     4 0     4S 1( 2.00)        -0.3889        -0.1945        -5.2918
     3 2     3D 1( 6.00)        -0.5516        -0.2758        -7.5047
     4 1     4P 1( 0.00)        -0.0974        -0.0487        -1.3253

     eps = 9.3E-15  iter = 30

     Etot =   -2544.902152 Ry,   -1272.451076 Ha,  -34625.154677 eV

     Ekin =    2575.338904 Ry,    1287.669452 Ha,   35039.267749 eV
     Encl =   -6085.383177 Ry,   -3042.691589 Ha,  -82795.848789 eV
     Eh   =    1076.231728 Ry,     538.115864 Ha,   14642.877337 eV
     Exc  =    -111.089607 Ry,     -55.544804 Ha,   -1511.450975 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.0585   =    0.0046  r(max) =   0.0385
     s(1S/2S) = -0.003170
     s(1S/3S) = -0.001166
     s(1S/4S) = -0.000293
     s(2S/2S) =  1.000000   =   0.2669   =    0.0841  r(max) =   0.2213
     s(2S/3S) = -0.000665
     s(2S/4S) = -0.000164
     s(2P/2P) =  1.000000   =   0.2355   =    0.0682  r(max) =   0.1790
     s(2P/3P) = -0.000526
     s(2P/4P) = -0.000086
     s(3S/3S) =  1.000000   =   0.8106   =    0.7587  r(max) =   0.6990
     s(3S/4S) = -0.000094
     s(3P/3P) =  1.000000   =   0.8577   =    0.8683  r(max) =   0.7167
     s(3P/4P) = -0.000052
     s(4S/4S) =  1.000000   =   2.9886   =   10.4166  r(max) =   2.4095
     s(3D/3D) =  1.000000   =   1.1409   =    1.7649  r(max) =   0.7078
     s(4P/4P) =  1.000000   =   4.4716   =   24.1572  r(max) =   3.3348

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.30637
     Computing logarithmic derivative in   2.30637
     Computing the partial wave expansion 

     ---------------------- Testing the pseudopotential ----------------------

     Fe                                                                         
     scalar relativistic calculation

     atomic number is 26.00   valence charge is  8.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     3D   1( 6.00)       -0.55159       -0.55159       -0.00000
     1 0     4S   1( 2.00)       -0.38894       -0.38894        0.00000
     2 1     4P   1( 0.00)       -0.09741       -0.09741       -0.00000

     eps = 1.1E-15  iter =  4

     Etot =   -2544.902152 Ry,   -1272.451076 Ha,  -34625.154677 eV
     Etotps =  -141.047545 Ry,     -70.523773 Ha,   -1919.049449 eV

     Ekin =      89.326335 Ry,      44.663168 Ha,    1215.346601 eV
     Encl =    -159.597291 Ry,     -79.798645 Ha,   -2171.431568 eV
     Ehrt =      40.313006 Ry,      20.156503 Ha,     548.486347 eV
     Ecxc =    -111.089597 Ry,     -55.544798 Ha,   -1511.450829 eV
     (Ecc =     -17.240969 Ry,      -8.620485 Ha,    -234.575316 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/C.out0000644000077300007730000001630612341332535022005 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:38:29 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     C                                                                          

     atomic number is  6.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1073 r(mesh) = 100.30751 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -20.0841       -10.0421      -273.2581
     2 0     2S 1( 2.00)        -1.0098        -0.5049       -13.7391
     2 1     2P 1( 2.00)        -0.3887        -0.1944        -5.2887

     eps = 6.5E-15  iter = 35

     Etot =     -75.496826 Ry,     -37.748413 Ha,   -1027.186561 eV

     Ekin =      75.233266 Ry,      37.616633 Ha,    1023.600633 eV
     Encl =    -175.955969 Ry,     -87.977984 Ha,   -2394.002701 eV
     Eh   =      35.376248 Ry,      17.688124 Ha,     481.318334 eV
     Exc  =     -10.150371 Ry,      -5.075186 Ha,    -138.102827 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2708   =    0.0994  r(max) =   0.1730
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.5723   =    2.9943  r(max) =   1.2162
     s(2P/2P) =  1.000000   =   1.7997   =    4.2578  r(max) =   1.2011

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.1000

      Computing core charge for nlcc: 

       r > 0.81 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   0.40


      Wfc   2S  rcut= 1.008  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.295  Estimated cut-off energy=    26.88 Ry


      Wfc   2S  rcut= 1.008  Using Troullier-Martins method 
      Wfc-us  2S rcutus= 1.295  Estimated cut-off energy=    29.06 Ry


      Wfc   2P  rcut= 1.008  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.467  Estimated cut-off energy=    35.34 Ry


      Wfc   2P  rcut= 1.008  Using Troullier-Martins method 
      Wfc-us  2P rcutus= 1.467  Estimated cut-off energy=    36.66 Ry

      The bmat matrix
     1.45045     1.71077     0.00000     0.00000
     1.60904     1.90138     0.00000     0.00000
     0.00000     0.00000    -0.11414    -0.13761
     0.00000     0.00000    -0.11363    -0.13716

      The bmat + epsilon qq matrix
     1.53683     1.70597     0.00000     0.00000
     1.70595     1.89599     0.00000     0.00000
     0.00000     0.00000    -0.13307    -0.13487
     0.00000     0.00000    -0.13487    -0.13410

      The qq matrix
    -0.08554    -0.09596     0.00000     0.00000
    -0.09596    -0.10778     0.00000     0.00000
     0.00000     0.00000     0.04869     0.05465
     0.00000     0.00000     0.05465     0.06118


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.0855
         2  0:  1  0 -0.0960
         2  0:  2  0 -0.1078
         3  1:  1  0  0.0000  0.0173
         3  1:  2  0  0.0000  0.0183
         3  1:  3  1  0.0487  0.0000  0.0172
         4  1:  1  0  0.0000  0.0170
         4  1:  2  0  0.0000  0.0180
         4  1:  3  1  0.0547  0.0000  0.0196
         4  1:  4  1  0.0612  0.0000  0.0222
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  44.99 Ry

     Estimated PAW energy =  -17.757763 Ryd

     The PAW screened D coefficients
     1.53683     1.70597     0.00000     0.00000
     1.70597     1.89599     0.00000     0.00000
     0.00000     0.00000    -0.13307    -0.13487
     0.00000     0.00000    -0.13487    -0.13410

     The PAW descreened D coefficients (US)
     0.78916     0.86478     0.00000     0.00000
     0.86478     0.94893     0.00000     0.00000
     0.00000     0.00000     0.35310     0.41077
     0.00000     0.00000     0.41077     0.47676

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     C                                                                          

     atomic number is  6.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1073 r(mesh) = 100.30751 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)       -20.0841       -10.0421      -273.2581
     2 0     2S 1( 2.00)        -1.0098        -0.5049       -13.7391
     2 1     2P 1( 2.00)        -0.3887        -0.1944        -5.2887

     eps = 6.5E-15  iter = 35

     Etot =     -75.496826 Ry,     -37.748413 Ha,   -1027.186561 eV

     Ekin =      75.233266 Ry,      37.616633 Ha,    1023.600633 eV
     Encl =    -175.955969 Ry,     -87.977984 Ha,   -2394.002701 eV
     Eh   =      35.376248 Ry,      17.688124 Ha,     481.318334 eV
     Exc  =     -10.150371 Ry,      -5.075186 Ha,    -138.102827 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.2708   =    0.0994  r(max) =   0.1730
     s(1S/2S) = -0.000000
     s(2S/2S) =  1.000000   =   1.5723   =    2.9943  r(max) =   1.2162
     s(2P/2P) =  1.000000   =   1.7997   =    4.2578  r(max) =   1.2011

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.65204
     Computing logarithmic derivative in   1.65204
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     C                                                                          

     atomic number is  6.00   valence charge is  4.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1073 r(mesh) = 100.30751 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.00980       -1.00980        0.00000
     2 1     2P   1( 2.00)       -0.38872       -0.38872        0.00000

     eps = 4.6E-23  iter =  1

     Etot =     -75.496826 Ry,     -37.748413 Ha,   -1027.186561 eV
     Etotps =   -17.757763 Ry,      -8.878881 Ha,    -241.606647 eV

     Ekin =      11.481394 Ry,       5.740697 Ha,     156.212313 eV
     Encl =     -27.851639 Ry,     -13.925819 Ha,    -378.940818 eV
     Ehrt =       8.762854 Ry,       4.381427 Ha,     119.224685 eV
     Ecxc =     -10.150371 Ry,      -5.075186 Ha,    -138.102827 eV
     (Ecc =      -0.499105 Ry,      -0.249553 Ha,      -6.790670 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Si.out0000644000077300007730000001766612341332535022210 0ustar  giannozzgiannozz
     Program LD1 v.4.2CVS       starts on  8Feb2010 at 15:39: 4 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors
     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -130.9151       -65.4575     -1781.1899
     2 0     2S 1( 2.00)       -10.2048        -5.1024      -138.8436
     2 1     2P 1( 6.00)        -7.0258        -3.5129       -95.5910
     3 0     3S 1( 2.00)        -0.7915        -0.3957       -10.7683
     3 1     3P 1( 2.00)        -0.3006        -0.1503        -4.0903

     eps = 7.6E-15  iter = 25

     Etot =    -578.406863 Ry,    -289.203432 Ha,   -7869.625592 eV

     Ekin =     577.540986 Ry,     288.770493 Ha,    7857.844734 eV
     Encl =   -1378.562803 Ry,    -689.281401 Ha,  -18756.300798 eV
     Eh   =     263.805642 Ry,     131.902821 Ha,    3589.258300 eV
     Exc  =     -41.190689 Ry,     -20.595345 Ha,    -560.427827 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1116   =    0.0168  r(max) =   0.0732
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5699   =    0.3881  r(max) =   0.4543
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.5381   =    0.3654  r(max) =   0.3861
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   2.1685   =    5.4800  r(max) =   1.7967
     s(3P/3P) =  1.000000   =   2.7942   =    9.4097  r(max) =   2.1672

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating PAW atomic setup --------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.6500

      Computing core charge for nlcc: 

       r > 1.20 : true rho core
      Core charge pseudized with two Bessel functions
      Integrated core pseudo-charge :   3.48


      Wfc   3S  rcut= 1.508  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.797  Estimated cut-off energy=    13.77 Ry


      Wfc   3S  rcut= 1.508  Using Troullier-Martins method 
      Wfc-us  3S rcutus= 1.797  Estimated cut-off energy=    19.91 Ry


      Wfc   3P  rcut= 1.508  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.797  Estimated cut-off energy=    22.52 Ry


      Wfc   3P  rcut= 1.508  Using Troullier-Martins method 
      Wfc-us  3P rcutus= 1.797  Estimated cut-off energy=    27.15 Ry

      The bmat matrix
     1.24961     1.84652     0.00000     0.00000
     1.56959     2.37077     0.00000     0.00000
     0.00000     0.00000     0.30331     0.54976
     0.00000     0.00000     0.50346     0.93661

      The bmat + epsilon qq matrix
     1.30943     1.65004     0.00000     0.00000
     1.64734     2.11035     0.00000     0.00000
     0.00000     0.00000     0.30616     0.51157
     0.00000     0.00000     0.50920     0.85905

      The qq matrix
    -0.07559    -0.09824     0.00000     0.00000
    -0.09824    -0.13021     0.00000     0.00000
     0.00000     0.00000    -0.00950    -0.01910
     0.00000     0.00000    -0.01910    -0.03878


    multipoles (all-electron charge) - (pseudo charge)
        ns l1:ns1 l2    l=0     l=1     l=2     l=3     l=4     l=5  
         1  0:  1  0 -0.0756
         2  0:  1  0 -0.0992
         2  0:  2  0 -0.1302
         3  1:  1  0  0.0000  0.0435
         3  1:  2  0  0.0000  0.0515
         3  1:  3  1 -0.0095  0.0000 -0.0275
         4  1:  1  0  0.0000  0.0726
         4  1:  2  0  0.0000  0.0861
         4  1:  3  1 -0.0201  0.0000 -0.0420
         4  1:  4  1 -0.0388  0.0000 -0.0642
     Required augmentation: BESSEL
     Suggested rho cutoff for augmentation:  10.76 Ry

     Estimated PAW energy =  -46.213212 Ryd

     The PAW screened D coefficients
     1.30943     1.64810     0.00000     0.00000
     1.64810     2.11034     0.00000     0.00000
     0.00000     0.00000     0.30616     0.50951
     0.00000     0.00000     0.50951     0.85904

     The PAW descreened D coefficients (US)
     0.95466     1.15324     0.00000     0.00000
     1.15324     1.42836     0.00000     0.00000
     0.00000     0.00000     0.31543     0.48175
     0.00000     0.00000     0.48175     0.75572

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Si                                                                         

     atomic number is 14.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -130.9151       -65.4575     -1781.1899
     2 0     2S 1( 2.00)       -10.2048        -5.1024      -138.8436
     2 1     2P 1( 6.00)        -7.0258        -3.5129       -95.5910
     3 0     3S 1( 2.00)        -0.7915        -0.3957       -10.7683
     3 1     3P 1( 2.00)        -0.3006        -0.1503        -4.0903

     eps = 7.6E-15  iter = 25

     Etot =    -578.406863 Ry,    -289.203432 Ha,   -7869.625592 eV

     Ekin =     577.540986 Ry,     288.770493 Ha,    7857.844734 eV
     Encl =   -1378.562803 Ry,    -689.281401 Ha,  -18756.300798 eV
     Eh   =     263.805642 Ry,     131.902821 Ha,    3589.258300 eV
     Exc  =     -41.190689 Ry,     -20.595345 Ha,    -560.427827 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000   =   0.1116   =    0.0168  r(max) =   0.0732
     s(1S/2S) = -0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000   =   0.5699   =    0.3881  r(max) =   0.4543
     s(2S/3S) = -0.000000
     s(2P/2P) =  1.000000   =   0.5381   =    0.3654  r(max) =   0.3861
     s(2P/3P) = -0.000000
     s(3S/3S) =  1.000000   =   2.1685   =    5.4800  r(max) =   1.7967
     s(3P/3P) =  1.000000   =   2.7942   =    9.4097  r(max) =   2.1672

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   1.85375
     Computing logarithmic derivative in   1.85375
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Si                                                                         

     atomic number is 14.00   valence charge is  4.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -0.79146       -0.79146        0.00000
     2 1     3P   1( 2.00)       -0.30064       -0.30063       -0.00000

     eps = 3.9E-18  iter =  4

     Etot =    -578.406863 Ry,    -289.203432 Ha,   -7869.625592 eV
     Etotps =   -46.213216 Ry,     -23.106608 Ha,    -628.762781 eV

     Ekin =      10.309734 Ry,       5.154867 Ha,     140.271060 eV
     Encl =     -21.212503 Ry,     -10.606251 Ha,    -288.610777 eV
     Ehrt =       5.880245 Ry,       2.940122 Ha,      80.004802 eV
     Ecxc =     -41.190692 Ry,     -20.595346 Ha,    -560.427867 eV
     (Ecc =      -5.336945 Ry,      -2.668472 Ha,     -72.612827 eV)

     ---------------------- End of pseudopotential test ----------------------

atomic/examples/paw_examples/reference/Li-dlog.ps0000644000077300007730000013053212341332535022723 0ustar  giannozzgiannozz%!PS-Adobe-2.0
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8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
8 -7 V
9 -6 V
8 -7 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -8 V
8 -7 V
8 -8 V
9 -8 V
stroke
4589 2085 M
8 -7 V
9 -9 V
8 -8 V
8 -8 V
9 -9 V
8 -8 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -11 V
9 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -13 V
8 -12 V
8 -13 V
9 -14 V
8 -13 V
9 -14 V
8 -15 V
8 -15 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
9 -17 V
8 -18 V
8 -18 V
9 -19 V
8 -20 V
9 -20 V
8 -21 V
8 -22 V
9 -22 V
8 -23 V
9 -25 V
8 -25 V
9 -26 V
8 -27 V
8 -28 V
9 -30 V
8 -31 V
9 -32 V
8 -33 V
8 -35 V
9 -37 V
8 -38 V
9 -41 V
8 -42 V
9 -45 V
8 -47 V
8 -49 V
9 -53 V
8 -55 V
9 -59 V
8 -63 V
8 -66 V
9 -71 V
8 -76 V
9 -82 V
8 -87 V
3 -35 V
477 4480 R
8 -62 V
9 -64 V
8 -60 V
8 -56 V
9 -53 V
8 -51 V
9 -48 V
8 -45 V
9 -43 V
8 -41 V
8 -39 V
9 -37 V
8 -36 V
9 -34 V
8 -32 V
8 -32 V
9 -30 V
8 -28 V
9 -28 V
8 -26 V
8 -26 V
9 -24 V
8 -24 V
9 -23 V
8 -22 V
9 -21 V
8 -21 V
8 -20 V
9 -19 V
8 -19 V
9 -18 V
8 -18 V
8 -17 V
9 -16 V
stroke
5927 3627 M
8 -16 V
9 -16 V
8 -15 V
9 -15 V
8 -14 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -12 V
8 -13 V
9 -11 V
8 -12 V
9 -12 V
8 -11 V
9 -11 V
8 -10 V
8 -11 V
9 -10 V
8 -10 V
9 -10 V
8 -9 V
8 -10 V
9 -9 V
8 -9 V
9 -9 V
8 -8 V
9 -9 V
8 -8 V
8 -8 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -7 V
9 -7 V
8 -8 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -6 V
8 -6 V
9 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -3 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
stroke
6802 2913 M
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT3
LTb
6311 4347 M
(Plane-wave exp. - s: l=0) Rshow
LT3
6395 4347 M
399 0 V
2745 4760 M
1 -6 V
8 -59 V
9 -58 V
8 -57 V
8 -56 V
9 -56 V
8 -55 V
9 -54 V
8 -53 V
9 -52 V
8 -52 V
8 -51 V
9 -50 V
8 -49 V
9 -48 V
8 -47 V
8 -47 V
9 -46 V
8 -45 V
9 -44 V
8 -44 V
9 -42 V
8 -42 V
8 -41 V
9 -40 V
8 -39 V
9 -39 V
8 -37 V
8 -37 V
9 -36 V
8 -36 V
9 -34 V
8 -34 V
9 -33 V
8 -32 V
8 -31 V
9 -31 V
8 -29 V
9 -29 V
8 -28 V
8 -28 V
9 -26 V
8 -26 V
9 -25 V
8 -25 V
9 -23 V
8 -23 V
8 -22 V
9 -21 V
8 -21 V
9 -20 V
8 -19 V
8 -18 V
9 -18 V
8 -17 V
9 -16 V
8 -15 V
9 -15 V
8 -14 V
8 -13 V
9 -13 V
8 -12 V
9 -12 V
8 -10 V
8 -10 V
9 -10 V
8 -9 V
9 -8 V
8 -7 V
8 -7 V
9 -6 V
8 -6 V
9 -5 V
8 -5 V
9 -4 V
8 -3 V
8 -3 V
9 -2 V
8 -2 V
9 -1 V
8 -1 V
8 0 V
9 0 V
8 1 V
9 1 V
8 2 V
9 2 V
8 3 V
8 3 V
9 3 V
8 4 V
9 5 V
8 4 V
8 5 V
9 6 V
8 5 V
9 6 V
8 7 V
9 6 V
8 7 V
8 8 V
9 7 V
stroke
3596 2605 M
8 8 V
9 8 V
8 8 V
8 9 V
9 8 V
8 9 V
9 9 V
8 9 V
9 9 V
8 9 V
8 10 V
9 9 V
8 10 V
9 10 V
8 9 V
8 10 V
9 10 V
8 10 V
9 9 V
8 10 V
9 9 V
8 10 V
8 9 V
9 10 V
8 9 V
9 9 V
8 9 V
8 9 V
9 8 V
8 9 V
9 8 V
8 8 V
9 7 V
8 8 V
8 7 V
9 7 V
8 6 V
9 6 V
8 6 V
8 6 V
9 5 V
8 5 V
9 4 V
8 4 V
8 4 V
9 3 V
8 3 V
9 2 V
8 2 V
9 1 V
8 1 V
8 1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -3 V
9 -2 V
8 -3 V
9 -4 V
8 -4 V
9 -5 V
8 -5 V
8 -6 V
9 -6 V
8 -7 V
9 -7 V
8 -8 V
8 -8 V
9 -9 V
8 -9 V
9 -10 V
8 -10 V
9 -10 V
8 -11 V
8 -12 V
9 -11 V
8 -12 V
9 -13 V
8 -12 V
8 -13 V
9 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -14 V
8 -13 V
8 -14 V
9 -13 V
8 -14 V
9 -13 V
8 -13 V
8 -13 V
9 -12 V
8 -12 V
9 -11 V
8 -11 V
9 -10 V
8 -9 V
8 -8 V
9 -8 V
8 -6 V
9 -5 V
8 -4 V
stroke
4471 2523 M
8 -2 V
9 -1 V
8 1 V
9 3 V
8 4 V
8 7 V
9 9 V
8 11 V
9 14 V
8 16 V
9 20 V
8 23 V
8 25 V
9 30 V
8 33 V
9 37 V
8 41 V
8 45 V
9 50 V
8 55 V
9 60 V
8 66 V
9 71 V
8 77 V
8 83 V
9 90 V
8 97 V
9 104 V
8 112 V
8 119 V
9 128 V
8 136 V
9 146 V
8 155 V
9 165 V
8 175 V
1 32 V
2.500 UL
LT1
LTb
6311 4207 M
(log deriv \(pseudo\) - p: l=1) Rshow
LT1
6395 4207 M
399 0 V
238 2950 M
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
stroke
1096 2885 M
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
stroke
1972 2806 M
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
stroke
2847 2700 M
8 -1 V
9 -1 V
8 -2 V
8 -1 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -1 V
9 -2 V
8 -1 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -1 V
8 -2 V
9 -1 V
8 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -1 V
9 -2 V
8 -2 V
8 -1 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -1 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -1 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -2 V
9 -3 V
8 -2 V
8 -2 V
9 -3 V
8 -2 V
9 -2 V
8 -3 V
stroke
3722 2524 M
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -4 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -4 V
8 -3 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -5 V
8 -4 V
8 -5 V
9 -4 V
8 -5 V
9 -5 V
8 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -6 V
9 -5 V
8 -6 V
8 -5 V
9 -6 V
8 -6 V
9 -6 V
8 -6 V
8 -7 V
9 -6 V
8 -6 V
9 -7 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -9 V
9 -9 V
8 -9 V
9 -10 V
8 -9 V
8 -10 V
9 -11 V
8 -10 V
9 -11 V
8 -11 V
8 -12 V
9 -12 V
8 -12 V
9 -13 V
8 -13 V
8 -13 V
9 -15 V
8 -14 V
9 -15 V
8 -16 V
9 -16 V
8 -17 V
8 -18 V
9 -18 V
8 -19 V
stroke
4597 1852 M
9 -20 V
8 -21 V
8 -22 V
9 -22 V
8 -24 V
9 -25 V
8 -26 V
9 -28 V
8 -29 V
8 -31 V
9 -32 V
8 -34 V
9 -37 V
8 -38 V
8 -41 V
9 -44 V
8 -47 V
9 -50 V
8 -53 V
9 -58 V
8 -63 V
8 -68 V
9 -74 V
8 -80 V
9 -88 V
8 -98 V
8 -107 V
9 -120 V
8 -134 V
3 -58 V
290 4480 R
2 -31 V
8 -108 V
9 -98 V
8 -89 V
8 -81 V
9 -74 V
8 -68 V
9 -63 V
8 -58 V
9 -55 V
8 -50 V
8 -47 V
9 -44 V
8 -41 V
9 -39 V
8 -37 V
8 -34 V
9 -33 V
8 -31 V
9 -29 V
8 -28 V
9 -26 V
8 -25 V
8 -24 V
9 -23 V
8 -22 V
9 -21 V
8 -21 V
8 -19 V
9 -18 V
8 -18 V
9 -17 V
8 -17 V
9 -16 V
8 -15 V
8 -15 V
9 -15 V
8 -13 V
9 -14 V
8 -13 V
8 -12 V
9 -13 V
8 -11 V
9 -12 V
8 -11 V
9 -11 V
8 -11 V
8 -10 V
9 -10 V
8 -10 V
9 -9 V
8 -9 V
8 -9 V
9 -9 V
8 -9 V
9 -8 V
8 -8 V
9 -8 V
8 -8 V
8 -8 V
9 -8 V
8 -7 V
9 -7 V
8 -7 V
8 -7 V
9 -7 V
8 -7 V
9 -6 V
8 -7 V
9 -6 V
8 -6 V
8 -6 V
9 -6 V
stroke
5742 2987 M
8 -6 V
9 -6 V
8 -6 V
8 -5 V
9 -6 V
8 -5 V
9 -5 V
8 -6 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
9 -5 V
8 -5 V
8 -4 V
9 -5 V
8 -5 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -5 V
9 -4 V
8 -4 V
9 -4 V
8 -5 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -4 V
8 -4 V
9 -3 V
8 -4 V
9 -4 V
8 -4 V
9 -4 V
8 -3 V
8 -4 V
9 -4 V
8 -3 V
9 -4 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -4 V
9 -3 V
8 -4 V
9 -3 V
8 -3 V
8 -3 V
9 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -4 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
stroke
6617 2606 M
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
8 -3 V
9 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
8 -3 V
9 -2 V
8 -3 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
8 -2 V
9 -3 V
8 -3 V
9 -3 V
8 -3 V
1.000 UL
LT1
LTb
6311 4067 M
(log deriv \(all elec\) - p: l=1) Rshow
LT1
6395 4067 M
399 0 V
238 2952 M
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
8 -1 V
9 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
8 -1 V
9 0 V
8 -1 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 0 V
9 -1 V
8 -1 V
8 0 V
9 -1 V
8 -1 V
9 0 V
8 -1 V
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1.000 UL
LT4
LTb
6311 3927 M
(Plane-wave exp. - p: l=1) Rshow
LT4
6395 3927 M
399 0 V
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stroke
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9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
8 0 V
9 0 V
8 0 V
9 0 V
8 0 V
1.000 UL
LT6
238 2520 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
1.000 UL
LT6
LTb
6311 3787 M
(Plane Wave Expansion ~ 0.1%) Rshow
LT6
6395 3787 M
399 0 V
238 2744 M
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
67 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
68 0 V
1.000 UL
LTb
238 280 M
6724 0 V
0 4480 V
-6724 0 V
238 280 L
1.000 UP
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