QHA/0000755000175000017500000000000012341332543007547 5ustar mbambaQHA/Compile0000755000175000017500000000113412341332533011063 0ustar mbamba#!/bin/bash if [ ! -d bin ]; then mkdir bin fi cd ./Phonon_DOS make rm -f *.o cd ../Debye make rm -f *.o cd ../SRC make rm -f *.o cd ../bin ln -s ../Phonon_DOS/tetra.x tetra.x ln -s ../Phonon_DOS/phonon_dos.x phonon_dos.x ln -s ../Debye/Debye.x Debye.x ln -s ../SRC/Atom_projected_properties.x Atom_projected_properties.x ln -s ../SRC/F_QHA.x F_QHA.x ln -s ../SRC/Ghost_DOS.x Ghost_DOS.x ln -s ../SRC/Partial_phonon_DOS.x Partial_phonon_DOS.x ln -s ../SRC/Mean_square_displacement.x Mean_square_displacement.x ln -s ../SRC/atom_info.x atom_info.x cd .. QHA/Debye/0000755000175000017500000000000012341332543010577 5ustar mbambaQHA/Debye/debye3.f0000644000175000017500000001302712341332533012123 0ustar mbamba DOUBLE PRECISION FUNCTION DEBYE3(XVALUE) C C C DEFINITION: C C This program calculates the Debye function of order 3, defined as C C DEBYE3(x) = 3*[Integral {0 to x} t^3/(exp(t)-1) dt] / (x^3) C C The code uses Chebyshev series whose coefficients C are given to 20 decimal places. C C C ERROR RETURNS: C C If XVALUE < 0.0 an error message is printed and the C function returns the value 0.0 C C C MACHINE-DEPENDENT PARAMETERS: C C NTERMS - INTEGER - The no. of elements of the array ADEB3. C The recommended value is such that C ABS(ADEB3(NTERMS)) < EPS/100, C subject to 1 <= NTERMS <= 18 C C XLOW - DOUBLE PRECISION - The value below which C DEBYE3 = 1 - 3x/8 + x*x/20 to machine precision. C The recommended value is C SQRT(8*EPSNEG) C C XUPPER - DOUBLE PRECISION - The value above which C DEBYE3 = (18*zeta(4)/x^3) - 3*exp(-x)(x^3+3x^2+6x+6)/x^3. C The recommended value is C -LOG(2*EPS) C C XLIM1 - DOUBLE PRECISION - The value above which DEBYE3 = 18*zeta(4)/x^3 C The recommended value is C -LOG(XMIN) C C XLIM2 - DOUBLE PRECISION - The value above which DEBYE3 = 0.0 to machine C precision. The recommended value is C CUBE ROOT(19/XMIN) C C For values of EPS, EPSNEG, and XMIN see the file MACHCON.TXT C C The machine-dependent constants are computed internally by C using the D1MACH subroutine. C C C OTHER MISCFUN SUBROUTINES USED: C C CHEVAL , ERRPRN, D1MACH C C C INTRINSIC FUNCTIONS USED: C C AINT , EXP , INT , LOG , SQRT C C C AUTHOR: C Dr. Allan J. MacLeod, C Dept. of Mathematics and Statistics, C University of Paisley C High St. C PAISLEY C SCOTLAND C PA1 2BE C C (e-mail: macl_ms0@paisley.ac.uk ) C C C LATEST UPDATE: 23 January, 1996 C INTEGER I,NEXP,NTERMS DOUBLE PRECISION ADEB3(0:18),CHEVAL,DEBINF,EIGHT,EXPMX,FOUR, & HALF,ONE,ONEHUN,PT375,RK,SEVP5,SIX,SUM,T,THREE,TWENTY,X, & XK,XKI,XLIM1,XLIM2,XLOW,XUPPER,XVALUE,ZERO,D1MACH C C OTHER MISCFUN SUBROUTINES USED: C external CHEVAL, D1MACH C C C INTRINSIC FUNCTIONS USED: C intrinsic AINT , EXP , INT , LOG , SQRT, abs C c*****CHARACTER FNNAME*6,ERRMSG*17 c*****DATA FNNAME/'DEBYE3'/ c*****DATA ERRMSG/'ARGUMENT NEGATIVE'/ DATA ZERO,PT375/0.0 D 0 , 0.375 D 0/ DATA HALF,ONE/0.5 D 0 , 1.0 D 0/ DATA THREE,FOUR,SIX/3.0 D 0 , 4.0 D 0 , 6.0 D 0/ DATA SEVP5,EIGHT,TWENTY/7.5 D 0 , 8.0 D 0 , 20.0 D 0/ DATA ONEHUN/100.0 D 0/ DATA DEBINF/0.51329 91127 34216 75946 D -1/ DATA ADEB3/2.70773 70683 27440 94526 D 0, 1 0.34006 81352 11091 75100 D 0, 2 -0.12945 15018 44408 6863 D -1, 3 0.79637 55380 17381 64 D -3, 4 -0.54636 00095 90823 8 D -4, 5 0.39243 01959 88049 D -5, 6 -0.28940 32823 5386 D -6, 7 0.21731 76139 625 D -7, 8 -0.16542 09994 98 D -8, 9 0.12727 96189 2 D -9, X -0.98796 3459 D -11, 1 0.77250 740 D -12, 2 -0.60779 72 D -13, 3 0.48075 9 D -14, 4 -0.38204 D -15, 5 0.3048 D -16, 6 -0.244 D -17, 7 0.20 D -18, 8 -0.2 D -19/ C C Start computation C X = XVALUE C C Error test C IF ( X .LT. ZERO ) THEN c********CALL ERRPRN(FNNAME,ERRMSG) DEBYE3 = ZERO RETURN ENDIF C C Compute the machine-dependent constants. C T = D1MACH(1) XLIM1 = - LOG( T ) XK = ONE / THREE XKI = (ONE/DEBINF) ** XK RK = T ** XK XLIM2 = XKI / RK T = D1MACH(3) XLOW = SQRT ( T * EIGHT ) XUPPER = - LOG( T + T ) T = T / ONEHUN DO 10 NTERMS = 18 , 0 , -1 IF ( ABS(ADEB3(NTERMS)) .GT. T ) GOTO 19 10 CONTINUE C C Code for x <= 4.0 C 19 IF ( X .LE. FOUR ) THEN IF ( X .LT. XLOW ) THEN DEBYE3 = ( ( X - SEVP5 ) * X + TWENTY ) / TWENTY ELSE T = ( ( X * X / EIGHT ) - HALF ) - HALF DEBYE3 = CHEVAL ( NTERMS , ADEB3 , T ) - PT375 * X ENDIF ELSE C C Code for x > 4.0 C IF ( X .GT. XLIM2 ) THEN DEBYE3 = ZERO ELSE DEBYE3 = ONE / ( DEBINF * X * X * X ) IF ( X .LT. XLIM1 ) THEN EXPMX = EXP ( -X ) IF ( X .GT. XUPPER ) THEN SUM = (((X+THREE)*X+SIX)*X+SIX) / (X*X*X) ELSE SUM = ZERO RK = AINT ( XLIM1 / X ) NEXP = INT ( RK ) XK = RK * X DO 100 I = NEXP,1,-1 XKI = ONE / XK T = (((SIX*XKI+SIX)*XKI+THREE)*XKI+ONE) / RK SUM = SUM * EXPMX + T RK = RK - ONE XK = XK - X 100 CONTINUE ENDIF DEBYE3 = DEBYE3 - THREE * SUM * EXPMX ENDIF ENDIF ENDIF RETURN END QHA/Debye/T_Debye.in0000644000175000017500000000004012341332533012433 0ustar mbambaPHDOS.out 0.0001 15 3 500 10 QHA/Debye/Debye.f900000644000175000017500000001342312341332533012151 0ustar mbamba! ! 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 . ! ! Eyvaz Isaev, ! Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden ! Condensed Matter Theory Group, Uppsala University, Sweden ! Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Russia ! E-mail: isaev@ifm.liu.se, eyvaz_isaev@yahoo.com ! ! Debye temperature calculation at various T ! ! Some definitions of former fqha.f90 were used ! Program Debye_Temperature ! ! As the Debye function, D(x)=1/x^3(\int_{0}^{x} y^4*exp(y)/(exp(y)-1)^2 dy, ! is an universal function and depends on only x = \Theta/T, ! x (and then T_D) can be found comparing calcuated C_v(T) with the 9*N_at*D(x) with a given precision, ! therefore, \Theta, using the given temperature. ! ! At low temperatures (usually, 1 - 25K) the C_v=234k_B(T/T_D)^3 is used to find T_D. ! For T > w2 (the second moment of phonon frequencies) we put T_D = \Theta_{infty}, ! this mostly happens around 300K, that is why calculations are restricted by T < 300K ! ! implicit none implicit real*8(a-h,o-z) integer, parameter:: ndivx=10000 real(kind=8) :: dos(ndivx),nu(ndivx) ,T,a1,a2,a3,a4 real(kind=8) :: de, emax real(kind=8) :: CV, CV_tot, q1,q2,q3, cv1,pi,x0 integer :: i,ndiv, n1 integer :: natoms character(len=80) :: filename real(kind=8) :: pdos(ndivx),gx(ndivx),gy(ndivx),gz(ndivx) real(kind=8) :: x(10),D(10) character(len=1) :: dummy character(len=18) :: PHDOS_file external Debye_T ! ! a1=0.5d0/13.6058d0/8065.5d0 ! 0.5\hbar cm^{-1} to Ry a2=8.617d-5/13.6058d0 ! K_B to Ry a3=1.0d0/8065.5d0/8.617d-5 ! \hbar/K_B pi=3.141592653 ! K_B a4=1.d0/13.6058d0/8065.5d0 ! open(9, file='T_Debye.in') read(9,'(a)') PHDOS_file read(9,*) accuracy read(9,*) T_low_start, T_low, T_low_delta read(9,*) T_high, T_high_delta if(T_low.lt.1) then write(6,'("Please choose T_low around 10-20K")') stop endif if(accuracy.lt.0.00005) then stop " Accuracy should not be better than 5d-5, this one is quite enough" endif close(9) open(unit=10,file=PHDOS_file) read(10,*) dummy, natoms read (10,*) dummy, ndiv, emax, de if (ndiv.gt.ndivx) stop ' ndiv too large' if(PHDOS_file.eq.'PHDOS.out') then ! More safe reading a file PHDOS.out i=1 100 read(10,*,end=99) nu(i),dos(i) i=i+1 goto 100 99 continue ! else ! ! More safe reading a file projected_DOS i=1 101 read(10,*,end=98) nu(i),dos(i),pdos(i),gx(i),gy(i),gz(i) i=i+1 goto 101 98 continue endif ! close(10) w1=0. w2=0. tdos=0.d0 do i=2,ndiv-3,3 tdos = tdos + 3*dos(i) + 3*dos(i+1) + 2*dos(i+2) w1 = w1 + 3*dos(i)*nu(i) + & & 3*dos(i+1)*nu(i+1) + & & 2*dos(i+2)*nu(i+2) w2 = w2 + 3*dos(i)*nu(i)**2 + & & 3*dos(i+1)*nu(i+1)**2 + & & 2*dos(i+2)*nu(i+2)**2 enddo tdos=tdos*de*3/8 if((tdos/(3*natoms)).ge.2) then factor=2 else factor=1 endif write(6,'("# factor ===", f8.4)') factor w1=w1*de*3/8/(3*natoms)/factor w2=w2*de*3/8/(3*natoms)/factor write(6,'("# The first moment of phonon frequencies : ",2x,f12.2," [cm^-1]", f8.2," [THz]")') w1, w1/33 write(6,'("# The second moment of phonon frequencies : ",2x,f12.2, " [cm^-2]", f8.2,"[THz^2]")') w2, w2/33**2 w1=4*w1/3*a3 w2=a3*sqrt(5./3*w2) write(6,'("# Debye temperature via the first moment of phonon frequencies: ",2x,f8.2, "[ K]")') w1 write(6,'("# Debye_{\infty} via the second moment of phonon frequencies: ",2x,f8.2, "[ K]")') w2 ! T_D, low temperatures: T < T_low do T = T_low_start, T_low, T_low_delta ! The heat capacity in a standard way ! CV=0. do i=2,ndiv-3,3 q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T CV = CV + 3*dos(i)*q1*q1/sinh(q1)**2 + & & 3*dos(i+1)*q2*q2/sinh(q2)**2 + & & 2*dos(i+2)*q3*q3/sinh(q3)**2 enddo ! factor is due old program which gives 2 times larger DOS, and should be removed in the next future CV_tot=CV*de*3/8/factor t3=dexp(dlog(CV_tot)/3) coefficient=dexp(dlog(234.d0*natoms)/3) TD=T*coefficient/t3 write(6,'(f8.2, 4x,f8.2,4x,f12.8,4x,f12.8)') T, TD, CV_tot, 234*natoms*dexp(dlog(T/TD)*3) ! enddo ! for intermediate and higher T , T_high usually up to room temperature (300K) do T = T_low+5, T_high, T_high_delta ! The heat capacity in a standard way ! CV=0. do i=2,ndiv-3,3 q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T CV = CV + 3*dos(i)*q1*q1/sinh(q1)**2 + & & 3*dos(i+1)*q2*q2/sinh(q2)**2 + & & 2*dos(i+2)*q3*q3/sinh(q3)**2 enddo ! factor is due old program which gives 2 times larger DOS, and should be removed in the next future CV_tot=CV*de*3/8/factor x0=0.00 ! ! do while (.true.) TD=0 do while (x0.le.500.0) ! if(dabs(CV_tot-9*natoms*Debye_T(x0)).le.accuracy & & .and.(dabs(CV_tot-3*natoms).gt.0.01)) then TD=T*x0 write(6,'(f8.2, 4x,f8.2,4x,f12.8,4x,f12.8)') T, TD, CV_tot, 9*natoms*Debye_T(x0) if(dabs(TD-w2).lt.1) then stop "# There is no need to calculate the Debye temperature at higher temperatures" endif goto 102 ! else ! goto 102 endif x0=x0+0.0001 ! if(dabs(CV_tot-3*natoms).le.0.001) x0=x0-0.0001 enddo 102 continue enddo stop end program Debye_Temperature QHA/Debye/cheval.f0000644000175000017500000000434612341332533012216 0ustar mbamba DOUBLE PRECISION FUNCTION CHEVAL(N,A,T) C C This function evaluates a Chebyshev series, using the C Clenshaw method with Reinsch modification, as analysed C in the paper by Oliver. C C INPUT PARAMETERS C C N - INTEGER - The no. of terms in the sequence C C A - DOUBLE PRECISION ARRAY, dimension 0 to N - The coefficients of C the Chebyshev series C C T - DOUBLE PRECISION - The value at which the series is to be C evaluated C C C REFERENCES C C "An error analysis of the modified Clenshaw method for C evaluating Chebyshev and Fourier series" J. Oliver, C J.I.M.A., vol. 20, 1977, pp379-391 C C C MACHINE-DEPENDENT CONSTANTS: NONE C C C INTRINSIC FUNCTIONS USED; C C ABS C C C AUTHOR: Dr. Allan J. MacLeod, C Dept. of Mathematics and Statistics, C University of Paisley , C High St., C PAISLEY, C SCOTLAND C C C LATEST MODIFICATION: 21 December , 1992 C C INTEGER I,N DOUBLE PRECISION A(0:N),D1,D2,HALF,T,TEST,TT,TWO,U0,U1,U2,ZERO INTRINSIC ABS DATA ZERO,HALF/ 0.0 D 0 , 0.5 D 0 / DATA TEST,TWO/ 0.6 D 0 , 2.0 D 0 / U1 = ZERO C C If ABS ( T ) < 0.6 use the standard Clenshaw method C IF ( ABS( T ) .LT. TEST ) THEN U0 = ZERO TT = T + T DO 100 I = N , 0 , -1 U2 = U1 U1 = U0 U0 = TT * U1 + A( I ) - U2 100 CONTINUE CHEVAL = ( U0 - U2 ) / TWO ELSE C C If ABS ( T ) > = 0.6 use the Reinsch modification C D1 = ZERO C C T > = 0.6 code C IF ( T .GT. ZERO ) THEN TT = ( T - HALF ) - HALF TT = TT + TT DO 200 I = N , 0 , -1 D2 = D1 U2 = U1 D1 = TT * U2 + A( I ) + D2 U1 = D1 + U2 200 CONTINUE CHEVAL = ( D1 + D2 ) / TWO ELSE C C T < = -0.6 code C TT = ( T + HALF ) + HALF TT = TT + TT DO 300 I = N , 0 , -1 D2 = D1 U2 = U1 D1 = TT * U2 + A( I ) - D2 U1 = D1 - U2 300 CONTINUE CHEVAL = ( D1 - D2 ) / TWO ENDIF ENDIF RETURN END QHA/Debye/d1mach.f0000644000175000017500000004103512341332533012105 0ustar mbambaC C Version by w.g.bardsley, university of manchester, u.k., 26/10/98 C ================================================================= C DOUBLE PRECISION FUNCTION D1MACH(I) C===================================================== INTEGER I IF (I.EQ.1) THEN D1MACH = 2.2250739D-308 ELSEIF (I.EQ.2) THEN D1MACH = 1.7976931D+308 ELSEIF (I.EQ.3) THEN D1MACH = 1.1102230D-16 ELSEIF (I.EQ.4) THEN D1MACH = 2.220446D-16 ELSEIF (I.EQ.5) THEN D1MACH = 0.301029995663981195D+00 ELSE D1MACH = 0.0D+00 ENDIF RETURN C===================================================== C***BEGIN PROLOGUE D1MACH C***DATE WRITTEN 750101 (YYMMDD) C***REVISION DATE 890213 (YYMMDD) C***CATEGORY NO. R1 C***KEYWORDS LIBRARY=SLATEC,TYPE=DOUBLE PRECISION(R1MACH-S D1MACH-D), C MACHINE CONSTANTS C***AUTHOR FOX, P. A., (BELL LABS) C HALL, A. D., (BELL LABS) C SCHRYER, N. L., (BELL LABS) C***PURPOSE RETURNS DOUBLE PRECISION MACHINE DEPENDENT CONSTANTS C***DESCRIPTION C C D1MACH CAN BE USED TO OBTAIN MACHINE-DEPENDENT PARAMETERS C FOR THE LOCAL MACHINE ENVIRONMENT. IT IS A FUNCTION C SUBPROGRAM WITH ONE (INPUT) ARGUMENT, AND CAN BE CALLED C AS FOLLOWS, FOR EXAMPLE C C D = D1MACH(I) C C WHERE I=1,...,5. THE (OUTPUT) VALUE OF D ABOVE IS C DETERMINED BY THE (INPUT) VALUE OF I. THE RESULTS FOR C VARIOUS VALUES OF I ARE DISCUSSED BELOW. C C D1MACH( 1) = B**(EMIN-1), THE SMALLEST POSITIVE MAGNITUDE. C D1MACH( 2) = B**EMAX*(1 - B**(-T)), THE LARGEST MAGNITUDE. C D1MACH( 3) = B**(-T), THE SMALLEST RELATIVE SPACING. C D1MACH( 4) = B**(1-T), THE LARGEST RELATIVE SPACING. C D1MACH( 5) = LOG10(B) C C ASSUME DOUBLE PRECISION NUMBERS ARE REPRESENTED IN THE T-DIGIT, C BASE-B FORM C C SIGN (B**E)*( (X(1)/B) + ... + (X(T)/B**T) ) C C WHERE 0 .LE. X(I) .LT. B FOR I=1,...,T, 0 .LT. X(1), AND C EMIN .LE. E .LE. EMAX. C C THE VALUES OF B, T, EMIN AND EMAX ARE PROVIDED IN I1MACH AS C FOLLOWS: C I1MACH(10) = B, THE BASE. C I1MACH(14) = T, THE NUMBER OF BASE-B DIGITS. C I1MACH(15) = EMIN, THE SMALLEST EXPONENT E. C I1MACH(16) = EMAX, THE LARGEST EXPONENT E. C C TO ALTER THIS FUNCTION FOR A PARTICULAR ENVIRONMENT, C THE DESIRED SET OF DATA STATEMENTS SHOULD BE ACTIVATED BY C REMOVING THE C FROM COLUMN 1. ALSO, THE VALUES OF C D1MACH(1) - D1MACH(4) SHOULD BE CHECKED FOR CONSISTENCY C WITH THE LOCAL OPERATING SYSTEM. C C***REFERENCES FOX P.A., HALL A.D., SCHRYER N.L.,*FRAMEWORK FOR A C PORTABLE LIBRARY*, ACM TRANSACTIONS ON MATHEMATICAL C SOFTWARE, VOL. 4, NO. 2, JUNE 1978, PP. 177-188. C***ROUTINES CALLED XERROR C C THE CALL TO XERROR HAS BEEN COMMENTED TO GET A STAND ALONE ROUTINE C IT CAN BE ADAPTED TO FIT THE LOCAL ERROR HANDLING PROCEDURES C NOTE ADDED BY F. ROMANI 7/11/89 C C***END PROLOGUE D1MACH C C INTEGER SMALL(4) C INTEGER LARGE(4) C INTEGER RIGHT(4) C INTEGER DIVER(4) C INTEGER LOG10(4) C C DOUBLE PRECISION DMACH(5) C SAVE DMACH C C EQUIVALENCE (DMACH(1),SMALL(1)) C EQUIVALENCE (DMACH(2),LARGE(1)) C EQUIVALENCE (DMACH(3),RIGHT(1)) C EQUIVALENCE (DMACH(4),DIVER(1)) C EQUIVALENCE (DMACH(5),LOG10(1)) C C MACHINE CONSTANTS FOR THE AMIGA C ABSOFT FORTRAN COMPILER USING THE 68020/68881 COMPILER OPTION C C DATA SMALL(1), SMALL(2) / Z'00100000', Z'00000000' / C DATA LARGE(1), LARGE(2) / Z'7FEFFFFF', Z'FFFFFFFF' / C DATA RIGHT(1), RIGHT(2) / Z'3CA00000', Z'00000000' / C DATA DIVER(1), DIVER(2) / Z'3CB00000', Z'00000000' / C DATA LOG10(1), LOG10(2) / Z'3FD34413', Z'509F79FF' / C C MACHINE CONSTANTS FOR THE AMIGA C ABSOFT FORTRAN COMPILER USING SOFTWARE FLOATING POINT C C DATA SMALL(1), SMALL(2) / Z'00100000', Z'00000000' / C DATA LARGE(1), LARGE(2) / Z'7FDFFFFF', Z'FFFFFFFF' / C DATA RIGHT(1), RIGHT(2) / Z'3CA00000', Z'00000000' / C DATA DIVER(1), DIVER(2) / Z'3CB00000', Z'00000000' / C DATA LOG10(1), LOG10(2) / Z'3FD34413', Z'509F79FF' / C C MACHINE CONSTANTS FOR THE APOLLO C C DATA SMALL(1), SMALL(2) / 16#00100000, 16#00000000 / C DATA LARGE(1), LARGE(2) / 16#7FFFFFFF, 16#FFFFFFFF / C DATA RIGHT(1), RIGHT(2) / 16#3CA00000, 16#00000000 / C DATA DIVER(1), DIVER(2) / 16#3CB00000, 16#00000000 / C DATA LOG10(1), LOG10(2) / 16#3FD34413, 16#509F79FF / C C MACHINE CONSTANTS FOR THE BURROUGHS 1700 SYSTEM C C DATA SMALL(1) / ZC00800000 / C DATA SMALL(2) / Z000000000 / C DATA LARGE(1) / ZDFFFFFFFF / C DATA LARGE(2) / ZFFFFFFFFF / C DATA RIGHT(1) / ZCC5800000 / C DATA RIGHT(2) / Z000000000 / C DATA DIVER(1) / ZCC6800000 / C DATA DIVER(2) / Z000000000 / C DATA LOG10(1) / ZD00E730E7 / C DATA LOG10(2) / ZC77800DC0 / C C MACHINE CONSTANTS FOR THE BURROUGHS 5700 SYSTEM C C DATA SMALL(1) / O1771000000000000 / C DATA SMALL(2) / O0000000000000000 / C DATA LARGE(1) / O0777777777777777 / C DATA LARGE(2) / O0007777777777777 / C DATA RIGHT(1) / O1461000000000000 / C DATA RIGHT(2) / O0000000000000000 / C DATA DIVER(1) / O1451000000000000 / C DATA DIVER(2) / O0000000000000000 / C DATA LOG10(1) / O1157163034761674 / C DATA LOG10(2) / O0006677466732724 / C C MACHINE CONSTANTS FOR THE BURROUGHS 6700/7700 SYSTEMS C C DATA SMALL(1) / O1771000000000000 / C DATA SMALL(2) / O7770000000000000 / C DATA LARGE(1) / O0777777777777777 / C DATA LARGE(2) / O7777777777777777 / C DATA RIGHT(1) / O1461000000000000 / C DATA RIGHT(2) / O0000000000000000 / C DATA DIVER(1) / O1451000000000000 / C DATA DIVER(2) / O0000000000000000 / C DATA LOG10(1) / O1157163034761674 / C DATA LOG10(2) / O0006677466732724 / C C MACHINE CONSTANTS FOR THE CDC 170/180 SERIES USING NOS/VE C C DATA SMALL(1) / Z"3001800000000000" / C DATA SMALL(2) / Z"3001000000000000" / C DATA LARGE(1) / Z"4FFEFFFFFFFFFFFE" / C DATA LARGE(2) / Z"4FFE000000000000" / C DATA RIGHT(1) / Z"3FD2800000000000" / C DATA RIGHT(2) / Z"3FD2000000000000" / C DATA DIVER(1) / Z"3FD3800000000000" / C DATA DIVER(2) / Z"3FD3000000000000" / C DATA LOG10(1) / Z"3FFF9A209A84FBCF" / C DATA LOG10(2) / Z"3FFFF7988F8959AC" / C C MACHINE CONSTANTS FOR THE CDC 6000/7000 SERIES C C DATA SMALL(1) / 00564000000000000000B / C DATA SMALL(2) / 00000000000000000000B / C DATA LARGE(1) / 37757777777777777777B / C DATA LARGE(2) / 37157777777777777777B / C DATA RIGHT(1) / 15624000000000000000B / C DATA RIGHT(2) / 00000000000000000000B / C DATA DIVER(1) / 15634000000000000000B / C DATA DIVER(2) / 00000000000000000000B / C DATA LOG10(1) / 17164642023241175717B / C DATA LOG10(2) / 16367571421742254654B / C C MACHINE CONSTANTS FOR THE CELERITY C1260 C C DATA SMALL(1), SMALL(2) / Z'00100000', Z'00000000' / C DATA LARGE(1), LARGE(2) / Z'7FEFFFFF', Z'FFFFFFFF' / C DATA RIGHT(1), RIGHT(2) / Z'3CA00000', Z'00000000' / C DATA DIVER(1), DIVER(2) / Z'3CB00000', Z'00000000' / C DATA LOG10(1), LOG10(2) / Z'3FD34413', Z'509F79FF' / C C MACHINE CONSTANTS FOR THE CONVEX C-1 C C DATA SMALL(1), SMALL(2) / '00100000'X,'00000000'X / C DATA LARGE(1), LARGE(2) / '7FFFFFFF'X,'FFFFFFFF'X / C DATA RIGHT(1), RIGHT(2) / '3CC00000'X,'00000000'X / C DATA DIVER(1), DIVER(2) / '3CD00000'X,'00000000'X / C DATA LOG10(1), LOG10(2) / '3FF34413'X,'509F79FF'X / C C MACHINE CONSTANTS FOR THE CRAY-1 C C DATA SMALL(1) / 201354000000000000000B / C DATA SMALL(2) / 000000000000000000000B / C DATA LARGE(1) / 577767777777777777777B / C DATA LARGE(2) / 000007777777777777774B / C DATA RIGHT(1) / 376434000000000000000B / C DATA RIGHT(2) / 000000000000000000000B / C DATA DIVER(1) / 376444000000000000000B / C DATA DIVER(2) / 000000000000000000000B / C DATA LOG10(1) / 377774642023241175717B / C DATA LOG10(2) / 000007571421742254654B / C C MACHINE CONSTANTS FOR THE DATA GENERAL ECLIPSE S/200 C C NOTE - IT MAY BE APPROPRIATE TO INCLUDE THE FOLLOWING CARD - C STATIC DMACH(5) C C DATA SMALL / 20K, 3*0 / C DATA LARGE / 77777K, 3*177777K / C DATA RIGHT / 31420K, 3*0 / C DATA DIVER / 32020K, 3*0 / C DATA LOG10 / 40423K, 42023K, 50237K, 74776K / C C MACHINE CONSTANTS FOR THE ELXSI 6400 C (ASSUMING REAL*8 IS THE DEFAULT DOUBLE PRECISION) C C DATA SMALL(1), SMALL(2) / '00100000'X,'00000000'X / C DATA LARGE(1), LARGE(2) / '7FEFFFFF'X,'FFFFFFFF'X / C DATA RIGHT(1), RIGHT(2) / '3CB00000'X,'00000000'X / C DATA DIVER(1), DIVER(2) / '3CC00000'X,'00000000'X / C DATA LOG10(1), LOG10(2) / '3FD34413'X,'509F79FF'X / C C MACHINE CONSTANTS FOR THE HARRIS 220 C C DATA SMALL(1), SMALL(2) / '20000000, '00000201 / C DATA LARGE(1), LARGE(2) / '37777777, '37777577 / C DATA RIGHT(1), RIGHT(2) / '20000000, '00000333 / C DATA DIVER(1), DIVER(2) / '20000000, '00000334 / C DATA LOG10(1), LOG10(2) / '23210115, '10237777 / C C MACHINE CONSTANTS FOR THE HONEYWELL 600/6000 SERIES C C DATA SMALL(1), SMALL(2) / O402400000000, O000000000000 / C DATA LARGE(1), LARGE(2) / O376777777777, O777777777777 / C DATA RIGHT(1), RIGHT(2) / O604400000000, O000000000000 / C DATA DIVER(1), DIVER(2) / O606400000000, O000000000000 / C DATA LOG10(1), LOG10(2) / O776464202324, O117571775714 / C C MACHINE CONSTANTS FOR THE HP 2100 C THREE WORD DOUBLE PRECISION OPTION WITH FTN4 C C DATA SMALL(1), SMALL(2), SMALL(3) / 40000B, 0, 1 / C DATA LARGE(1), LARGE(2), LARGE(3) / 77777B, 177777B, 177776B / C DATA RIGHT(1), RIGHT(2), RIGHT(3) / 40000B, 0, 265B / C DATA DIVER(1), DIVER(2), DIVER(3) / 40000B, 0, 276B / C DATA LOG10(1), LOG10(2), LOG10(3) / 46420B, 46502B, 77777B / C C MACHINE CONSTANTS FOR THE HP 2100 C FOUR WORD DOUBLE PRECISION OPTION WITH FTN4 C C DATA SMALL(1), SMALL(2) / 40000B, 0 / C DATA SMALL(3), SMALL(4) / 0, 1 / C DATA LARGE(1), LARGE(2) / 77777B, 177777B / C DATA LARGE(3), LARGE(4) / 177777B, 177776B / C DATA RIGHT(1), RIGHT(2) / 40000B, 0 / C DATA RIGHT(3), RIGHT(4) / 0, 225B / C DATA DIVER(1), DIVER(2) / 40000B, 0 / C DATA DIVER(3), DIVER(4) / 0, 227B / C DATA LOG10(1), LOG10(2) / 46420B, 46502B / C DATA LOG10(3), LOG10(4) / 76747B, 176377B / C C MACHINE CONSTANTS FOR THE HP 9000 C C DATA SMALL(1), SMALL(2) / 00040000000B, 00000000000B / C DATA LARGE(1), LARGE(2) / 17737777777B, 37777777777B / C DATA RIGHT(1), RIGHT(2) / 07454000000B, 00000000000B / C DATA DIVER(1), DIVER(2) / 07460000000B, 00000000000B / C DATA LOG10(1), LOG10(2) / 07764642023B, 12047674777B / C C MACHINE CONSTANTS FOR THE IBM 360/370 SERIES, C THE XEROX SIGMA 5/7/9, THE SEL SYSTEMS 85/86, AND C THE PERKIN ELMER (INTERDATA) 7/32. C C DATA SMALL(1), SMALL(2) / Z00100000, Z00000000 / C DATA LARGE(1), LARGE(2) / Z7FFFFFFF, ZFFFFFFFF / C DATA RIGHT(1), RIGHT(2) / Z33100000, Z00000000 / C DATA DIVER(1), DIVER(2) / Z34100000, Z00000000 / C DATA LOG10(1), LOG10(2) / Z41134413, Z509F79FF / C C MACHINE CONSTANTS FOR THE IBM PC C ASSUMES THAT ALL ARITHMETIC IS DONE IN DOUBLE PRECISION C ON 8088, I.E., NOT IN 80 BIT FORM FOR THE 8087. C C DATA SMALL(1) / 2.23D-308 / C DATA LARGE(1) / 1.79D+308 / C DATA RIGHT(1) / 1.11D-16 / C DATA DIVER(1) / 2.22D-16 / C DATA LOG10(1) / 0.301029995663981195D0 / C C MACHINE CONSTANTS FOR THE PDP-10 (KA PROCESSOR) C C DATA SMALL(1), SMALL(2) / "033400000000, "000000000000 / C DATA LARGE(1), LARGE(2) / "377777777777, "344777777777 / C DATA RIGHT(1), RIGHT(2) / "113400000000, "000000000000 / C DATA DIVER(1), DIVER(2) / "114400000000, "000000000000 / C DATA LOG10(1), LOG10(2) / "177464202324, "144117571776 / C C MACHINE CONSTANTS FOR THE PDP-10 (KI PROCESSOR) C C DATA SMALL(1), SMALL(2) / "000400000000, "000000000000 / C DATA LARGE(1), LARGE(2) / "377777777777, "377777777777 / C DATA RIGHT(1), RIGHT(2) / "103400000000, "000000000000 / C DATA DIVER(1), DIVER(2) / "104400000000, "000000000000 / C DATA LOG10(1), LOG10(2) / "177464202324, "476747767461 / C C MACHINE CONSTANTS FOR PDP-11 FORTRAN SUPPORTING C 32-BIT INTEGERS (EXPRESSED IN INTEGER AND OCTAL). C C DATA SMALL(1), SMALL(2) / 8388608, 0 / C DATA LARGE(1), LARGE(2) / 2147483647, -1 / C DATA RIGHT(1), RIGHT(2) / 612368384, 0 / C DATA DIVER(1), DIVER(2) / 620756992, 0 / C DATA LOG10(1), LOG10(2) / 1067065498, -2063872008 / C C DATA SMALL(1), SMALL(2) / O00040000000, O00000000000 / C DATA LARGE(1), LARGE(2) / O17777777777, O37777777777 / C DATA RIGHT(1), RIGHT(2) / O04440000000, O00000000000 / C DATA DIVER(1), DIVER(2) / O04500000000, O00000000000 / C DATA LOG10(1), LOG10(2) / O07746420232, O20476747770 / C C MACHINE CONSTANTS FOR PDP-11 FORTRAN SUPPORTING C 16-BIT INTEGERS (EXPRESSED IN INTEGER AND OCTAL). C C DATA SMALL(1), SMALL(2) / 128, 0 / C DATA SMALL(3), SMALL(4) / 0, 0 / C DATA LARGE(1), LARGE(2) / 32767, -1 / C DATA LARGE(3), LARGE(4) / -1, -1 / C DATA RIGHT(1), RIGHT(2) / 9344, 0 / C DATA RIGHT(3), RIGHT(4) / 0, 0 / C DATA DIVER(1), DIVER(2) / 9472, 0 / C DATA DIVER(3), DIVER(4) / 0, 0 / C DATA LOG10(1), LOG10(2) / 16282, 8346 / C DATA LOG10(3), LOG10(4) / -31493, -12296 / C C DATA SMALL(1), SMALL(2) / O000200, O000000 / C DATA SMALL(3), SMALL(4) / O000000, O000000 / C DATA LARGE(1), LARGE(2) / O077777, O177777 / C DATA LARGE(3), LARGE(4) / O177777, O177777 / C DATA RIGHT(1), RIGHT(2) / O022200, O000000 / C DATA RIGHT(3), RIGHT(4) / O000000, O000000 / C DATA DIVER(1), DIVER(2) / O022400, O000000 / C DATA DIVER(3), DIVER(4) / O000000, O000000 / C DATA LOG10(1), LOG10(2) / O037632, O020232 / C DATA LOG10(3), LOG10(4) / O102373, O147770 / C C MACHINE CONSTANTS FOR THE SUN C C DATA SMALL(1), SMALL(2) / Z'00100000', Z'00000000' / C DATA LARGE(1), LARGE(2) / Z'7FEFFFFF', Z'FFFFFFFF' / C DATA RIGHT(1), RIGHT(2) / Z'3CA00000', Z'00000000' / C DATA DIVER(1), DIVER(2) / Z'3CB00000', Z'00000000' / C DATA LOG10(1), LOG10(2) / Z'3FD34413', Z'509F79FF' / C C MACHINE CONSTANTS FOR THE UNIVAC 1100 SERIES FTN COMPILER C C DATA SMALL(1), SMALL(2) / O000040000000, O000000000000 / C DATA LARGE(1), LARGE(2) / O377777777777, O777777777777 / C DATA RIGHT(1), RIGHT(2) / O170540000000, O000000000000 / C DATA DIVER(1), DIVER(2) / O170640000000, O000000000000 / C DATA LOG10(1), LOG10(2) / O177746420232, O411757177572 / C C MACHINE CONSTANTS FOR VAX 11/780 C (EXPRESSED IN INTEGER AND HEXADECIMAL) C THE HEX FORMAT BELOW MAY NOT BE SUITABLE FOR UNIX SYSYEMS C THE INTEGER FORMAT SHOULD BE OK FOR UNIX SYSTEMS C C DATA SMALL(1), SMALL(2) / 128, 0 / C DATA LARGE(1), LARGE(2) / -32769, -1 / C DATA RIGHT(1), RIGHT(2) / 9344, 0 / C DATA DIVER(1), DIVER(2) / 9472, 0 / C DATA LOG10(1), LOG10(2) / 546979738, -805796613 / C C DATA SMALL(1), SMALL(2) / Z00000080, Z00000000 / C DATA LARGE(1), LARGE(2) / ZFFFF7FFF, ZFFFFFFFF / C DATA RIGHT(1), RIGHT(2) / Z00002480, Z00000000 / C DATA DIVER(1), DIVER(2) / Z00002500, Z00000000 / C DATA LOG10(1), LOG10(2) / Z209A3F9A, ZCFF884FB / C C MACHINE CONSTANTS FOR VAX 11/780 (G-FLOATING) C (EXPRESSED IN INTEGER AND HEXADECIMAL) C THE HEX FORMAT BELOW MAY NOT BE SUITABLE FOR UNIX SYSYEMS C THE INTEGER FORMAT SHOULD BE OK FOR UNIX SYSTEMS C C DATA SMALL(1), SMALL(2) / 16, 0 / C DATA LARGE(1), LARGE(2) / -32769, -1 / C DATA RIGHT(1), RIGHT(2) / 15552, 0 / C DATA DIVER(1), DIVER(2) / 15568, 0 / C DATA LOG10(1), LOG10(2) / 1142112243, 2046775455 / C C DATA SMALL(1), SMALL(2) / Z00000010, Z00000000 / C DATA LARGE(1), LARGE(2) / ZFFFF7FFF, ZFFFFFFFF / C DATA RIGHT(1), RIGHT(2) / Z00003CC0, Z00000000 / C DATA DIVER(1), DIVER(2) / Z00003CD0, Z00000000 / C DATA LOG10(1), LOG10(2) / Z44133FF3, Z79FF509F / C C C***FIRST EXECUTABLE STATEMENT D1MACH C C THE CALL TO XERROR HAS BEEN COMMENTED TO GET A STAND ALONE ROUTINE C IT CAN BE ADAPTED TO FIT THE LOCAL ERROR HANDLING PROCEDURES C NOTE ADDED BY F. ROMANI 7/11/89 C C IF (I .LT. 1 .OR. I .GT. 5) C 1 CALL XERROR ('D1MACH -- I OUT OF BOUNDS', 25, 1, 2) C C D1MACH = DMACH(I) C RETURN C END C C QHA/Debye/Makefile0000644000175000017500000000051712341332533012241 0ustar mbamba.SUFFIXES: .f90 .f .o FC = ifort LD = $(FC) -static Debye_x = Debye.x FFLAGS = -O3 SRCS = Debye.f90 Debye_T.f debye3.f cheval.f d1mach.f OBJS = Debye.o Debye_T.o debye3.o cheval.o d1mach.o Debye_x:$(OBJS) $(LD) -o $(Debye_x) $(OBJS) .f.o : $(FC) $(FFLAGS) -c $< .f90.o : $(FC) $(FFLAGS) -c $< clean: rm -f *.o *.x QHA/Debye/Debye_T.f0000644000175000017500000000026412341332533012262 0ustar mbamba real*8 function Debye_T(x) implicit real*8(a-h,o-z) if(x.eq.0.d0) then d=0.333333333333333 else d=-x/(dexp(x)-1) + 4*debye3(x)/3 endif Debye_T=d return end QHA/Include/0000755000175000017500000000000012341332543011132 5ustar mbambaQHA/Include/Header0000755000175000017500000000456412341332533012260 0ustar mbamba#!/bin/sh #################################################################### # Copyright Eyvaz Isaev # # # Department of Physics, Chemistry, and Biophysics (IFM), # Linkoping University, Sweden # # Theoretical Physics Department, # Moscow State Institute of Steel and Alloys, Russia # (Technological University) # # isaev@ifm.liu.se, eyvaz_isaev@yahoo.com # # set environment variables # . ../environment_variables # # As input parameters you have to specify (there are no default parameters): # # Mandatory parameters: # # Atoms - specify atoms involved in your calculations, you can specify Fe1, Fe1, Cr1,Cr2, etc. # N.B.! in the same order as you did it in your self-consistent input file. # delta_e - frequency step (in cm{-1}) # # "Temperature" file which contains # T_start, T_end, T_delta # initial T, final T, and delta T for calculation of the phonon contribution (F_vib) to # the free energy, the heat capacity (C_v), phonon entropy (S_vib), and phonon internal # energy (E_int) # # T_list - list of temperatures for which the Debye temperature has to be calculated. # For lower T (do not specify T<10K !!!) calculations require more computer time, # starting from 10K is much faster # # Optional parameters: # Sysname - specify your system name you have considered, # required to see your system name in output files # SysInfo - Any information on your system (volume, pressure, etc.) will be reflected in the head part # of output file # # Input parameters for Quasiharonic calculations (fqha.in) # PHDOS.out - Total phonon DOS, you might specify any partial phonon DOS name but only # total phonon DOS is used for this purpose # Sysname.QHA.out - Name of output file for QHA calculations # T_start, T_end, T_step - starting T, the highest T used in QHA calculations, and T step # # # To start Phonon DOS calculatons you have to edit matdin.init file (See below) to specify # force constants matrix, and atomic masses # You need also "ttrinp" file to show Brillouin Zone: # See ttrinp file for explanation how you can manage it # There are some ttrinp files for a number of popular (FCC, BCC, Simple Cubic, and HCP) latticies # For these crystal structures you need no additional information and ttrinp file added # automatically. ############################################################################## QHA/Include/Running0000755000175000017500000000411512341332533012500 0ustar mbamba############################################################################ # Below run commands # Generate q-points $QHA_DIR/bin/tetra.x cp matdyn.init matdyn.init.tmp cat kpts_out >> matdyn.init.tmp echo EOF >>matdyn.init.tmp mv matdyn.init.tmp matdyn.in echo ' Recalculating omega(q) from C(R)' $BIN_DIR/matdyn.x < matdyn.in > matdyn.out nmodes=`head -1 frequency | cut -c 13-16 ` nkpt=`head -1 frequency | cut -c 23-26 ` natoms=`echo "scale=0; $nmodes/3" | bc -l` # cat >phdos1.in <phdos.in <name <out mv out PHDOS.out #rm -f name # Atomic related properties cat >atom_info < atom_name < atom_mass cat >name <out mv out projected_DOS.$Atom cp projected_DOS.$Atom projected.DOS echo "# $Sysname $Atom $SysInfo" >>Thermodynamics.$Atom $QHA_DIR/bin/Atom_projected_properties.x >>Thermodynamics.$Atom # # Mean Square Displacement calculations for each atoms cat name Temperature atom_mass > displacement.in $QHA_DIR/bin/Mean_square_displacement.x < displacement.in mv Displacements Displacements.$Atom done # Debye Temperature calculations $QHA_DIR/bin/Debye.x >> Theta_D #rm -f T_Debey.in # Finally, thermodynamic properties # # Parameters required for QHA calculations # Total Phonon DOS file # output file for C_V, S, Internal energy # cat >fqha.in <> fqha.in $QHA_DIR/bin/F_QHA.x ./ttrinp ;; 5) echo "Trigonal R: not implemented yet" exit ;; 6) c2a1=`head -1 $FC_file | cut -c 36-44` c2a=`echo "scale=8;(1/$c2a1)/2" | bc -l` echo $c2a sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_stetra > ./ttrinp ;; 7) echo "Running script instruction:" echo "See instructions in $QHA_DIR/tetrahedra/ttrinp_bct file to setup tetrahedra vertecies for c/a<1" echo "Then comment exit line by #" echo "And uncomment the next line" exit;; # cp $QHA_DIR/tetrahedra/ttrinp_bct ./ttrinp ;; 8) b2a1=`head -1 $FC_file | cut -c 25-33` c2a1=`head -1 $FC_file | cut -c 36-44` b2a=`echo "scale=8;(1/$b2a1)/2" |bc -l` c2a=`echo "scale=8;(1/$c2a1)/2" |bc -l` sed 's/YY/'$b2a'/g' $QHA_DIR/tetrahedra/ttrinp_ortho_simple > ttrinp1 sed 's/ZZ/'$c2a'/g' ttrinp1 > ./ttrinp rm -f ttrinp1;; 9) echo "Orthorhombic base centered: not implemented yet" exit ;; 10) echo "Orthorhombic face centered: not implemented yet" exit ;; 11) echo "Orthorhombic body centered: not implemented yet" exit ;; 12) echo "Monoclinic P: not implemented yet" exit ;; 13) echo "Monoclinic base centered: not implemented yet" exit ;; 14) echo "Triclinic: not implemented yet" exit ;; esac QHA/License_agreement0000644000175000017500000000036012341332533013101 0ustar mbambaPlease give a reference for the code if you find it useful. Thermodynamics properties were calculated using the QHA code written by Eyvaz Isaev which is distributed as a part of Quantum Espresso code, see http://www.quantum-espresso.org QHA/Examples/0000755000175000017500000000000012341332543011325 5ustar mbambaQHA/Examples/AlAs/0000755000175000017500000000000012341332543012145 5ustar mbambaQHA/Examples/AlAs/Edit_Me0000755000175000017500000000273712341332533013411 0ustar mbamba############################################################################## # Optional parameters, any information specific for the system studied # SysInfo='AlAs' # Mandatory parameters # Specify SystemName and Force Constants matrix Sysname='AlAs' FC_file='alas444.fc' # # Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file # Specify atoms in the unit cell as they specified in scf.in file # Specify atomic masses for these atoms in the same order as in scf.in # Specify the frequency step (delta_e) as well, but 0.75 is a good choice ibrav=2 atoms="Al As " mass="26.98 74.922 " delta_e=0.75 # Edit ONLY amass parameters # Please do not change flfrq='frequency' line # leave asr (acoustic sum rule) and flfrc lines cat >matdyn.init < Temperature <T_Debye.in < run_Phonon_DOS.sh chmod +x run_Phonon_DOS.sh ./run_Phonon_DOS.sh QHA/Examples/AlAs/alas444.fc0000644000175000017500000022706612341332533013647 0ustar mbamba 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7655930491 2 'As ' 68285.4024548272 1 1 0.0000000 0.0000000 0.0000000 2 2 0.2500000 0.2500000 0.2500000 T 13.7439582 0.0000000 0.0000000 0.0000000 13.7439582 0.0000000 0.0000000 0.0000000 13.7439582 1 2.5582107 0.0000000 0.0000000 0.0000000 2.5582107 0.0000000 0.0000000 0.0000000 2.5582107 2 -2.5582107 0.0000000 0.0000000 0.0000000 -2.5582107 0.0000000 0.0000000 0.0000000 -2.5582107 4 4 4 1 1 1 1 1 1 1 2.17005913679E-01 2 1 1 -5.06938862218E-03 3 1 1 1.00336620428E-04 4 1 1 -5.06938862218E-03 1 2 1 1.07967330641E-02 2 2 1 -6.07625849912E-04 3 2 1 -1.61530248405E-04 4 2 1 -5.06938862218E-03 1 3 1 4.17921167955E-03 2 3 1 -6.07625849912E-04 3 3 1 1.00336620428E-04 4 3 1 -6.07625849912E-04 1 4 1 1.07967330641E-02 2 4 1 -5.06938862218E-03 3 4 1 -1.61530248405E-04 4 4 1 -6.07625849912E-04 1 1 2 -5.06938862218E-03 2 1 2 -1.61530248405E-04 3 1 2 -6.07625849912E-04 4 1 2 1.07967330641E-02 1 2 2 -6.07625849912E-04 2 2 2 -3.22039210024E-04 3 2 2 -6.07625849912E-04 4 2 2 -2.56503159344E-04 1 3 2 -6.07625849912E-04 2 3 2 -1.61530248405E-04 3 3 2 -2.55050013283E-04 4 3 2 -2.65400768767E-04 1 4 2 -5.06938862218E-03 2 4 2 2.08639111358E-04 3 4 2 -2.55050013283E-04 4 4 2 -2.56503159344E-04 1 1 3 1.00336620428E-04 2 1 3 -6.07625849912E-04 3 1 3 4.17921167955E-03 4 1 3 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4 1 4 1.21258056338E-04 1 2 4 -2.56160409093E-03 2 2 4 9.73356142608E-04 3 2 4 -3.99142320331E-05 4 2 4 -2.17114253094E-04 1 3 4 -4.39388421551E-05 2 3 4 -3.99142320331E-05 3 3 4 -1.61263112517E-04 4 3 4 1.21258056338E-04 1 4 4 1.21258056338E-04 2 4 4 -2.17114253094E-04 3 4 4 1.21258056338E-04 4 4 4 1.16617821226E-04 QHA/Examples/environment_variables0000755000175000017500000000053312341332533015647 0ustar mbamba # BIN_DIR = path of compiled Quantum ESPRESSO executable matdyn.x # Usually this is $QEDIR/bin, where $QEDIR is the root # of the Quantum ESPRESSO source tree # QHA_DIR = root of the QHA package # The following is the typical setting if QHA is unpacked into $QEDIR QHA_DIR=`cd ../.. ; pwd` BIN_DIR=`cd ../../../bin ; pwd ` QHA/Examples/Si/0000755000175000017500000000000012341332543011700 5ustar mbambaQHA/Examples/Si/Si_444.fc0000644000175000017500000022701112341332533013162 0ustar mbamba 1 2 2 10.2615949 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 25591.1924913552 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3.12964062500E-05 1 1 4 9.06286078125E-03 2 1 4 -3.85419046875E-03 3 1 4 3.12964062500E-05 4 1 4 -3.56187968750E-04 1 2 4 -3.85419046875E-03 2 2 4 -1.61282343750E-04 3 2 4 -2.25671718750E-04 4 2 4 -4.64702968750E-04 1 3 4 3.12964062500E-05 2 3 4 -2.25671718750E-04 3 3 4 -2.78392968750E-04 4 3 4 -3.56187968750E-04 1 4 4 -3.56187968750E-04 2 4 4 -4.64702968750E-04 3 4 4 -3.56187968750E-04 4 4 4 -2.07991093750E-04 QHA/Examples/Si/Edit_Me0000755000175000017500000000271012341332533013133 0ustar mbamba############################################################################## # Optional parameters, any information specific for the system studied # SysInfo='Silicon' # Mandatory parameters # Specify SystemName and Force Constants matrix Sysname='Si' FC_file='Si_444.fc' # # Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file # Specify atoms in the unit cell as they specified in scf.in file # Specify atomic masses for these atoms in the same order as atoms in scf.in file # Specify the frequency step (delta_e) as well, but 0.75 is a good choice ibrav=2 atoms="Si1 Si2 " mass="28.01 28.01 " delta_e=0.75 # Edit ONLY amass parameters # Please do not change flfrq='frequency' line # leave asr (acoustic sum rule) and flfrc lines cat >matdyn.init < Temperature <T_Debye.in < run_Phonon_DOS.sh chmod +x run_Phonon_DOS.sh ./run_Phonon_DOS.sh QHA/Examples/README0000644000175000017500000000223312341332533012204 0ustar mbambaIn order to run examples, you should edit file "environment_variables", then move into each subdirectory (currently Al/, Si/, AlAs/) and run the "Run_Me" file. Reference results are in subdirectory "reference/". The "Run_me" file produces and executes a script "run_Phonon_DOS.sh". If you want to change what the example does, you may modify the "Edit_Me" file, or directly the "run_Phonon_DOS.sh" script. environment_variables: set the BIN_DIR and QHA_DIR variables */Edit_Me: optional parameters, system-specific information ################# JUST FOR INFO #################################### Header: You should not edit this file (in $QHA_DIR/Include) Tetrahedra: Contains info for tetrahedra (in $QHA_DIR/Include) Running: Contains all executable lines (in $QHA_DIR/Include) Run_Me: Merges Header, Edit_Me, Tetrahedra and Running files to produce run_phonon_DOS.sh which is started to produce output files for a number of thermodynamic properties in the framework of the Quasi-Harmonic Approximation (QHA) *.fc : force constant files (produced by Quantum ESPRESSO) reference/ : directory copnatins reference data for checking purposes QHA/Examples/Al/0000755000175000017500000000000012341332543011661 5ustar mbambaQHA/Examples/Al/Al4.fc0000644000175000017500000112735512341332533012630 0ustar mbamba 1 4 1 7.6439000 .0000000 .0000000 .0000000 .0000000 .0000000 1 'Al ' 24588.6885119929721 1 1 .0000000 .0000000 .0000000 2 1 .5000000 .5000000 .0000000 3 1 .5000000 .0000000 .5000000 4 1 .0000000 .5000000 .5000000 F 4 4 4 1 1 1 1 1 1 1 9.59658548455E-02 2 1 1 -2.55783907283E-03 3 1 1 -4.90926189209E-04 4 1 1 -2.55783907283E-03 1 2 1 1.15428838094E-04 2 2 1 -3.31576536097E-04 3 2 1 5.91178610438E-05 4 2 1 -3.31576536097E-04 1 3 1 1.35860716906E-05 2 3 1 -1.01265322081E-04 3 3 1 -1.82625138234E-04 4 3 1 -1.01265322081E-04 1 4 1 1.15428838094E-04 2 4 1 -3.31576536097E-04 3 4 1 5.91178610438E-05 4 4 1 -3.31576536097E-04 1 1 2 1.15428838094E-04 2 1 2 -3.31576536097E-04 3 1 2 5.91178610438E-05 4 1 2 -3.31576536097E-04 1 2 2 -1.16431480469E-05 2 2 2 2.26852512431E-04 3 2 2 -5.49559379719E-05 4 2 2 2.26852512431E-04 1 3 2 -5.17241194063E-05 2 3 2 -2.87411138469E-05 3 3 2 1.02897783894E-04 4 3 2 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3 -1.04624889167E-04 1 4 3 -2.73403758895E-04 2 4 3 -1.30720960836E-04 3 4 3 3.55110307172E-05 4 4 3 -1.30720960836E-04 1 1 4 -1.29193945561E-02 2 1 4 1.54006407927E-04 3 1 4 6.02114964297E-05 4 1 4 1.54006407927E-04 1 2 4 4.22421813984E-05 2 2 4 9.24810258281E-06 3 2 4 -5.51194348906E-06 4 2 4 9.24810258281E-06 1 3 4 4.22421813984E-05 2 3 4 9.24810258281E-06 3 3 4 -5.51194348906E-06 4 3 4 9.24810258281E-06 1 4 4 -1.29193945561E-02 2 4 4 1.54006407927E-04 3 4 4 6.02114964297E-05 4 4 4 1.54006407927E-04 3 3 4 2 1 1 1 -1.29197802688E-02 2 1 1 -1.29197802688E-02 3 1 1 4.56157825188E-05 4 1 1 4.56157825188E-05 1 2 1 1.51962127150E-04 2 2 1 1.51962127150E-04 3 2 1 1.08979076187E-05 4 2 1 1.08979076187E-05 1 3 1 5.76169626688E-05 2 3 1 5.76169626688E-05 3 3 1 -5.87861848750E-06 4 3 1 -5.87861848750E-06 1 4 1 1.51962127150E-04 2 4 1 1.51962127150E-04 3 4 1 1.08979076187E-05 4 4 1 1.08979076187E-05 1 1 2 -2.73780712150E-04 2 1 2 -2.73780712150E-04 3 1 2 6.70710680187E-05 4 1 2 6.70710680188E-05 1 2 2 -1.32007643825E-04 2 2 2 -1.32007643825E-04 3 2 2 -1.03756197356E-04 4 2 2 -1.03756197356E-04 1 3 2 3.32426443688E-05 2 3 2 3.32426443688E-05 3 3 2 8.68125646625E-05 4 3 2 8.68125646625E-05 1 4 2 -1.32007643825E-04 2 4 2 -1.32007643825E-04 3 4 2 -1.03756197356E-04 4 4 2 -1.03756197356E-04 1 1 3 -2.73780712150E-04 2 1 3 -2.73780712150E-04 3 1 3 6.70710680187E-05 4 1 3 6.70710680187E-05 1 2 3 -1.32007643825E-04 2 2 3 -1.32007643825E-04 3 2 3 -1.03756197356E-04 4 2 3 -1.03756197356E-04 1 3 3 3.32426443687E-05 2 3 3 3.32426443688E-05 3 3 3 8.68125646625E-05 4 3 3 8.68125646625E-05 1 4 3 -1.32007643825E-04 2 4 3 -1.32007643825E-04 3 4 3 -1.03756197356E-04 4 4 3 -1.03756197356E-04 1 1 4 -1.29197802688E-02 2 1 4 -1.29197802688E-02 3 1 4 4.56157825188E-05 4 1 4 4.56157825187E-05 1 2 4 1.51962127150E-04 2 2 4 1.51962127150E-04 3 2 4 1.08979076187E-05 4 2 4 1.08979076188E-05 1 3 4 5.76169626688E-05 2 3 4 5.76169626688E-05 3 3 4 -5.87861848750E-06 4 3 4 -5.87861848750E-06 1 4 4 1.51962127150E-04 2 4 4 1.51962127150E-04 3 4 4 1.08979076187E-05 4 4 4 1.08979076188E-05 3 3 4 3 1 1 1 2.52500273020E-03 2 1 1 2.52500273020E-03 3 1 1 2.12188517011E-05 4 1 1 2.12188517011E-05 1 2 1 2.12188517011E-05 2 2 1 2.12188517011E-05 3 2 1 -1.62819061239E-05 4 2 1 -1.62819061239E-05 1 3 1 2.12188517011E-05 2 3 1 2.12188517011E-05 3 3 1 -1.62819061239E-05 4 3 1 -1.62819061239E-05 1 4 1 2.52500273020E-03 2 4 1 2.52500273020E-03 3 4 1 2.12188517011E-05 4 4 1 2.12188517011E-05 1 1 2 5.37005283587E-04 2 1 2 5.37005283587E-04 3 1 2 -4.91561099152E-05 4 1 2 -4.91561099152E-05 1 2 2 -4.91561099152E-05 2 2 2 -4.91561099152E-05 3 2 2 -9.03904005427E-05 4 2 2 -9.03904005427E-05 1 3 2 -4.91561099152E-05 2 3 2 -4.91561099152E-05 3 3 2 -9.03904005427E-05 4 3 2 -9.03904005427E-05 1 4 2 5.37005283587E-04 2 4 2 5.37005283587E-04 3 4 2 -4.91561099152E-05 4 4 2 -4.91561099152E-05 1 1 3 2.86208653875E-04 2 1 3 2.86208653875E-04 3 1 3 9.69435420780E-05 4 1 3 9.69435420780E-05 1 2 3 9.69435420780E-05 2 2 3 9.69435420780E-05 3 2 3 -3.73438484595E-05 4 2 3 -3.73438484595E-05 1 3 3 9.69435420780E-05 2 3 3 9.69435420780E-05 3 3 3 -3.73438484595E-05 4 3 3 -3.73438484595E-05 1 4 3 2.86208653875E-04 2 4 3 2.86208653875E-04 3 4 3 9.69435420780E-05 4 4 3 9.69435420780E-05 1 1 4 5.37005283587E-04 2 1 4 5.37005283587E-04 3 1 4 -4.91561099152E-05 4 1 4 -4.91561099152E-05 1 2 4 -4.91561099152E-05 2 2 4 -4.91561099152E-05 3 2 4 -9.03904005427E-05 4 2 4 -9.03904005427E-05 1 3 4 -4.91561099152E-05 2 3 4 -4.91561099152E-05 3 3 4 -9.03904005427E-05 4 3 4 -9.03904005427E-05 1 4 4 5.37005283587E-04 2 4 4 5.37005283587E-04 3 4 4 -4.91561099152E-05 4 4 4 -4.91561099152E-05 3 3 4 4 1 1 1 9.59699248245E-02 2 1 1 1.19792675702E-04 3 1 1 2.09949874703E-05 4 1 1 1.19792675702E-04 1 2 1 1.20453507770E-04 2 2 1 -6.57584784219E-06 3 2 1 -4.86395962984E-05 4 2 1 -6.57584784219E-06 1 3 1 1.78566253766E-05 2 3 1 -4.86383858484E-05 3 3 1 -1.29822361422E-05 4 3 1 -4.86383858484E-05 1 4 1 1.20453507770E-04 2 4 1 -6.57584784219E-06 3 4 1 -4.86395962984E-05 4 4 1 -6.57584784219E-06 1 1 2 -2.56237924763E-03 2 1 2 -3.30731450180E-04 3 1 2 -9.70578409234E-05 4 1 2 -3.30731450180E-04 1 2 2 -3.31387745305E-04 2 2 2 2.26085706295E-04 3 2 2 -2.86123205234E-05 4 2 2 2.26085706295E-04 1 3 2 -9.90316625172E-05 2 3 2 -2.98670322047E-05 3 3 2 8.35554808641E-05 4 3 2 -2.98670322047E-05 1 4 2 -3.31387745305E-04 2 4 2 2.26085706295E-04 3 4 2 -2.86123205234E-05 4 4 2 2.26085706295E-04 1 1 3 -4.98729616455E-04 2 1 3 5.59934941578E-05 3 1 3 -1.78893299773E-04 4 1 3 5.59934941578E-05 1 2 3 5.41999011141E-05 2 2 3 -5.79855820484E-05 3 2 3 9.97126749703E-05 4 2 3 -5.79855820484E-05 1 3 3 -1.79969313417E-04 2 3 3 9.72656154328E-05 3 3 3 3.07990501139E-04 4 3 3 9.72656154328E-05 1 4 3 5.41999011141E-05 2 4 3 -5.79855820484E-05 3 4 3 9.97126749703E-05 4 4 3 -5.79855820484E-05 1 1 4 -2.56237924763E-03 2 1 4 -3.30731450180E-04 3 1 4 -9.70578409234E-05 4 1 4 -3.30731450180E-04 1 2 4 -3.31387745305E-04 2 2 4 2.26085706295E-04 3 2 4 -2.86123205234E-05 4 2 4 2.26085706295E-04 1 3 4 -9.90316625172E-05 2 3 4 -2.98670322047E-05 3 3 4 8.35554808641E-05 4 3 4 -2.98670322047E-05 1 4 4 -3.31387745305E-04 2 4 4 2.26085706295E-04 3 4 4 -2.86123205234E-05 4 4 4 2.26085706295E-04 QHA/Examples/Al/Edit_Me0000755000175000017500000000261212341332533013115 0ustar mbamba############################################################################## # Optional parameters, any information specific for the system studied # SysInfo='Al, Simple cubic' # Mandatory parameters # Specify SystemName and Force Constants matrix Sysname='Al4' FC_file='Al4.fc' # # Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file # Specify atoms in the unit cell as they specified in scf.in file # Specify atomic masses for these atoms in the same order as atoms in scf.in # Specify the frequency step (delta_e) as well, but 0.75 is a good choice ibrav=1 atoms="Al1 Al2 Al3 Al4 " mass="26.98 26.98 26.98 26.98 " delta_e=0.75 # Edit and add ONLY amass parameters # Please do not change flfrq='frequency' line # leave asr (acoustic sum rule) and flfrc lines cat >matdyn.init < Temperature <T_Debye.in < run_Phonon_DOS.sh chmod +x run_Phonon_DOS.sh ./run_Phonon_DOS.sh QHA/README0000644000175000017500000000471212341332533010432 0ustar mbambaQHA package, by Eyvaz Isaev - For Quasi-Harmonic Approximation Executable files can be compiled using the Compile script: tetra.x - to generate vertexes of microtetrahedra matdyn.x - to generate phonons for microtetrahedra vertexes Partial_phonon_DOS.x - to project DOS onto a specified atom and its polarization vector phonon_dos.x - to calculate phonon DOS and atom projected phonon DOS. Ghost_DOS.x - to remove "NaN" statements (taken as (DOS(i-1)+DOS(i+1))/2) with small (order of 0.5THz) frequency step in integration Atom_projected_properties.x - to integrate phonon DOS, and atom projected DOS to find out atom-specific contribution to the zero point vibration energy, phonon DOS, vibration energy, specific heat, entropy, internal energy, as well as LO and TA (g_x,g_y,g_z) components of atom-specific phonon DOS NB!!! The limitation for the program is the presence of only one frequency gap in the phonon spectrum, i.e. the program assumes that there are well separated low-lying "acoustic" modes and optical branches. Hopefully will be corrected for more complex structures to avoid this limitation. Debye.x - calculates the Debye temperature F_QHA.x - Total vibrational energy, the specific heat, entropy and internal energy in the quasiharmonic approximation C_v is in units of R, the universal gas constant. If you like to see C_v or S in kcal/(mol K) or J/(mol K) then just multilply the 4th column by a factor of 2 (in kcal/(mol K)), or 8.31 ( in J/(mol K)), respectively. Presumably one needs to divide C_v to a number of formula units in the unit cell. Mean_Square_Displacements.x - calculates exactly what is declared (in Ang^2) To start phonon calculations one needs the following files: run_Phonon_DOS.sh - the main script - see the Examples directory for examples matdyn.init - to specify the force constants matrix and atomic masses ttrinp - Brillouin zone (tetrahedra) information There are predefined ttrinp files for simple cubic, face centered cubic, body centered cubic, hexagonal, simple tetragonal and simple orthorhombic lattices. For body centered tetragonal with c/a<1 there are instructions on how to setup ttrinp file (it is quite easy). Maybe the same "trick" can be applied for other structures with more complicated Brillouin zone. QHA/Phonon_DOS/0000755000175000017500000000000012341332543011515 5ustar mbambaQHA/Phonon_DOS/parameters.h0000644000175000017500000000115712341332533014034 0ustar mbamba! GNU License ! Eyvaz Isaev ! evyaz_isaev@yahoo.com ! Eyvaz.Isaev@fysik.uu.se ! implicit real*8(a-h,o-z) integer ttr0,ttr character*4 atom common /xyz3/x(3),y(3),z(3) * /edh/e(5000) * /int1/ats(500),ads(500),a0(4,500) * /int2/rog(500),roz(500) * /hrog/har(100,500) * /mesh1/npnt,ntet(25),nt0 * /mesh2/pnt(3,10000),ttr(4,81000),omg48,pnt0(3,25),ttr0(4,25) * /ttrinf/ndiv,npnt0,ntet0 * /int/ot,ef,ts,ds * /zb/zbk(3), ki * /vcell/vol * /zones/nzone * /types/atom(25) * /fordos/emax,delta_e,nstep QHA/Phonon_DOS/phonon_dos.f0000644000175000017500000000565612341332533014045 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se ! evyaz_isaev@yahoo.com ! ! This program calculates phonon density of states using the tetrahedra method ! frequences are in cm^{-1} ! a frequency step delta_e (cm^{-1}) is read from temporary phdos.in file ! Suitable for Espresso 3.0 and higher versions include 'parameters.h' ! initial parameters parameter (nmax=10000) c reading frequences read(5,'(12X,I4,6X,I4)') nzone, Nkpt !!! NB nzone=3*natoms irec=14*nzone nstar=nzone natoms=nzone/3 print*, 'natoms==', natoms print*,'irec====',irec open(2,file='eigenv',access='direct',form='unformatted', * recl=irec) do 4 ki=1,nkpt read(5,*) read(5,*) (e(l),l=1,nzone) write(2,rec=ki) (e(l),l=1,nzone) if(ki.eq.1) then E_min=e(1) E_max=e(1) endif do i=1,nzone if(e(i).le.E_min) E_min=e(i) if(e(i).ge.E_max) E_max=e(i) enddo 4 continue 12 format(8f10.4) close(2) ! print*,'Testing eigenv' open(9,file='phdos.in',access='sequential') read(9,*) delta_e print*, delta_e read(9,*) (atom(i),i=1,natoms) print*,atom(1),atom(2) close(9) ! give some delta ~0.0001 then E_min=0 if(E_min.gt.0.0) then Emin=0.0 else Emin=E_min write(6,'("It seems you have imaginary frequences.\ * Hopefully you know what you are doing")') endif ! We take somewhat larger frequency range if(E_max.le.100) then Emax=E_max*(1+0.06) else if(E_max.gt.100.and.E_max.lt.500) then Emax=E_max*(1+0.05) else if(E_max.gt.500.and.E_max.lt.1000) then Emax=E_max*(1+0.04) else if(E_max.gt.1000) then Emax=E_max*(1+0.03) endif nstep=aint((Emax-Emin)/delta_e) - 1 if(nstep.gt.nmax) then write(6, * '("Be sure your phonon spectrum is correct: Emax >2500 cm-1")') write(6,'("Or you do not use very small delta_e")') stop endif print*,'nstep====', nstep open(17,file='eigenv',access='direct',form='unformatted', * recl=irec) do 41 ki=1,11 read(17,rec=ki) (e(i),i=1,3) write(6,121) (e(i),i=1,3) 41 continue 121 format(8f10.4) close(17) print*,'E_min=',E_min,' E_max=', E_max print*,'nstep====', nstep call k_brillouin call generate_tetra(npnt) ! open(unit=8,file='PHDOS.out',access='sequential',form='formatted') rewind 8 print*,'before integration: E_min=', E_min,' E_max=', E_max write(8,'("#", I4)') natoms write(8,'("#", I6," ",2f14.8)') nstep, emax, delta_e do 1 i=1,nstep e1=emin+delta_e*(i-1) call Integration(e1,tdos,dos,1) write(8,2) e1,dos 1 continue 2 format(2f14.8) close(8) stop end QHA/Phonon_DOS/k_brillouin.f0000644000175000017500000000177412341332533014205 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, ! eyvaz_isaev@yahoo.com ! SUBROUTINE K_BRILLOUIN INCLUDE 'parameters.h' OPEN(UNIT=7,FILE='ttrinp',ACCESS='SEQUENTIAL') REWIND (7) WRITE(6,9) READ(7,*) NPNT0,NTET0,NDIV WRITE(6,'(3I4)') NPNT0,NTET0,NDIV DO 5 KI=1,NPNT0 READ(7,*)(PNT0(I,KI),I=1,3) WRITE(6,'(3f10.6)') (PNT0(I,KI),I=1,3) 5 CONTINUE npt=npnt0 DO 6 KI=1,NTET0 READ(7,*) (TTR0(I,KI),I=1,4) 6 CONTINUE WRITE(6,9) 9 FORMAT(6('*'),' input tetrahedra for BZ-integration ',6('*')) RETURN END QHA/Phonon_DOS/det3.f0000644000175000017500000000126512341332533012526 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com ! real*8 function det3(x,y,z) real*8 x,y,z, s1, s2, s3 dimension x(3),y(3),z(3) s1=x(1)*(y(2)*z(3)-y(3)*z(2)) s2=y(1)*(x(2)*z(3)-x(3)*z(2)) s3=z(1)*(x(2)*y(3)-x(3)*y(2)) det3=s1-s2+s3 return end QHA/Phonon_DOS/generate_tetra.f0000644000175000017500000000770512341332533014665 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com ! ! Adopted from a program published in a preprint (early 90th) of Lebedev Physical Institute (Moscow) ! Early versions of this program was used in ab initio psedopotentials code of E.I.Isaev ! subroutine generate_tetra(npt) include 'parameters.h' PARAMETER (KMAX=15000) C dimension lstpnt(100000),iarr(4),pnt1(4,4) integer ttrin(4,27000) EQUIVALENCE(IARR(1),I),(IARR(2),J),(IARR(3),K),(IARR(4),L) C COMMON /INTET/ NIN,TTRIN omg=0.D0 NPNT=0 nt0=ntet0 n1=ndiv NTETMX=N1**3 write(6,991) 991 format(22('*'),' generate_tetra ',21(('*'))) 998 FORMAT(4I3) PRINT *,' NT0=',NT0,' NTETMX=',NTETMX GOTO 11 12 DO 58 KTET0=1,NT0 LKTET=NTETMX*(KTET0-1) DO 141 I=1,4 IPNT=TTR0(I,KTET0) DO 140 K=1,3 PNT1(K,I)=PNT0(K,IPNT) 140 CONTINUE PNT1(4,I)=1. 141 CONTINUE PRINT 100,((PNT1(II,JJ),JJ=1,4),II=1,4) 100 FORMAT(1X,4F9.4) ot=dabs(det4(pnt1))/6. omg=omg+ot WRITE(6,99) ot 99 format(' volume of tetrahedron =',f9.5) NUM=0 DO 21 IJK=0,N1 L=N1-IJK DO 21 JK=0,IJK I=IJK-JK DO 21 K=0,JK J=JK-K NUM=NUM+1 NPNT=NPNT+1 C WRITE(6,*)'I,J,K,L,PNT',I,J,K,L,NPNT IF(NPNT.GT.KMAX) then print*,'NPNT==',npnt,' KMAX=',kmax STOP'MAXIMUM NUMBER OF K-POINTS EXCEEDED' endif DO 23 M1=1,3 PNT(M1,NPNT)=0. DO 23 M2=1,4 23 PNT(M1,NPNT)=PNT(M1,NPNT)+PNT0(M1,TTR0(M2,KTET0))*IARR(M2)/N1 IF(I.NE.0.AND.J.NE.0.AND.K.NE.0.AND.L.NE.0)GOTO 22 DO 1 IND=1,NPNT-1 IF (NPNT.EQ.1)GOTO 1 S=0. DO 2 KCHK =1,3 2 S=S+dABS(PNT(KCHK,IND)-PNT(KCHK,NPNT)) IF(S-.0001)3,3,1 1 CONTINUE IND=0 3 IF(IND.EQ.0) GOTO 22 NPNT=NPNT-1 LSTPNT(NUM)=IND GOTO 21 22 LSTPNT(NUM)=NPNT 21 CONTINUE 20 DO 10 IT =1,NTETMX LIT=LKTET+IT DO 10 K=1,4 I25=TTRIN(K,IT) TTR(K,LIT)=LSTPNT(I25) !!10 print*,'ttr in trmsh7',lit,ttr(k,lit) 10 continue NTET(KTET0)=N1**3 58 CONTINUE npt=npnt omg48=1./omg*2. write(6,98) omg,omg48 c write(10,98) omg,omg48 98 format(' total volume of BZ is =',f9.4,' omg48=',f9.4) write(6,992) c write(10,992) 992 format(18('*'),' end of generate_tetra ',18('*')) DO 777 JJ=1,NPNT c PRINT*, (PNT(II,JJ),II=1,3) C PRINT*, ((PNT(II,JJ),II=1,3),JJ=1,NPNT) 777 CONTINUE RETURN C GET TTRIN 11 NIN=0 DO 15 IJK=0,N1 DO 15 JK=0,IJK I=IJK-JK DO 15 K=0,JK J=JK-K IF(IJK.EQ.N1)GOTO 15 IF(IJK.EQ.N1-1)GOTO 16 IF(IJK.EQ.N1-2)GOTO 17 CALL TTRGEN(I,J,K,6) 17 DO 18 L=2,5 18 CALL TTRGEN(I,J,K,L) 16 CALL TTRGEN(I,J,K,1) 15 CONTINUE GOTO 12 C************************************** C GET LSTPNT END SUBROUTINE TTRGEN(I1,J1,K1,L) INTEGER TTRIN(4,27000),IND(3,4,6) COMMON/INTET/NIN,TTRIN DATA IND / 0,0,0, 1,0,0, 0,1,0, 0,0,1, 1 1,0,0, 0,1,0, 0,0,1, 1,0,1, 2 1,0,0, 0,1,0, 1,1,0, 1,0,1, 3 0,0,1, 0,1,0, 0,1,1, 1,0,1, 4 0,1,1, 0,1,0, 1,1,0, 1,0,1, 5 1,1,0, 0,1,1, 1,0,1, 1,1,1/ NUM(I,J,K)=I*(I+1)*(I+2)/6+J*(J+1)/2+K+1 NIN=NIN+1 DO 1 M=1,4 K=IND(3,M,L)+K1 JK=K+IND(2,M,L)+J1 IJK=JK+IND(1,M,L)+I1 1 TTRIN(M,NIN)=NUM(IJK,JK,K) RETURN END QHA/Phonon_DOS/Tetrahedra.f0000644000175000017500000000726312341332533013756 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com ! ! Adopted from a program published in a preprint (early 90th) of Lebedev Physical Institute (Moscow) ! Early versions of this program was used in ab initio psedopotentials code of E.I.Isaev ! SUBROUTINE Tetrahedra(E0,ns,IV) include 'parameters.h' DIMENSION IND(4),L(4),e0(4),et(4) LOGICAL GF GF(Xx)=EF.GT.Xx DF(Xx)=EF-Xx lv=ns if(iv.eq.0) lv=1 DO 10 I=1,4 10 IND(I)=1 DO 1 I=1,3 I1=I+1 DO 1 J=I1 ,4 IF(E0(I).GT.E0(J))GOTO 2 IND(I)=IND(I)+1 GOTO 1 2 IND(J)=IND(J)+1 1 CONTINUE DO 20 I=1,4 JJ=IND(I) L(JJ)=I 20 ET(JJ)=E0((I)) c print*,et IF(GF(ET(4))) GOTO 4 TS=0. DS=0. DO 24 K=1,LV ADS(K)=0. 24 ATS(K)=0. RETURN 4 IF(GF(ET(3))) GOTO 5 EF4=DF(ET(4)) E24=EF4/(ET(2)-ET(4)) E14=EF4/(ET(1)-ET(4)) E34=EF4/(ET(3)-ET(4)) TMP=E24*E14*E34*OT DS=TMP*3.0/EF4 TS=TMP IF(IV.EQ.1)THEN DO 25 K=1,LV A14=E14*( A0(L(1),K)- A0(L(4),K)) A34=E34*(A0(L(3),K)-A0(L(4),K)) A24=E24*( A0(L(2),K)- A0(L(4),K)) ADS(K)=DS*(A0(L(4),K)+(A24+A14+A34)*.33333333) 25 ATS(K)=TS*(A0(L(4),K)+(A24+A14+A34)*.25) ENDIF RETURN 5 IF(GF(ET(2)))GOTO6 C SECTION IS A QUADRANGLE OM23=ET(2)-ET(3) C DIVIDING INTO TWO TETRAHEDRA C THE FIRST TETRAHEDRON DOM1=DF(ET(4)) DOM11=ET(1)-ET(4) DOM12=ET(2)-ET(4) DOM13=DOM1 F1=1./DOM11/DOM12*(ET(2)-EF)/OM23 C THE SECOND TETRAHEDRON DOM2=-DF(ET(1)) DOM21=DOM2 DOM22=ET(1)-ET(3) DOM23=ET(1)-ET(4) F2=1./DOM22/DOM23 G2=(EF-ET(3))/OM23 C DS=(DOM1*F1+DOM2*F2*G2)*3.*OT TS=(DOM1**2*F1+(1.-DOM2**2*F2)*G2)*OT IF(IV.EQ.1)THEN DO 26 K=1,LV PP1=A0(L(4),K) PP2=A0(L(1),K) PMDL=A0(L(3),K)+(A0(L(2),K)-A0(L(3),K))*DF(ET(3))/(ET(2)-ET(3)) PI11=(PP2-PP1)/DOM11 PI12=(A0(L(2),K)-PP1)/DOM12 PI13=(PMDL-PP1)/DOM13 PIDS1=(PI11+PI12+PI13)*.333333333 PITS1=(PI11+PI12+PI13)*.25 PI21=-(PP2-PMDL)/DOM21 PI22=-(PP2-A0(L(3),K))/DOM22 PI23=-(PP2-PP1)/DOM23 PIDS2=(PI21+PI22+PI23)*.333333333 PITS2=(PI21+PI22+PI23)*.25 ADS(K)=(DOM1*F1*(PP1+DOM1*PIDS1) 1 +DOM2*F2*G2*(PP2+DOM2*PIDS2))*3.*OT ATS(K)=(DOM1**2*F1*(PP1+DOM1*PITS1) 1 +((PMDL+PP1+PP2+A0(L(3),K))*.25 2 -DOM2**2*F2*(PP2+DOM2*PITS2))*G2)*OT 26 CONTINUE ENDIF RETURN 6 IF(GF(ET(1)))GOTO7 EF1=DF(ET(1)) E14=EF1/(ET(1)-ET(4)) E12=EF1/(ET(1)-ET(2)) E13=EF1/(ET(1)-ET(3)) TMP=E12*E13*E14*OT C !NB TMP<0,EF1<0 DS=TMP*3./EF1 TS=OT+TMP IF(IV.EQ.1)THEN DO 27 K=1,LV A14=E14*( A0(L(1),K)- A0(L(4),K)) A13=E13*(A0(L(1),K)-A0(L(3),K)) A12=E12*( A0(L(1),K)- A0(L(2),K)) ADS(K)=DS*(A0(L(1),K)+(A12+A14+A13)*.33333333) 27 ATS(K)=(A0(1,K)+A0(2,K)+A0(3,K)+A0(4,K))*.25*OT 1 +TMP*(A0(L(1),K)+(A12+A14+A13)*.25) ENDIF RETURN 7 TS=OT DS=0. DO 28 K=1,LV ADS(K)=0. 28 ATS(K)=(A0(1,K)+A0(2,K)+A0(3,K)+A0(4,K))*.25*OT RETURN END QHA/Phonon_DOS/tetra.f0000644000175000017500000000154612341332533013010 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, ! eyvaz_isaev@yahoo.com ! C subroutine tetra C Program tetra to generate k-points for integration C over the BZ program tetra include 'parameters.h' open(9,file='kpts_out',form='formatted') wgt=1.0 call k_brillouin call generate_tetra(npnt) write(9,71) npnt do j=1,npnt write(9,788) (pnt(i,j),i=1,3), wgt enddo 788 format(3x,4f10.5) 71 format(i4) close(9) stop C return end QHA/Phonon_DOS/ttrinp0000644000175000017500000000074312341332533012763 0ustar mbamba 4 1 16 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 0.500000 0.500000 0.000000 1.000000 0.000000 0.000000 1 2 3 4 4 - total number of tetrahedra vertexes 1 - number of tetrahera comprising the IBZ 16 - each tetrahedra edge is divided by 16 Next lines are vertex coordinates in cartesian Next 4 integer numbers are for tetrahedra vertex order (i.e. how they are connected, in this particular case from point 1 to 4 thoroghout 2 and 3)QHA/Phonon_DOS/det4.f0000644000175000017500000000221712341332533012525 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com function det4(pnt1) real*8 pnt1,x,y,z,s, s1, s2, s3, s4, det3, det4 dimension pnt1(4,4),x(3),y(3),z(3) do 1 i=1,3 x(i)=pnt1(i,2) y(i)=pnt1(i,3) 1 z(i)=pnt1(i,4) s1=det3(x,y,z) do 2 i=1,3 x(i)=pnt1(i,1) y(i)=pnt1(i,3) 2 z(i)=pnt1(i,4) s2=det3(x,y,z) do 3 i=1,3 x(i)=pnt1(i,1) y(i)=pnt1(i,2) 3 z(i)=pnt1(i,4) s3=det3(x,y,z) do 4 i=1,3 x(i)=pnt1(i,1) y(i)=pnt1(i,2) 4 z(i)=pnt1(i,3) s4=det3(x,y,z) s=s1-s2+s3-s4 if(dabs(s).le.1.d-12) then write(6,5) 5 format(8('*'),' WARNING: error in det4 due wrong input in ttrinp * ',8('*') / * 6('*'),' volume of a tetrahedron must not equal zero ',6('*')) stop endif det4=s return end QHA/Phonon_DOS/Integration.f0000644000175000017500000000603112341332533014146 0ustar mbamba! ! Copyright (C) 2006 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 . ! GNU License ! ! Eyvaz Isaev ! ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys ! (Technological University) ! ! Condensed Matter Theory Group, ! Uppsala University, Sweden ! ! Eyvaz.Isaev@fysik.uu.se ! eyvaz_isaev@yahoo.com ! ! Adopted from a program published in a preprint (early 90th) of Lebedev Physical Institute (Moscow) ! Early versions of this program was used in ab initio psedopotentials code of E.I.Isaev ! subroutine integration(e_init,tdos,dos,lpartial) include 'parameters.h' dimension e0(4),pnt1(4,4), gx(3) C ef=e_init irec=14*nzone jrec=14*nzone*nzone open(unit=17,file='eigenv',access='direct',recl=irec, *form='unformatted') open(unit=21,file='partial_DOS',access='direct',recl=jrec, *form='unformatted') ! NB!!! in phonon calculations NZONE=3*NATOMS N6=NZONE NS=NZONE DOS=0.D0 TDOS=0.D0 natoms=n6/3 c DO 1 I=1,NS rog(I)=0.D0 1 roz(i)=0.D0 NTETMX=NTET(1) DO 120 KTET0=1,NT0 LKTET=NTETMX*(KTET0-1) LKTET1=LKTET+1 DO 30 I=1,4 IPNT=TTR(I,LKTET1) DO 20 K=1,3 PNT1(K,I)=PNT(K,IPNT) 20 CONTINUE PNT1(4,I)=1D0 30 CONTINUE ot=abs(det4(pnt1))/6.0 NKTT=NTET(KTET0) DO 110 KTET=1,NKTT LK=LKTET+KTET DO 70 NZ=1,N6 DO 60 I=1,4 IPNT=TTR(I,LK) read(17,rec=ipnt)(e(j),j=1,n6) read(21,rec=ipnt)((har(j,k),k=1,ns),j=1,n6) e0(i)=e(nz) DO 2 J=1,NS a0(i,j)=har(nz,j) 2 CONTINUE 60 CONTINUE CALL Tetrahedra(e0,ns,1) TDOS=TDOS+TS DOS=DOS+DS DO 3 J=1,NS rog(J)=rog(J)+ATS(J) roz(J)=roz(J)+ADS(J) 3 CONTINUE 70 CONTINUE 110 CONTINUE 120 CONTINUE ! ! We norm phonon DOS so that the integrated DOS is equal 3N ! No spin polarization in phonon calcultions, so we introduce a factor 0.5 ! TDOS=TDOS*OMG48*0.5 DOS=DOS*OMG48*0.5 DO 4 I=1,NS rog(I)=rog(I)*OMG48*0.5 4 roz(I)=roz(I)*OMG48*0.5 s1=roz(1)+roz(2)+roz(3) 99 FORMAT(' Freq,Tot_DOS,DOS==',7(1X,G14.7)) WRITE (6,99) ef,TDOS,DOS,s1,roz(1),roz(2),roz(3) do natom=1,natoms iunit=30+natom open(unit=iunit,file='projected_DOS.'//atom(natom), * access='sequential',form='formatted') if(ef.eq.0.) then write(iunit,'("#",7X,"E",10X," DOS",14X,"PDOS",13X,"g_x", * 13X,"g_y",13X,"g_z")') write(iunit,'("# ",i4,f14.6,f6.3)') nstep,emax,delta_e endif pdos=0.d0 do imode=1,3 pdos=pdos+roz(3*(natom-1)+imode) gx(imode)=roz(3*(natom-1)+imode) enddo WRITE (iunit, '(f12.4,5(3XG14.7))') ef,dos,pdos,gx(1), * gx(2),gx(3) enddo close(17) close(21) RETURN END QHA/Phonon_DOS/Makefile0000644000175000017500000000074012341332533013155 0ustar mbamba.SUFFIXES: .f .o FC = ifort LD = $(FC) -static DOS = phonon_dos.x TET = tetra.x #Linux #FFLAGS = -O3 -ffast-math -fno-f2c FFLAGS = -O3 OBJ1 = phonon_dos.o k_brillouin.o generate_tetra.o det3.o det4.o \ Tetrahedra.o Integration.o OBJ2 = tetra.o k_brillouin.o generate_tetra.o det3.o det4.o all: tetra phdos tetra: $(OBJ2) $(LD) -o $(TET) $(OBJ2) $(LIBS) phdos: $(OBJ1) $(LD) $(OBJ1) $(LIBS) -o $(DOS) .f.o : $(FC) $(FFLAGS) -c $< clean: rm -f *.o QHA/tetrahedra/0000755000175000017500000000000012341332543011672 5ustar mbambaQHA/tetrahedra/ttrinp_hcp0000644000175000017500000000031112341332533013761 0ustar mbamba 6 3 12 0.00000 0.00000 0.00000 0.00000 0.57735 0.00000 -0.33333 0.57735 0.00000 0.00000 0.00000 X 0.00000 0.57735 X -0.33333 0.57735 X 1 2 3 6 1 4 5 6 1 5 6 2 QHA/tetrahedra/ttrinp_sc0000644000175000017500000000022612341332533013621 0ustar mbamba 4 1 12 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.000000 1 2 3 4 QHA/tetrahedra/ttrinp_stetra0000644000175000017500000000051112341332533014513 0ustar mbamba 6 3 12 0.000000 0.000000 0.000000 !G 1 0.000000 0.500000 0.000000 !X 2 0.500000 0.500000 0.000000 !M 3 0.000000 0.000000 X !Z 4 0.500000 0.500000 X !A 5 0.000000 0.500000 X !R 6 1 4 5 6 ! G Z A R 1 5 6 3 ! G A R M 1 6 2 3 ! G R X M QHA/tetrahedra/ttrinp_bct0000644000175000017500000000111012341332533013755 0ustar mbamba 7 4 12 0.00000 0.00000 0.00000 ! Gamma 1.00000 0.00000 0.00000 ! Z 0.50000 0.50000 0.00000 ! X 1.00000 0.00000 0.19481 ! V 0.50000 0.50000 0.60680 ! P 0.50000 0.00000 0.60680 ! N 0.00000 0.00000 1.01879 ! Z' 1 2 3 5 1 2 4 5 1 4 5 6 1 5 6 7 How to get vertexes V P N, Z' for bct lattices with c a 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5000000000 -0.5000000000 0.5000000000 0.5000000000 -0.5000000000 0.5000000000 0.0000000000 -0.3103448276 0.6896551724 0.0000000000 0.3103448276 0.3103448276 0.0000000000 0.3103448276 0.3103448276 0.5000000000 0.0000000000 0.0000000000 0.5000000000 QHA/SRC/0000755000175000017500000000000012341332543010176 5ustar mbambaQHA/SRC/atom_info.f900000644000175000017500000000127012341332533012470 0ustar mbamba! Find atomic symbol and atomic mass for current atom from the list ! character*4 Atom(100), dummy, dummy1,dummy2, dummy3, dummy4 real*8 amass(100) read(5,*) N ! read(5,'(a,a,a,a,a,a,a,a,a,a)') (Atom(i), i=1,N) read(5,'(10a)') (Atom(i), i=1,N) read(5,*) (amass(i), i=1,N) open(1,file='atom_name') read(1,'(a4)') dummy dummy1=' '//dummy dummy2=' '//dummy dummy3=' '//dummy dummy4=' '//dummy//' ' do i=1,N if(Atom(i).eq.dummy.or.Atom(i).eq.dummy1.or. & & Atom(i).eq.dummy2.or.Atom(i).eq.dummy3.or.Atom(i).eq.dummy4) then write(6,'(f10.4)') amass(i) stop endif enddo close(1) stop 'equivalent atomic symbols are not found ' end QHA/SRC/F_QHA.f900000755000175000017500000001414512341332533011403 0ustar mbamba! ! Copyright (C) 2006 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 . ! ! Eyvaz Isaev, Copyright 2005-2008 ! ! Department of Physics, Chemistry, and Biophysics (IFM), Linkoping University, Sweden ! ! Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Russia ! ! Materials Theory Group, Institute of Physics and Materials Science, Uppsala University, Sweden ! ! isaev@ifm.liu.se ! eyvaz_isaev@yahoo.com ! ! Given phonon DOS, calculates: ! ! F0 - zero vibration energy, ZVE (Ry/cell) ! E_int - the internal energy (Ry/cell) ! F_vib - the phonon contribution to the free energy (Ry/cell) including the ZVE ! C_v - the heat capacity at a constant volume (in units of R, the universal gas constant) ! S - entropy (in units of R, the universal gas constant ) ! u^2 - mean square displacement, in Ang^2 ! ! Parameters used ! T in K, ! F_vib in Ry/cell, ! C_v in R (the universal gas constant, so that C_v(\infty) \to 3NR) ! where N is the number of atoms considered, ! S in R ! Zero vibration energy in Ry/cell, ! phonon DOS has the norm of 3*N ! ! from R to J/(mol K) multiply C_v by 8.314 ! from R to cal/(mol K) multiply C_v by 1.985 ! from Web: R equal to 8.314 joules per Kelvin or 1.985 calories ! ! PHDOS.out - name of the phonon DOS file obtained by means of either matdyn.x ! applying dos=.true. option (then copy your phonon DOS file to PHDOS.out) ! or the program with projected phonon DOS. ! ! Avoid using another DOS filename otherwise the program will try to read projected DOS. ! ! Output file is suitable for visualization using Gnuplot (www.gnuplot.info) or Xmgace (Xmgr). ! ! MSD calculations moved to MSD.f90 ! Keep in mind: preliminary u^2 estimations are for simple metals or semiconductors (one atom type only!) ! If Theta_D is unknown, then set up Theta_D=0 or negatve, so that preliminary u^2 estimations are avoided. ! High temperature estimaton for u^2 is given at room temperature ! program fqha ! implicit none integer, parameter:: ndivx=10000 real(kind=8) :: dos(ndivx),nu(ndivx),a1,a2,a3 real(kind=8) :: pdos(ndivx),gx(ndivx),gy(ndivx),gz(ndivx) real(kind=8) :: de, emax, norm,norm_tot real(kind=8) :: F0, F0_tot, Ftot, Free, Ftot_sum, Free_sum, S0, E_internal ! real(kind=8) :: CV, CV_tot, E_int, q1,q2,q3,Entropy integer :: T_start, T_end, T_delta real(kind=8) :: coth, norm_par, x, T ! real(kind=8) :: Theta_D,prefactor,amass, factor2 integer :: i,ndiv,n character(len=80) :: filename, outfile character(len=9) :: dos_file, dosfile character(len=1) :: dummy ! coth(x)=(dexp(x)+dexp(-x))/(dexp(x) - dexp(-x)) ! ! ! Used constants a1=0.5d0/13.6058d0/8065.5d0 a2=8.617d-5/13.6058d0 a3=1.0d0/8065.5d0/8.617d-5 dos_file='PHDOS.out' read(5,'(a)') filename read(5,'(a)') outfile read(5, *) T_start, T_end, T_delta dosfile=filename(1:9) open(unit=1,file=filename) read (1,*) read (1,*) dummy, ndiv, emax, de if (ndiv.gt.ndivx) stop ' ndivx too small' print*, 'ndiv from file ===', ndiv if(dosfile.eq.dos_file) then i=1 1 read(1,*, end=98) nu(i),dos(i) i=i+1 goto 1 ! else i=1 2 read(1,*,end=98) nu(i),dos(i),pdos(i),gx(i),gy(i),gz(i) i=i+1 goto 2 ! endif 98 continue close(1) ! ndiv = i - 1 ! print*, 'ndiv===', ndiv if(dosfile.ne.dos_file) then norm_par=0. do i=2,ndiv-3,3 norm_par = norm_par + 3*pdos(i)+3*pdos(i+1)+2*pdos(i+2) enddo norm_par=norm_par*de*3/8 print*, 'norm_partial==', norm_par endif open(unit=1,file=outfile,status='unknown') do T=T_start,T_end,T_delta ! norm=0.d0 F0=0.d0 Free=0.d0 Ftot=0.d0 CV=0.d0 S0=0.d0 E_int=0.d0 ! do i=2,ndiv-3,3 norm = norm + 3*dos(i)+3*dos(i+1)+2*dos(i+2) F0= F0 + 3*dos(i)*a1*nu(i)+3*dos(i+1)*a1*nu(i+1)+ & & 2*dos(i+2)*a1*nu(i+2) q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T ! The next is the phonon contribution to the free energy without ZVE ! ! Ftot=Ftot + 3*dos(i)*a2*T*dlog(1.d0-exp(-2*q1)) + & ! & 3*dos(i+1)*a2*T*dlog(1.d0-exp(-2*q2)) + & ! & 2*dos(i+2)*a2*T*dlog(1.d0-exp(-2*q3)) ! E_int = E_int + 3*dos(i)*a1*nu(i)*coth(q1) + & & 3*dos(i+1)*a1*nu(i+1)*coth(q2) + & & 2*dos(i+2)*a1*nu(i+2)*coth(q3) ! ! Free = Free + 3*dos(i)*a2*T*dlog(2.*sinh(q1)) + & & 3*dos(i+1)*a2*T*dlog(2.*sinh(q2)) + & & 2*dos(i+2)*a2*T*dlog(2.*sinh(q3)) ! ! CV = CV + 3*dos(i)*q1*q1/sinh(q1)**2 + & & 3*dos(i+1)*q2*q2/sinh(q2)**2 + & & 2*dos(i+2)*q3*q3/sinh(q3)**2 ! ! S: a2*dos(i)*[ ] ! S0 = S0 + 3*dos(i)*(q1*coth(q1) - dlog(2*sinh(q1))) + & & 3*dos(i+1)*(q2*coth(q2) - dlog(2*sinh(q2))) + & & 2*dos(i+2)*(q3*coth(q3) - dlog(2*sinh(q3))) enddo norm_tot=norm*de*3/8 F0_tot=F0*de*3/8 ! Ftot_sum=Ftot*de*3/8 + F0_tot E_internal=E_int*de*3/8 Free_sum=Free*de*3/8 CV_tot=CV*de*3/8 Entropy=S0*de*3/8 if(T.eq.T_start) then write(1,'("# Zero vibration energy:",f18.10,2x, "(Ry/cell)")') F0_tot write(1,'("# Phonon DOS norm :",2x, f12.6, 6x, "! 3N for check purpose, N number of atoms in the unit cell")') norm_tot write(1,'("# T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B ")') write(1,'("#")') ! write(1,'("# T E_internal F_vibration Specific heat (C_v) Entropy u2")') write(1,'("# T", 9X,"E_internal",8X, "F_vibration",10X, "Specific heat (C_v)",7X,"Entropy")') write(1,'(108("#"))') !! & "Specific heat (C_v)",7X,"Entropy",13X, "u2")') ! endif ! write(1,'(f8.2,2f18.10,5X,f18.10,4X,f18.10,4X,f12.6)') T, E_internal, Free_sum,CV_tot,Entropy write(6,'(f8.2,5f14.8)') T,norm_tot,F0_tot,Free_sum, Entropy enddo ! 10 close(1) ! stop end program fqha ! QHA/SRC/Mean_square_displacement.f900000755000175000017500000001255212341332533015515 0ustar mbamba! ! Copyright (C) 2006 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 . ! ! Eyvaz Isaev, Copyright 2005-2008 ! ! Department of Physics, Chemistry, and Biophysics (IFM), Linkoping University, Sweden ! ! Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Russia ! ! Materials Theory Group, Institute of Physics and Materials Science, Uppsala University, Sweden ! ! isaev@ifm.liu.se ! eyvaz_isaev@yahoo.com ! ! Given projected phonon DOS, calculates: ! ! u^2 - mean square displacement, in Ang^2, ! as well <(u_x^)2>, <(u_y)^2>, and <(u_z)^2> ! ! Parameters used ! T in K, ! phonon DOS has the norm of 3*N ! ! Output file is suitable for visualization using Gnuplot (www.gnuplot.info) or Xmgace (Xmgr). ! ! Keep in mind: preliminary u^2 estimations are for simple metals or semiconductors (one atom type only!) ! If Theta_D is unknown, then set up Theta_D=0 or negatve, so that preliminary u^2 estimations are avoided. ! High temperature estimaton for u^2 is given at room temperature ! program mean_square_displacement ! implicit none integer, parameter:: ndivx=10000 real(kind=8) :: dos(ndivx),nu(ndivx),a1,a2,a3 real(kind=8) :: pdos(ndivx),gx(ndivx),gy(ndivx),gz(ndivx) real(kind=8) :: de, emax, norm,norm_tot ! real(kind=8) :: q1,q2,q3 integer :: T_start, T_end, T_delta, T300 real(kind=8) :: x, coth, sN,s, norm1, norm_partial real(kind=8) :: Theta_D,prefactor,amass real(kind=8) :: u2, u2_x, u2_y, u2_z, T, factor2 integer :: i,ndiv,n character(len=80) :: filename, outfile character(len=1) :: dummy ! coth(x)=(dexp(x)+dexp(-x))/(dexp(x) - dexp(-x)) ! ! ! Used constants a1=0.5d0/13.6058d0/8065.5d0 a2=8.617d-5/13.6058d0 a3=1.0d0/8065.5d0/8.617d-5 read(5,'(a)') filename ! read(5,'(a)') outfile read(5, *) T_start, T_end, T_delta read(5, *) amass ! read(5, *) amass, Theta_D open(unit=1,file=filename) read (1,*) read (1,*) dummy, ndiv, emax, de if (ndiv.gt.ndivx) stop ' ndiv too large' print*, 'ndiv from file ===', ndiv ! ! Safe reading of input dos file i=1 2 read(1,*,end=98) nu(i),dos(i),pdos(i),gx(i),gy(i),gz(i) i=i+1 goto 2 ! 98 continue close(1) ! ndiv = i - 1 ! print*, 'ndiv===', ndiv norm1=0. do i=2,ndiv-3,3 norm1 = norm1 + 3*pdos(i)+3*pdos(i+1)+2*pdos(i+2) enddo norm_partial=norm1*de*3/8 print*, 'norm_partial==', norm_partial ! if(Theta_D.gt.0.d0) then ! ! if(Theta_D.lt.100.d0) then ! write(6,'("Unlikely, the Debye temperature is lower than 100K")') ! write(6,'("So, be careful about low and high temperature estimations for MSD")') ! endif ! ! Some estimations before theoretical calculations ! This part can be helpful for estimation purposes, so, I leave this part. ! ! Low-Temperature limit, for test case ! See Reissland's textbook "The physics of phonons" ! ! Al ! amass=26.98 ! Theta_D=400 ! ! Si ! amass=14.01 ! Theta_D=2000 ! ! Cu ! amass=14.01 ! Theta_D=315 ! ! Pd ! amass=106.42 ! Theta_D=275 ! ! Pa ! amass=231 ! Theta_D=175 ! ! prefactor=9*1.0545**2/(4*1.66053886*1.3804) ! u2=prefactor*100/amass/Theta_D ! ! print*, '# Low temperature u^2===', u2 ! ! High Temperature limit (at room temperature), for test case ! ! T300=300 ! prefactor=9*1.0545**2/(1.66053886*1.3804) ! u2=prefactor*100*T300/amass/Theta_D**2 ! ! print*, '# High temperature u^2(300K)===', u2 ! ! else ! ! write(6,'("# Preliminary Low and High temperature u^2 estimations are not calculated")') ! ! endif ! open(unit=1,file=outfile,status='unknown') open(unit=9,file='Displacements',status='unknown') write(9,'(56("#"))') write(9,'("# T in K, u^2, u^2_x, u^2_y, u^2_z are in Ang^2")') write(9,'("# u^2 = u^2_x + u^2_y + u^2_z ")') write(9,'("# T u^2 u^2_x u^2_y u^2_z")') write(9,'(56("#"))') ! do T=T_start,T_end,T_delta ! norm=0.d0 ! u2=0 u2_x=0 u2_y=0 u2_z=0 do i=2,ndiv-3,3 norm = norm + 3*dos(i)+3*dos(i+1)+2*dos(i+2) q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T ! Mean square displacements ! u2 = u2 + 3*pdos(i)*coth(q1)/q1 + & & 3*pdos(i+1)*coth(q2)/q2 + & & 2*pdos(i+2)*coth(q3)/q3 !! u2_x = u2_x + 3*gx(i)*coth(q1)/q1 + & & 3*gx(i+1)*coth(q2)/q2 + & & 2*gx(i+2)*coth(q3)/q3 ! u2_y = u2_y + 3*gy(i)*coth(q1)/q1 + & & 3*gy(i+1)*coth(q2)/q2 + & & 2*gy(i+2)*coth(q3)/q3 ! u2_z = u2_z + 3*gz(i)*coth(q1)/q1 + & & 3*gz(i+1)*coth(q2)/q2 + & & 2*gz(i+2)*coth(q3)/q3 enddo norm_tot=norm*de*3/8 prefactor=1.0545**2*100/(1.66053886*1.3804)/4 factor2=1. ! if(dabs(norm_par/3 - 1).gt.0.1) factor2=2. ! print*, 'factor2===', factor2 u2=prefactor*u2*de*3/8/amass/T/factor2 ! u2=prefactor*u2*de*3/8/amass/T u2_x=prefactor*u2_x*de*3/8/amass/T/factor2 u2_y=prefactor*u2_y*de*3/8/amass/T/factor2 u2_z=prefactor*u2_z*de*3/8/amass/T/factor2 ! write(9,'(f8.2,4f12.6)') T, u2, u2_x,u2_y,u2_z enddo ! !10 close(1) close(9) ! stop end program mean_square_displacement ! QHA/SRC/Atom_projected_properties.f900000644000175000017500000001547712341332533015746 0ustar mbamba! ! Copyright (C) 2004-2009 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 . ! GNU License ! ! Eyvaz Isaev ! ! Department of Physics, Chemistry and Biology, ! Institute of Physics, Linkoping University, Sweden ! ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys, Russia ! ! isaev@ifm.liu.se ! evyaz_isaev@yahoo.com ! ! ! Integrate phonon DOS, Free_Energy, Entropy, MSD ! program Atom_projected_properties ! implicit none integer, parameter:: ndivx=10000 real(kind=8) :: dos(ndivx),nu(ndivx) ,T,a1,a2,a3 real(kind=8) :: de, emax, norm,norm_tot real(kind=8) :: F0, F0_tot, Ftot, Free, Ftot_sum, Free_sum, S0 real(kind=8) :: T_start, T_end, T_delta, CV, CV_tot, q1,q2,q3,Entropy real(kind=8) :: x, coth, sinh, prefactor, amass integer :: i, ndiv integer :: i1, i2, i3 real(kind=8) :: t_dos, p_dos character(len=80) :: filename character(len=2) :: dummy real(kind=8) :: pdos(ndivx),gx(ndivx),gy(ndivx),gz(ndivx) real(kind=8) :: t_dos_A, p_dos_A, t_dos_O, p_dos_O, F0_A, F0_O, & & Free_sum_A, Free_sum_O, Entropy_A, Entropy_O, & & Heat_capacity_A, Heat_Capacity_O, E_int, E_int_A, E_int_O real(kind=8) :: rest ! ! sinh(x)=(dexp(x)-dexp(-x))/2 coth(x)=(dexp(x)+dexp(-x))/(dexp(x) - dexp(-x)) ! ! a1=0.5d0/13.6058d0/8065.5d0 a2=8.617d-5/13.6058d0 a3=1.0d0/8065.5d0/8.617d-5 ! amass=911.3684d0 open(unit=9, file='projected.DOS') open(unit=12,file='Temperature') read(12,*) T_start, T_end, T_delta read(9,*) read (9,*) dummy, ndiv, emax, de if (ndiv.gt.ndivx) stop ' ndivx too small' ! ! do i=1,ndiv ! read(9,*) nu(i),dos(i),pdos(i),gx(i),gy(i),gz(i) ! enddo i=1 100 read(9,*,end=99) nu(i),dos(i),pdos(i),gx(i),gy(i),gz(i) i=i+1 goto 100 99 continue ndiv=i ! "Acoustic" branches ! do i=2,ndiv if(dos(i).le.1.d-9) then i1=i goto 1 endif enddo 1 continue ! Optical modes ! do i=i1, ndiv if(dos(i).gt.1.d-8) then i2=i goto 2 endif enddo 2 continue i3=i1+3 ! If i1 and i2 differ no more than 5% we suggest there is no band gap rest=float(ndiv-i1)/ndiv*100 if(rest.lt.5.0) then write(6,'("# Presumably, the phonon spectrum has no band gap")') endif ! Contribution from Acoustic part t_dos=0.0 p_dos=0.0 F0=0.0 ! ! "Acoustic part", Low frequencies ! do i=2,i3-3,3 t_dos = t_dos + 3*dos(i)+3*dos(i+1)+2*dos(i+2) p_dos = p_dos + 3*pdos(i)+3*pdos(i+1)+2*pdos(i+2) F0= F0 + 3*pdos(i)*a1*nu(i)+3*pdos(i+1)*a1*nu(i+1)+ & & 2*pdos(i+2)*a1*nu(i+2) enddo t_dos_A=t_dos*de*3/8 p_dos_A=p_dos*de*3/8 F0_A=F0*de*3/8 ! ! Optical part ! if(rest.gt.5.0) then t_dos=0.0 p_dos=0.0 F0=0.0 do i=i2,ndiv-3,3 t_dos = t_dos + 3*dos(i)+3*dos(i+1)+2*dos(i+2) p_dos = p_dos + 3*pdos(i)+3*pdos(i+1)+2*pdos(i+2) F0= F0 + 3*pdos(i)*a1*nu(i)+3*pdos(i+1)*a1*nu(i+1)+ & & 2*pdos(i+2)*a1*nu(i+2) enddo ! t_dos_O=t_dos*de*3/8 p_dos_O=p_dos*de*3/8 F0_O=F0*de*3/8 endif ! if(rest.gt.5.0) then write(6, & & '("#Contribution From:", / & & "#", 25X,"Acoustic part", 5X, "Optical part", / & & "#Integrated DOS :", f14.8, 4x, f14.8, / & & "#Integrated Partial DOS:", f14.8, 4x, f14.8, / & & "#Zero vibration energy :", f14.8, 4x, f14.8)') & & t_dos_A, T_dos_O, p_dos_A, p_dos_O, F0_A, F0_O write(6, & & '("#Contribution From:", / "#",25X,"Acoustic part", 36X, "Optical part")') write(6, & & '(105("#"),/"#"," T,K",5X,"F_vib", 9X, " C_v", 9x," S", & & 9X, "E_int",8X, "F_vib", 7X," C_v", 7X, " S", & & 10x, "E_int",/ 105("#"))') ! & '(96("#"),/"#"," T,K",5X,"Vibr.energy", 3X, "Heat capacity", 2x,"Entropy", & ! & 3X, "Int.energy",8X, "Vibr.energy", 3X,"Heat capacity", 2X, "Entropy", & ! & 3x, "Int.energy",/ 96("#"))') else write(6, & & '("#Contribution From:", / & & "#", 25X,"Acoustic part" / & & "#Integrated Phonon DOS:", f14.8, / & & "#Integrated Partial DOS:", f14.8, / & & "#Zero vibration energy :", f14.8)') & & t_dos_A, p_dos_A, F0_A write(6, & & '("#Contribution From:", / "#",15X,"Acoustic part")') write(6, & & '(66("#"),/"#"," T,K",5X,"Vibr.energy", 3X, "Heat capacity", 2x,"Entropy", & & 7X, "Int.energy", / 66("#"))') endif do T=T_start, T_end, T_delta Free=0.0 S0=0.0 CV=0.0 E_int=0.0 do i=2,i3-3,3 q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T ! E_int = E_int + 3*nu(i)*pdos(i)*a1*coth(q1) + & & 3*nu(i+1)*pdos(i+1)*a1*coth(q2) + & & 2*nu(i+2)*pdos(i+2)*a1*coth(q3) Free = Free + 3*pdos(i)*a2*T*dlog(2.*sinh(q1)) + & & 3*pdos(i+1)*a2*T*dlog(2.*sinh(q2)) + & & 2*pdos(i+2)*a2*T*dlog(2.*sinh(q3)) ! S0 = S0 + 3*pdos(i)*(q1*coth(q1) - dlog(2*sinh(q1))) + & & 3*pdos(i+1)*(q2*coth(q2) - dlog(2*sinh(q2))) + & & 2*pdos(i+2)*(q3*coth(q3) - dlog(2*sinh(q3))) CV = CV + 3*pdos(i)*q1*q1/sinh(0.5d0*a3*nu(i)/T)**2 + & & 3*pdos(i+1)*q2*q2/sinh(q2)**2 + & & 2*pdos(i+2)*q3*q3/sinh(q3)**2 enddo Free_sum_A=Free*de*3/8 Entropy_A=S0*de*3/8 Heat_capacity_A=CV*de*3/8 E_int_A=E_int*de*3/8 ! Contribution from Optical part ! if(rest.gt.5.0) then ! Free=0.0 S0=0.0 CV=0.0 E_int=0.0 do i=i2,ndiv-3,3 ! q1=0.5*a3*nu(i)/T q2=0.5*a3*nu(i+1)/T q3=0.5*a3*nu(i+2)/T ! E_int = E_int + 3*nu(i)*pdos(i)*a1*coth(q1) + & & 3*nu(i+1)*pdos(i+1)*a1*coth(q2) + & & 2*nu(i+2)*pdos(i+2)*a1*coth(q3) Free =Free + 3*pdos(i)*a2*T*dlog(2.*sinh(q1)) + & & 3*pdos(i+1)*a2*T*dlog(2.*sinh(q2)) + & & 2*pdos(i+2)*a2*T*dlog(2.*sinh(q3)) ! S0 = S0 + 3*pdos(i)*(q1*coth(q1) - dlog(2*sinh(q1))) + & & 3*pdos(i+1)*(q2*coth(q2) - dlog(2*sinh(q2))) + & & 2*pdos(i+2)*(q3*coth(q3) - dlog(2*sinh(q3))) CV = CV + 3*pdos(i)*q1*q1/sinh(q1)**2 + & & 3*pdos(i+1)*q2*q2/sinh(q2)**2 + & & 2*pdos(i+2)*q3*q3/sinh(q3)**2 enddo Free_sum_O=Free*de*3/8 Entropy_O=S0*de*3/8 Heat_capacity_O=CV*de*3/8 E_int_O=E_int*de*3/8 endif ! if(rest.gt.5.0) then write(6,'(f8.2, 4f12.6, 1x, 4f12.6)') & & T, Free_sum_A, Heat_capacity_A, Entropy_A, E_int_A, Free_sum_O, & & Heat_capacity_O, Entropy_O, E_int_O else write(6,'(f8.2, 4f14.8)') & & T, Free_sum_A, Heat_capacity_A, Entropy_A, E_int_A endif enddo close(9) close(12) stop end program Atom_projected_properties ! QHA/SRC/Ghost_DOS.f900000644000175000017500000000441212341332533012307 0ustar mbamba! To correct NaN problem in Phonon DOS calculatons ! To avoid this problem try delta_e \sim 1 cm^{-1} in Phonon_DOS ! These NaN are replaced by (dos(i-1)+dos(i+1))/2 ! implicit real*8(a-h,o-z) ! parameter (max_kpoints=100000, max_bands=500) dimension ef(10000),dos(10000),pdos(10000),gx(10000),gy(10000),gz(10000) dimension iline(10000) character*3 dummy, dummy1 character*100 line character*95 line1 character*30 line2 character*9 dos_file_name character*9 phdos dummy='NaN' dummy1='nan' phdos='PHDOS.out' read(5,'(a)') line dos_file_name=line(1:9) if(dos_file_name.eq.phdos) then open(9,file='PHDOS.out') else open(9,file=line) endif j=0 do read(9,'(a)',end=99) line j=j+1 enddo 99 continue nlines=j if(nlines.gt.10000) stop 'Tooo many lines, nlines > 10000' rewind(9) j=0 do i=1,nlines read(9,'(a)',end=100) line if(line(27:29).eq.dummy.or.line(27:29).eq.dummy1.or. & & line(26:28).eq.dummy.or.line(26:28).eq.dummy1.or. & & line(23:25).eq.dummy.or.line(23:25).eq.dummy1.or. & & line(17:19).eq.dummy.or.line(17:19).eq.dummy1.or. & & line(16:18).eq.dummy.or.line(16:18).eq.dummy1) then j=j+1 iline(i)=i else iline(i)=0 endif enddo 100 continue REWIND(9) j=0 do i=1,nlines if(i.le.2) then read(9,'(a)', end=100) line write(6,'(a)') line else if(iline(i).eq.0) then if(dos_file_name.ne.phdos) then read(9, *,end=101) ef(i),dos(i),pdos(i),gx(i),gy(i),gz(i) else read(9, *,end=101) ef(i),dos(i) endif else read(9,'(f12.4)') ef(i) endif endif enddo 101 continue rewind(9) do i=1,nlines if(i.le.2) then ! read(9,'(a)') line else if(iline(i).eq.0) then if(dos_file_name.ne.phdos) then read(9,*) ef(i), dos(i), pdos(i), gx(i),gy(i),gz(i) write(6,'(f12.4,5(3XG14.7))') ef(i), dos(i), pdos(i), gx(i),gy(i),gz(i) else read(9,*) ef(i), dos(i) write(6,'(f12.4,(3XG14.7))') ef(i), dos(i) endif else read(9,'(a)') line if(dos_file_name.ne.phdos) then dos(i)=(dos(i-1)+dos(i+1))/2 pdos(i)=(pdos(i-1)+pdos(i+1))/2 gx(i)=(gx(i-1)+gx(i+1))/2 gy(i)=(gy(i-1)+gy(i+1))/2 gz(i)=(gz(i-1)+gz(i+1))/2 else dos(i)=(dos(i-1)+dos(i+1))/2 write(6,'(f12.4,(3XG14.7))') ef(i), dos(i) endif endif endif enddo close(9) stop end QHA/SRC/Partial_phonon_DOS.f900000644000175000017500000000403312341332533014177 0ustar mbamba! ! Copyright (C) 2006, 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 . ! ! Eyvaz Isaev, ! Theoretical Physics Department, Moscow State Institute of Steel and Alloys, ! Department of Physics, Chemistry and Biology (IFM), Linkoping University, Sweden ! Condensed Matter Theory Group, Uppsala University, Sweden ! evyaz_isaev@yahoo.com ! isaev@ifm.liu.se ! Eyvaz.Isaev@fysik.uu.se ! ! An auxiliary program to calculate atom projected phonon density of states ! In this program all quantities to integrate over the BZ are calculated ! and collected in partial_DOS file ! implicit real*8(a-h,o-z) ! dimension e_xr(3),e_xi(3), e_yr(3),e_yi(3),e_zr(3),e_zi(3), & & Ank(100,25,3), Bnk(225,225),xx(225),t(3) complex*16 xmode(3), tt(3) open(unit=9, file='matdyn.modes',form='formatted') read(5,*) kpnts, nmodes natoms=nmodes/3 lrecl=14*natoms*3*nmodes open(unit=18, file='partial_DOS',access='direct',recl=lrecl,form='unformatted') do kpt=1,kpnts ! read(9,*) read(9,*) ! 1 read(9,'(6X,3f12.4 )', end=999) qx,qy,qz read(9,*) do modes=1,nmodes read(9,'(11X, I5, 3X,F15.6,8X,f15.6,8X)') nmode,omega_THz, omega_cm ! do iatom=1,natoms read(9, '(2x,f10.6,f11.6,f13.6,f11.6,f13.6,f11.6,5x)') & & e_xr(1), e_xi(1), e_yr(2), e_yi(2), e_zr(3), e_zi(3) xmode(1)=dcmplx(e_xr(1),e_xi(1)) xmode(2)=dcmplx(e_yr(2),e_yi(2)) xmode(3)=dcmplx(e_zr(3),e_zi(3)) ! Ank(modes,iatom,1)=dconjg(xmode(1))*xmode(1) Ank(modes,iatom,2)=dconjg(xmode(2))*xmode(2) Ank(modes,iatom,3)=dconjg(xmode(3))*xmode(3) ! enddo enddo read(9,*) ! ! Write to file do modes=1,nmodes ! ij=0 ! do i=1,natoms do j=1,3 ij=ij+1 Bnk(modes,ij)=Ank(modes,i,j) enddo enddo ! enddo write(18,rec=kpt) ((Bnk(i,j),j=1,ij),i=1,nmodes) enddo 999 continue close(9) stop 'Partial_DOS finished' end QHA/SRC/Makefile0000644000175000017500000000142412341332533011636 0ustar mbamba.SUFFIXES: .f90 .o FC = ifort LD = $(FC) -static Proj_x = Atom_projected_properties.x FQHA_x = F_QHA.x Ghost_x = Ghost_DOS.x Partial_x = Partial_phonon_DOS.x MSD_x = Mean_square_displacement.x Atom_x = atom_info.x FFLAGS = -FR OBJ1 = Mean_square_displacement.o OBJ2 = Atom_projected_properties.o OBJ3 = F_QHA.o OBJ4 = Ghost_DOS.o OBJ5 = Partial_phonon_DOS.o OBJ6 = atom_info.o all: MSD Proj FQHA Ghost Partial Atom MSD: $(OBJ1) $(LD) -o $(MSD_x) $(OBJ1) Proj: $(OBJ2) $(LD) -o $(Proj_x) $(OBJ2) FQHA: $(OBJ3) $(LD) -o $(FQHA_x) $(OBJ3) Ghost: $(OBJ4) $(LD) -o $(Ghost_x) $(OBJ4) Partial:$(OBJ5) $(LD) -o $(Partial_x) $(OBJ5) Atom :$(OBJ6) $(LD) -o $(Atom_x) $(OBJ6) .f90.o : $(FC) $(FFLAGS) -c $< clean: rm -f *.o