PlotPhon/0000755000175000017500000000000012341332543010701 5ustar mbambaPlotPhon/Compile0000755000175000017500000000034412341332532012216 0ustar mbamba#!/bin/bash if [ ! -d bin ]; then mkdir bin fi cd ./SRC make rm -f *.o cd ../bin ln -s ../SRC/bands_to_gnuplot.x bands_to_gnuplot.x ln -s ../SRC/E_min_max.x E_min_max.x ln -s ../SRC/k_for_bands.x k_for_bands.x cd .. PlotPhon/Clean0000755000175000017500000000016212341332532011646 0ustar mbamba#!/bin/bash cd SRC make clean_all cd ../Examples/Al_FCC . clean cd ../Al_SC . clean cd ../Fe_AFM . clean PlotPhon/Scripts/0000755000175000017500000000000012341332543012330 5ustar mbambaPlotPhon/Scripts/Plot_run0000755000175000017500000000417612341332531014065 0ustar mbamba#### You should not either edit or run this file #################################### ############## Below there is NOTHING to edit ########################################## ######################################################################################## case $freq in THz) scale=33.3;; Thz) scale=33.3;; thz) scale=33.3;; cm) scale=1 ;; Cm) scale=1 ;; CM) scale=1 ;; meV) scale=8.0532;; mev) scale=8.0532;; esac cat > Freq_plot_unit < matdyn.in.tmp1 < matdyn.in.tmp2 <matdyn.in rm -f matdyn.in.tmp1 matdyn.in.tmp2 Atomic_mass echo ' Recalculating omega(q) from C(R) ... ' $BIN_DIR/matdyn.x < matdyn.in > matdyn.out echo ' Well done' $PLOT_DIR/bin/bands_to_gnuplot.x <$FC_name.freq cat > plot.GNU.begin << EOF set term postscript enhanced color "TimesNewRoman" 18 set output '$FC_name.$freq.ps' set nokey set noxtics set ylabel "Frequency, $freq" set title "Phonon calculations for $FC_name" set xzeroaxis lw 3 set border 15 lw 3 set encoding iso_8859_1 EOF $PLOT_DIR/bin/E_min_max.x <$FC_name.freq cat plot.GNU.begin plot.GNU.tmp > plot.$freq.GNU rm -f plot.GNU.begin plot.GNU.tmp gnuplot plot.$freq.GNU ps2pdf $FC_name.$freq.ps echo '###############################################################################################' echo '###############################################################################################' echo ' ' echo 'You have got phonon dispersion relations plotted using gnuplot (www.gnuplot.info) ' echo 'Now you can edit' plot.$freq.GNU 'in order to define E_min, E_max and Label_position ' echo 'more accurately to get publication-quality Postscript and PDF files. ' echo 'You can also redefine default parameters and add experimental data, too.' echo ' ' echo '###############################################################################################' echo '###############################################################################################' PlotPhon/Scripts/Lines0000755000175000017500000000601512341332531013327 0ustar mbamba# 1. q-points are in units of 2*\pi/a # 2. If you use cartesian for q-points then leave basis vectors unchanged # 3. q-points for FCC and BCC lattices are well-known in Cartesian and # there is no need to use basis vectors (so leave basis vectors unchanged) # 4. Otherwise you should provide correct basis vectors and # q-vectors wrt basis vectors (as "crystal" in scf-file) # # Basis vectors and vortex coordianates are due to Bradley, Cracknell Textbook # Except Simple cubic, Face Centered Cubic, Body Centered Cubic which are Cartesian cell=`head -1 $FC_name.fc | cut -c 9-11 ` echo $cell if [ $cell == 0 ]; then if [ ! -f Generic]; then echo 'You should define basis vectors and high symmetry points manually' echo 'If you choose coordinates of these points in Cartesian ' echo 'then you can choose a diagonal unitary matrix' exit fi cp $PLOT_DIR/Include/Generic K_points echo 'Manually given basis vectors and high symmetry k-points coordinates' elif [ $cell == 1 ]; then cp $PLOT_DIR/Include/Cubic_SC K_points echo 'Simple cubic' elif [ $cell == 2 ]; then cp $PLOT_DIR/Include/Cubic_FCC K_points echo 'Face Centered Cubic' elif [ $cell == 3 ]; then cp $PLOT_DIR/Include/Cubic_BCC K_points echo 'Body Centered Cubic' elif [ $cell == 4 ]; then c2a=`head -1 $FC_name.fc | cut -c 34-44 ` c2a1=`echo "scale=8; 1./$c2a" | bc -l ` cp $PLOT_DIR/Include/Hexagonal Kpts_tmp sed 's/XX/'$c2a1'/g' Kpts_tmp > ./K_points mv Kpts_tmp echo 'Hexagonal or Trigonal P' elif [ $cell == 5 ]; then echo 'Rhombohedrical, Trigonal R is not implemented yet' exit elif [ $cell == 6 ]; then c2a=`head -1 $FC_name.fc | cut -c 34-44 ` c2a1=`echo "scale=8; 1./$c2a" | bc -l ` cp $PLOT_DIR/Include/Tetragonal_Simple Kpts_tmp echo $c2a sed 's/XX/'$c2a1'/g' Kpts_tmp > ./K_points mv Kpts_tmp echo 'Simple Tetragonal' elif [ $cell == 7 ]; then echo 'Body Centered Tetragonal is not implemented yet' exit elif [ $cell == 8 ]; then b2a=`head -1 $FC_name.fc | cut -c 23-33 ` c2a=`head -1 $FC_name.fc | cut -c 34-44 ` b2a1=`echo "scale=8; 1./$b2a" | bc -l ` c2a1=`echo "scale=8; 1./$c2a" | bc -l ` cp $PLOT_DIR/Include/Orthorhombic_Simple Kpts_tmp echo $b2a echo $c2a sed 's/XX/'$b2a1'/g' Kpts_tmp > ./Kpts_tmp1 sed 's/YY/'$c2a1'/g' Kpts_tmp1 > ./K_points rm -f Kpts_tmp Kpts_tmp1 echo 'Simple Orthorhombic' elif [ $cell == 9 ]; then echo 'Base Centered Orthorhombic is not implemented yet' exit elif [ $cell == 10 ]; then echo 'Face Centered Orthorhombic is not implemented yet' exit elif [ $cell == 11 ]; then echo 'Orthorhomic Body Centered is not implemented yet' exit elif [ $cell == 12 ]; then echo 'Monoclinic system is not implemented yet' exit elif [ $cell == 13 ]; then echo 'Monoclilic Base Centered is not implemented yet' exit elif [ $cell == 14 ]; then echo 'Triclinic system is not implemented yet' exit fi PlotPhon/Include/0000755000175000017500000000000012341332543012264 5ustar mbambaPlotPhon/Include/Cubic_BCC0000644000175000017500000000046412341332531013704 0ustar mbambaBody Centered Cubic 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 # Cartesian 1 0.00000 0.00000 0.00000 G 50 0.00000 0.00000 1.00000 H 50 0.50000 0.50000 0.50000 P 50 0.00000 0.00000 0.00000 G 50 0.00000 0.50000 0.50000 N PlotPhon/Include/Cubic_SC0000644000175000017500000000043312341332531013616 0ustar mbambaSimple Cubic 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 # Cartesian 1 0.000 0.000 0.000 G 50 0.500 0.000 0.000 X 50 0.500 0.500 0.000 M 50 0.500 0.500 0.500 R 50 0.000 0.000 0.000 G 50 0.500 0.500 0.000 M PlotPhon/Include/Cubic_FCC0000644000175000017500000000047712341332531013714 0ustar mbambaFace Centered Cubic 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 # Cartesian 1 0.000 0.000 0.000 G 50 1.000 0.000 0.000 X 50 1.000 1.000 1.000 G 50 0.500 0.500 0.500 L 50 1.000 0.000 0.000 X 50 1.000 0.500 0.000 W 50 0.500 0.500 0.500 L PlotPhon/Include/Orthorhombic_Base_Centered0000644000175000017500000000044412341332531017410 0ustar mbambaBase centered orthorhombic (like alpha-U) 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 # Cartesian 1 0.00000 0.00000 0.00000 G 125 1.00000 0.00000 0.00000 S 80 1.00000 XX 0.00000 G 80 1.00000 XX YY Z PlotPhon/Include/Generic0000644000175000017500000000047012341332531013561 0ustar mbambaBase centered orthorhombic (like alpha-U), Generic with ibrav=0 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 # Cartesian 1 0.00000 0.00000 0.00000 G 125 1.00000 0.00000 0.00000 S 80 1.00000 0.513817 0.00000 G 80 1.00000 0.513817 0.294242 Z PlotPhon/Include/Hexagonal0000755000175000017500000000061512341332531014117 0ustar mbamba# Hexagonal (X=a/c) 1.000000 0.577350 0 0.000000 1.154700 0 0.000000 0.000000 XX # With respect to basis vectors 1 0.000000000 0.000000000 0.000000000 G 50 -0.333333333 0.666666667 0.000000000 K 50 0.000000000 0.500000000 0.000000000 M 50 0.000000000 0.000000000 0.000000000 G 50 0.000000000 0.000000000 0.500000000 A 50 0.000000000 0.500000000 0.500000000 L PlotPhon/Include/Orthorhombic_Simple0000644000175000017500000000060312341332531016153 0ustar mbamba# Simple Orthorhombic lattice (X=b/a, Y=c/a) 1.0 0.0 0 0.0 XX 0 0.0 0.0 YY # With respect to basis vectors 1 0.00000 0.00000 0.50000 Z 50 0.00000 0.00000 0.00000 G 50 0.500000 0.00000 0.00000 X 50 0.500000 0.50000 0.00000 S 50 0.000000 0.50000 0.00000 Y 50 0.000000 0.00000 0.00000 G 50 0.500000 0.50000 0.50000 R PlotPhon/Include/Tetragonal_Simple0000755000175000017500000000047312341332531015624 0ustar mbamba# Simple tetragonal (X=a/c) 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 XX # With respect to basis vectors 1 0.00000 0.00000 0.50000 Z 40 0.00000 0.00000 0.00000 G 40 0.50000 0.00000 0.00000 X 40 0.50000 0.50000 0.00000 M 40 0.00000 0.00000 0.00000 G 40 0.50000 0.50000 0.50000 A PlotPhon/Examples/0000755000175000017500000000000012341332543012457 5ustar mbambaPlotPhon/Examples/environment_variables0000755000175000017500000000055212341332532017001 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 # PLOT_DIR= root of the PlotPhonon package # The following is the typical setting if PlotPhonon is unpacked into $QEDIR PLOT_DIR=`cd ../.. ; pwd` BIN_DIR=`cd ../../../bin ; pwd ` PlotPhon/Examples/Al_FCC/0000755000175000017500000000000012341332543013466 5ustar mbambaPlotPhon/Examples/Al_FCC/Plot_input0000755000175000017500000000105012341332531015542 0ustar mbamba#!/bin/bash #################################################################### # # set the needed environment variables # . ../environment_variables # # IFC name w/o extension FC_name='Al444' # Specify atomic masses in the same order as in ph.in file cat > Atomic_mass < run_Plot_Phonons.sh chmod +x run_Plot_Phonons.sh ./run_Plot_Phonons.sh #rm -f run_Plot_Phonons.sh PlotPhon/Examples/Al_FCC/clean0000755000175000017500000000013212341332531014467 0ustar mbamba\rm matdyn* ph.grid run* Kpts* kpts *.ps *.pdf *.freq Frequency K_points \rm Freq* plot* PlotPhon/Examples/Al_FCC/Al444.fc0000644000175000017500000004563412341332531014601 0ustar mbamba 1 1 2 7.6530000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24588.6885119930 1 1 0.0000000 0.0000000 0.0000000 F 4 4 4 1 1 1 1 1 1 1 9.54367985968E-02 2 1 1 -1.25243229231E-02 3 1 1 -7.86437867876E-04 4 1 1 -1.25243229231E-02 1 2 1 2.59643462106E-03 2 2 1 9.09359831176E-05 3 2 1 9.54293859676E-05 4 2 1 -1.25243229231E-02 1 3 1 2.28698081118E-04 2 3 1 9.09359831176E-05 3 3 1 -7.86437867876E-04 4 3 1 9.09359831176E-05 1 4 1 2.59643462106E-03 2 4 1 -1.25243229231E-02 3 4 1 9.54293859676E-05 4 4 1 9.09359831176E-05 1 1 2 -1.25243229231E-02 2 1 2 9.54293859676E-05 3 1 2 9.09359831176E-05 4 1 2 2.59643462106E-03 1 2 2 9.09359831176E-05 2 2 2 -2.51650147370E-04 3 2 2 9.09359831176E-05 4 2 2 5.42194135386E-04 1 3 2 9.09359831176E-05 2 3 2 9.54293859676E-05 3 3 2 -7.38204975451E-04 4 3 2 5.45304569630E-04 1 4 2 -1.25243229231E-02 2 4 2 -1.88240451243E-03 3 4 2 -7.38204975451E-04 4 4 2 5.42194135386E-04 1 1 3 -7.86437867876E-04 2 1 3 9.09359831176E-05 3 1 3 2.28698081118E-04 4 1 3 9.09359831176E-05 1 2 3 9.54293859676E-05 2 2 3 9.09359831176E-05 3 2 3 5.45304569630E-04 4 2 3 -7.38204975451E-04 1 3 3 -7.86437867876E-04 2 3 3 -7.38204975451E-04 3 3 3 6.79845083330E-04 4 3 3 -7.38204975451E-04 1 4 3 9.54293859676E-05 2 4 3 -7.38204975451E-04 3 4 3 5.45304569630E-04 4 4 3 9.09359831176E-05 1 1 4 -1.25243229231E-02 2 1 4 2.59643462106E-03 3 1 4 9.09359831176E-05 4 1 4 9.54293859676E-05 1 2 4 -1.25243229231E-02 2 2 4 5.42194135386E-04 3 2 4 -7.38204975451E-04 4 2 4 -1.88240451243E-03 1 3 4 9.09359831176E-05 2 3 4 5.45304569630E-04 3 3 4 -7.38204975451E-04 4 3 4 9.54293859676E-05 1 4 4 9.09359831176E-05 2 4 4 5.42194135386E-04 3 4 4 9.09359831176E-05 4 4 4 -2.51650147370E-04 1 2 1 1 1 1 1 1.08420217249E-18 2 1 1 4.33680868994E-19 3 1 1 -1.08420217249E-19 4 1 1 4.33680868994E-19 1 2 1 -7.04731412116E-19 2 2 1 -3.40681904812E-04 3 2 1 2.56859214800E-04 4 2 1 -1.35449381128E-02 1 3 1 -2.71050543121E-19 2 3 1 2.56859214800E-04 3 3 1 -1.17186824975E-03 4 3 1 2.56859214800E-04 1 4 1 -7.04731412116E-19 2 4 1 -1.35449381128E-02 3 4 1 2.56859214800E-04 4 4 1 -3.40681904812E-04 1 1 2 1.35449381128E-02 2 1 2 -2.56859214800E-04 3 1 2 3.40681904812E-04 4 1 2 -4.87890977618E-19 1 2 2 -2.56859214800E-04 2 2 2 -3.79470760370E-19 3 2 2 2.56859214800E-04 4 2 2 5.96311194867E-19 1 3 2 3.40681904812E-04 2 3 2 2.56859214800E-04 3 3 2 2.84528177875E-05 4 3 2 -4.87890977618E-19 1 4 2 4.33680868994E-19 2 4 2 1.13841228111E-18 3 4 2 4.87890977618E-19 4 4 2 -5.42101086241E-20 1 1 3 1.17186824975E-03 2 1 3 -2.56859214800E-04 3 1 3 -6.50521303491E-19 4 1 3 -2.56859214800E-04 1 2 3 -2.56859214800E-04 2 2 3 -3.40681904812E-04 3 2 3 -5.42101086243E-19 4 2 3 -2.84528177875E-05 1 3 3 2.71050543121E-19 2 3 3 4.33680868994E-19 3 3 3 9.21571846613E-19 4 3 3 4.33680868994E-19 1 4 3 -2.56859214800E-04 2 4 3 -2.84528177875E-05 3 4 3 -5.42101086243E-19 4 4 3 -3.40681904812E-04 1 1 4 1.35449381128E-02 2 1 4 -4.87890977618E-19 3 1 4 3.40681904812E-04 4 1 4 -2.56859214800E-04 1 2 4 4.33680868994E-19 2 2 4 -5.42101086241E-20 3 2 4 4.87890977618E-19 4 2 4 1.13841228111E-18 1 3 4 3.40681904812E-04 2 3 4 -4.87890977618E-19 3 3 4 2.84528177875E-05 4 3 4 2.56859214800E-04 1 4 4 -2.56859214800E-04 2 4 4 5.96311194867E-19 3 4 4 2.56859214800E-04 4 4 4 -3.79470760370E-19 1 3 1 1 1 1 1 7.04731412116E-19 2 1 1 1.35449381128E-02 3 1 1 1.17186824975E-03 4 1 1 1.35449381128E-02 1 2 1 8.94466792301E-19 2 2 1 -2.56859214800E-04 3 2 1 -2.56859214800E-04 4 2 1 -1.89735380185E-19 1 3 1 -1.05709711817E-18 2 3 1 3.40681904812E-04 3 3 1 -5.42101086243E-19 4 3 1 3.40681904812E-04 1 4 1 8.94466792301E-19 2 4 1 -1.89735380185E-19 3 4 1 -2.56859214800E-04 4 4 1 -2.56859214800E-04 1 1 2 -1.89735380185E-19 2 1 2 -2.56859214800E-04 3 1 2 -2.56859214800E-04 4 1 2 4.60785923306E-19 1 2 2 -3.40681904813E-04 2 2 2 -7.04731412116E-19 3 2 2 -3.40681904813E-04 4 2 2 -1.02999206386E-18 1 3 2 2.56859214800E-04 2 3 2 2.56859214800E-04 3 3 2 -1.35525271561E-19 4 3 2 6.77626357803E-19 1 4 2 -1.35449381128E-02 2 4 2 1.08420217249E-18 3 4 2 -2.84528177875E-05 4 4 2 6.50521303491E-19 1 1 3 -6.50521303491E-19 2 1 3 3.40681904812E-04 3 1 3 -1.00288700955E-18 4 1 3 3.40681904812E-04 1 2 3 2.56859214800E-04 2 2 3 2.56859214800E-04 3 2 3 6.23416249179E-19 4 2 3 -1.89735380185E-19 1 3 3 -1.17186824975E-03 2 3 3 2.84528177875E-05 3 3 3 7.04731412116E-19 4 3 3 2.84528177875E-05 1 4 3 2.56859214800E-04 2 4 3 -1.89735380185E-19 3 4 3 6.23416249179E-19 4 4 3 2.56859214800E-04 1 1 4 -1.89735380185E-19 2 1 4 4.60785923306E-19 3 1 4 -2.56859214800E-04 4 1 4 -2.56859214800E-04 1 2 4 -1.35449381128E-02 2 2 4 6.50521303491E-19 3 2 4 -2.84528177875E-05 4 2 4 1.08420217249E-18 1 3 4 2.56859214800E-04 2 3 4 6.77626357803E-19 3 3 4 -1.35525271561E-19 4 3 4 2.56859214800E-04 1 4 4 -3.40681904813E-04 2 4 4 -1.02999206386E-18 3 4 4 -3.40681904813E-04 4 4 4 -7.04731412116E-19 2 1 1 1 1 1 1 1.08420217249E-18 2 1 1 4.33680868994E-19 3 1 1 -1.08420217249E-19 4 1 1 4.33680868994E-19 1 2 1 -7.04731412116E-19 2 2 1 -3.40681904812E-04 3 2 1 2.56859214800E-04 4 2 1 -1.35449381128E-02 1 3 1 -2.71050543121E-19 2 3 1 2.56859214800E-04 3 3 1 -1.17186824975E-03 4 3 1 2.56859214800E-04 1 4 1 -7.04731412116E-19 2 4 1 -1.35449381128E-02 3 4 1 2.56859214800E-04 4 4 1 -3.40681904812E-04 1 1 2 1.35449381128E-02 2 1 2 -2.56859214800E-04 3 1 2 3.40681904812E-04 4 1 2 -4.87890977618E-19 1 2 2 -2.56859214800E-04 2 2 2 -3.79470760370E-19 3 2 2 2.56859214800E-04 4 2 2 5.96311194867E-19 1 3 2 3.40681904812E-04 2 3 2 2.56859214800E-04 3 3 2 2.84528177875E-05 4 3 2 -4.87890977618E-19 1 4 2 4.33680868994E-19 2 4 2 1.13841228111E-18 3 4 2 4.87890977618E-19 4 4 2 -5.42101086241E-20 1 1 3 1.17186824975E-03 2 1 3 -2.56859214800E-04 3 1 3 -6.50521303491E-19 4 1 3 -2.56859214800E-04 1 2 3 -2.56859214800E-04 2 2 3 -3.40681904812E-04 3 2 3 -5.42101086243E-19 4 2 3 -2.84528177875E-05 1 3 3 2.71050543121E-19 2 3 3 4.33680868994E-19 3 3 3 9.21571846613E-19 4 3 3 4.33680868994E-19 1 4 3 -2.56859214800E-04 2 4 3 -2.84528177875E-05 3 4 3 -5.42101086243E-19 4 4 3 -3.40681904812E-04 1 1 4 1.35449381128E-02 2 1 4 -4.87890977618E-19 3 1 4 3.40681904812E-04 4 1 4 -2.56859214800E-04 1 2 4 4.33680868994E-19 2 2 4 -5.42101086241E-20 3 2 4 4.87890977618E-19 4 2 4 1.13841228111E-18 1 3 4 3.40681904812E-04 2 3 4 -4.87890977618E-19 3 3 4 2.84528177875E-05 4 3 4 2.56859214800E-04 1 4 4 -2.56859214800E-04 2 4 4 5.96311194867E-19 3 4 4 2.56859214800E-04 4 4 4 -3.79470760370E-19 2 2 1 1 1 1 1 9.54367985968E-02 2 1 1 2.59643462106E-03 3 1 1 2.28698081118E-04 4 1 1 2.59643462106E-03 1 2 1 -1.25243229231E-02 2 2 1 9.09359831176E-05 3 2 1 9.09359831176E-05 4 2 1 -1.25243229231E-02 1 3 1 -7.86437867876E-04 2 3 1 9.54293859676E-05 3 3 1 -7.86437867876E-04 4 3 1 9.54293859676E-05 1 4 1 -1.25243229231E-02 2 4 1 -1.25243229231E-02 3 4 1 9.09359831176E-05 4 4 1 9.09359831176E-05 1 1 2 -1.25243229231E-02 2 1 2 9.09359831176E-05 3 1 2 9.09359831176E-05 4 1 2 -1.25243229231E-02 1 2 2 9.54293859676E-05 2 2 2 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2.59643462106E-03 2 1 4 -1.25243229231E-02 3 1 4 9.54293859676E-05 4 1 4 9.09359831176E-05 1 2 4 -1.25243229231E-02 2 2 4 -1.88240451243E-03 3 2 4 -7.38204975451E-04 4 2 4 5.42194135386E-04 1 3 4 9.54293859676E-05 2 3 4 -7.38204975451E-04 3 3 4 5.45304569630E-04 4 3 4 9.09359831176E-05 1 4 4 9.09359831176E-05 2 4 4 5.42194135386E-04 3 4 4 9.09359831176E-05 4 4 4 -2.51650147370E-04 PlotPhon/Examples/Fe_AFM/0000755000175000017500000000000012341332543013474 5ustar mbambaPlotPhon/Examples/Fe_AFM/Plot_input0000755000175000017500000000107712341332532015562 0ustar mbamba#!/bin/bash #################################################################### # # set the needed environment variables # . ../environment_variables # # IFC name w/o extenstion FC_name='Fe_AFM' # Specify atomic masses in the same order as in ph.in file cat > Atomic_mass < run_Plot_Phonons.sh chmod +x run_Plot_Phonons.sh ./run_Plot_Phonons.sh PlotPhon/Examples/Fe_AFM/clean0000755000175000017500000000013212341332532014476 0ustar mbamba\rm matdyn* ph.grid run* Kpts* kpts *.ps *.pdf *.freq Frequency K_points \rm Freq* plot* PlotPhon/Examples/Fe_AFM/Fe_AFM.fc0000644000175000017500000011401412341332532015022 0ustar mbamba 2 2 6 4.5788064 0.0000000 1.5442130 0.0000000 0.0000000 0.0000000 1 'F1 ' 50899.6035783479 2 'F2 ' 50899.6035783479 1 1 0.0000000 0.0000000 0.0000000 2 2 0.5000000 0.5000000 0.7721065 F 4 4 2 1 1 1 1 1 1 1 1.92026599688E-01 2 1 1 -4.04850209375E-02 3 1 1 -3.51078615625E-02 4 1 1 -4.04850209375E-02 1 2 1 3.47243437500E-04 2 2 1 -3.09045937500E-04 3 2 1 -2.61492812500E-04 4 2 1 -3.09045937500E-04 1 3 1 1.44868968750E-03 2 3 1 -3.65709375000E-05 3 3 1 1.06700343750E-03 4 3 1 -3.65709375000E-05 1 4 1 3.47243437500E-04 2 4 1 -3.09045937500E-04 3 4 1 -2.61492812500E-04 4 4 1 -3.09045937500E-04 1 1 2 2.54854843750E-03 2 1 2 -1.50429687500E-04 3 1 2 -2.61949781250E-03 4 1 2 -1.50429687500E-04 1 2 2 -3.59361281250E-03 2 2 2 -1.13071468750E-03 3 2 2 -5.12444062500E-04 4 2 2 -1.13071468750E-03 1 3 2 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-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 PlotPhon/Examples/Al_SC/Plot_input0000755000175000017500000000104712341332531015462 0ustar mbamba#!/bin/bash #################################################################### # # set the needed environment variables # . ../environment_variables # # IFC name w/o extenstion FC_name='Al4' # Specify atomic masses in the same order as in ph.in file cat > Atomic_mass < run_Plot_Phonons.sh chmod +x run_Plot_Phonons.sh ./run_Plot_Phonons.sh PlotPhon/Examples/Al_SC/clean0000755000175000017500000000013212341332531014401 0ustar mbamba\rm matdyn* ph.grid run* Kpts* kpts *.ps *.pdf *.freq Frequency K_points \rm Freq* plot* PlotPhon/Readme0000644000175000017500000000046112341332532012020 0ustar mbamba1. Copy the distribution package to QE home directory and unpack it 2. To compile just hit "Compile". To change the compiler see ./SRC/make.inc file 3. User can edit Plot_Input file only (See Examples directory). 4. To start a job hit Run_Plot_Phonons 5. Other scripts should be remained untouched. PlotPhon/SRC/0000755000175000017500000000000012341332543011330 5ustar mbambaPlotPhon/SRC/make.inc0000644000175000017500000000025212341332531012734 0ustar mbamba# Intel Fortran #FC = ifort #LD = $(FC) -static #FFLAGS = -FR # g95 compiler #FC = g95 #LD = $(FC) #FFLAGS = # gfortran compiler FC = gfortran LD = $(FC) FFLAGS = PlotPhon/SRC/K_for_bands.f900000644000175000017500000000676112341332531014066 0ustar mbamba!C ********************************************************************* !C k-points generation for band structure and phonon dispersion relations calculation. !C Written by E.I. Isaev, 2003-2010 !C GNU General Public License ! ! Department of Physics, Chemistry and Biology (IFM), ! Linkoping University, Sweden ! ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys, Russia ! !C ********************************************************************* !C ********************************************************************* !C !C Input paremeters: !C maxlin - maximal number of symmetric directions !C ax(3), by(3), cz(3) - basis vectors for the reciprocal lattice !C (taken from scf.out) !C idiv - number of dividing for a given direction !C kpoint(3,i) - Irreducible Brillouin zone vertexes??? for a given crystal symmetry !C and a successive pair forms a symmetric direction !C !C Output parameters !C kpts(3,i) - k-vectors to be used for band structure calculations !C !C Output files !C q.grid - to be used for band sturcture and phonon dispersion !C relation calculations (band.in, matdyn.in) !C q.points - to be used in conjunction with Bands.f file !C which generates an output file for Gnuplot !C ! implicit real*8(a-h,o-z) real*8 kpoint(3,2000), kpts(3,2000) integer maxlin, integs(100) real*8 ax(3),by(3),cz(3) character*10 dummy character*1 dummy1 idiv=1 maxlin=0 read(5,*) dummy read(5,*) ax(1),by(1),cz(1) read(5,*) ax(2),by(2),cz(2) read(5,*) ax(3),by(3),cz(3) read(5,*) 11 read(5,*,end=99) integs(idiv), (kpoint(j,idiv),j=1,3), dummy1 print*, dummy1 idiv=idiv+1 maxlin=maxlin+1 goto 11 99 continue do i=1, maxlin x=kpoint(1,i) y=kpoint(2,i) z=kpoint(3,i) x1=ax(1)*x +ax(2)*y + ax(3)*z x2=by(1)*x +by(2)*y + by(3)*z x3=cz(1)*x +cz(2)*y + cz(3)*z kpoint(1,i)=x1 kpoint(2,i)=x2 kpoint(3,i)=x3 write(6,'(3f10.6)') (kpoint(j,i), j=1,3) enddo open(9,file='kpts') do i=1,maxlin if(i.eq.1) then write(9,'("#", i5)') maxlin write(9,'("#")') dl=0.0 write(9,'(4f10.5)') dl, kpoint(1,i),kpoint(2,i),kpoint(3,i) else dl=dl+sqrt((kpoint(1,i)-kpoint(1,i-1))**2 + & & (kpoint(2,i)-kpoint(2,i-1))**2 + & & (kpoint(3,i)-kpoint(3,i-1))**2) write(9,'(4f10.5)') dl, kpoint(1,i),kpoint(2,i),kpoint(3,i) endif enddo close(9) nk = 0 do i=1,3 kpts(i,1)=kpoint(i,1) enddo nk1=2 do il = 2,maxlin nkl = integs(il) nk = nk + nkl do ik = 1,nkl do ix = 1,3 kpts(ix,nk1) = & & kpoint(ix,il-1)+ & & (kpoint(ix,il) - kpoint(ix,il-1))*dfloat(ik)/integs(il) enddo write(6,'(3f10.6)') (kpts(i2,nk1),i2=1,3) nk1=nk1+1 if(nk1.gt.500) print*, 'You have more than 500 k-points. Be sure it is OK.' if(nk1.gt.1000) stop 'You have lots of k-points nk1>1000, this is unreasanoble.' enddo enddo open(11, file='ph.grid', status='unknown') nk1=nk1-1 wgt=1. path=0.d0 write(11,'(I6)') nk1 do i1=1,nk1 if(i1.eq.1) then path=0.d0 write(11,'(3f10.5,f6.2)') (kpts(i2,i1),i2=1,3),wgt else path=path + dsqrt((kpts(1,i1)-kpts(1,i1-1))**2+ & & (kpts(2,i1)-kpts(2,i1-1))**2+ & & (kpts(3,i1)-kpts(3,i1-1))**2) write(11,'(3f10.5,f6.2)') (kpts(i2,i1),i2=1,3),wgt endif enddo stop end PlotPhon/SRC/E_min_max.f900000644000175000017500000000545612341332531013553 0ustar mbamba! Copyright Eyvaz Isaev, PWSCF group, 2009-2010 ! ! Department of Physics, Chemistry and Biology (IFM) ! Linkoping Univrsity, Sweden ! ! Theoretical Physics Department ! Moscow State Institute of Steel and Alloys, Russia ! ! Program prepares a part of gnuplot file ! 1-defines axis labels ! 2-defines axis ! ! implicit real*8(a-h,o-z) implicit none ! real*8 kpoint(3,1000) integer maxlin, idiv, integs(100) integer i, j, k, nbnd, kpnt real*8 ax(3),by(3),cz(3) real*8 dl,kx,ky,kz real*8 E_min, E_max, THz, e_min_low character*10 dummy character*1 dummy1 character*11 dummy3 character*3 dummy2 character*65 plotchar real*8, allocatable :: e(:) real*8, allocatable :: kpoint(:,:) ! read(5,'(12x,i4,6X,i5,1X)') nbnd, kpnt allocate (e(nbnd)) allocate (kpoint(3,kpnt)) do i=1,kpnt read(5,*) read(5,*) (e(j),j=1,nbnd) if(i.eq.1) then E_min=e(1) E_max=e(1) endif do k=1,nbnd if(e(k).le.E_min) E_min=e(k) if(e(k).ge.E_max) E_max=e(k) enddo enddo e_min=dint(e_min*1.2) e_max=dint(e_max*1.2) e_min_low=e_min-33.0/2 open(12,file='Freq_plot_unit') open(15,file='plot.GNU.tmp') read(12,*) THz write(15,*) write(15,'("THz=", f8.4)') THz write(15,*) write(15,'("E_min=",f8.1)') E_min/Thz write(15,'("E_max=",f8.1)') E_max/Thz write(15,'("Label_position=",f8.1)') E_min_low/Thz write(15,*) close(12) ! Writing labels ! idiv=1 maxlin=0 open(9,file='kpts') open(10,file='K_points') read(10,*) dummy print*, dummy read(9,*) read(9,*) read(10,*) ax(1),by(1),cz(1) read(10,*) ax(2),by(2),cz(2) read(10,*) ax(3),by(3),cz(3) read(10,*) 11 read(10,*,end=99) integs(idiv), (kpoint(j,idiv),j=1,3), dummy1 print*, dummy1 if(dummy1.eq.'G') dummy3="{/Symbol G}" dummy2="//dummy1//" ! write(6,'(i6,2x,3f10.6)') integs(idiv), (kpoint(j,idiv),j=1,3) read(9,*) dl, kx,ky,kz dl=dl-0.03 if(dummy1.eq.'G') then write(15,'("set label ", 1h", a, 1h", " at ", f6.2, " , ", "Label_position")') dummy3, dl else write(15,'("set label ", 1h", a, 1h", " at ", f6.2, " , ", "Label_position")') dummy1, dl endif idiv=idiv+1 maxlin=maxlin+1 goto 11 99 continue write(15,*) close(9) open(9,file='kpts') open(15,file='plot.GNU.tmp') read(9,'(1x,I5)') maxlin read(9,*) do i=1,maxlin read(9,*) dl,kx,ky,kz ! if(i.ne.1.and.i.ne.maxlin) then write(15,'("set arrow nohead from ",f8.5, ", E_min", " to ", f8.5,", E_max", " lw 3")') dl, dl endif ! enddo close(9) close(10) close(14) write(15,*) plotchar="plot [:] [E_min:E_max] 'Frequency' u 1:($2/THz) w lines lt 1 lw 3" write(15,'(a)') plotchar write(15,*) ! deallocate (e(nbnd)) ! deallocate (kpoint(3,kpnt)) stop end PlotPhon/SRC/Bands_to_gnuplot.f900000644000175000017500000000343712341332531015155 0ustar mbamba! For Quantum Espresso 3.0 and higher ! ! Copyright Eyvaz Isaev (2006-2007) ! Condensed Matter Theory Group, Uppsala University, Sweden, ! ! Theoretical Physics Department, ! Moscow State Institute of Steel and Alloys, Russia ! ! Copyright Eyvaz Isaev (2007-2010): ! Department of Physics, Chemistry and Biology (IFM), ! Linkoping University, Linkoping, Sweden ! ! isaev@ifm.liu.se, eyvaz_isaev@yahoo.com ! ! Program makes it possible plotting phonon dispersion curves along high symmetry directions ! using Gnuplot (www.gnuplot.info). ! Phonon frequences are calculated by means of matdyn.x for a given number of k-vectors. ! Then the program yields a Frequency file to be used in a gnuplot script. implicit none integer nbnd, nks, i, j real*8, allocatable :: e(:,:), qx(:), qy(:), qz(:), ql(:) ! dimension e(1000,500),qx(1000),qy(1000),qz(1000) ! dimension ql(1000) open(10,file='Frequency') read(5,'(12X, I4, 6X,I4,2x)') nbnd, nks print*, 'nbands ===', nbnd allocate (e(nks,nbnd)) allocate (qx(nks),qy(nks),qz(nks),ql(nks)) if(nbnd.gt.500) print*, 'nbnd > 500, You have too many bands!' if(nks.gt.1000) stop 'nks > 1000, Too many k-points, usually 300-500 is enough.' do i=1,nks read(5,'(10X, 3f10.6)') qx(i),qy(i),qz(i) if(i.eq.1) then ql(i)=0. else ql(i)=ql(i-1)+ sqrt((qx(i)-qx(i-1))**2+(qy(i)-qy(i-1))**2+(qz(i-1)-qz(i))**2) endif read(5,'(6f10.4)') (e(i,j),j=1,nbnd) ! write(6,'(f8.4,6f14.6)') ql(i),(e(i,j),j=1,6) enddo do i=1, nbnd do j=1,nks write(10, '(2f10.4)') ql(j), e(j,i) enddo write(10,*) enddo ! deallocate (e(nks,nbnd)) ! deallocate (qx(nks),qy(nks),qz(nks),ql(nks)) stop end PlotPhon/SRC/Makefile0000644000175000017500000000071012341332531012763 0ustar mbamba.SUFFIXES: .f90 .o include ./make.inc kpoints_x = k_for_bands.x bands_x = bands_to_gnuplot.x Eminmax_x = E_min_max.x OBJ1 = K_for_bands.o OBJ2 = Bands_to_gnuplot.o OBJ3 = E_min_max.o all: Kpts E_bands Plot Kpts: $(OBJ1) $(LD) -o $(kpoints_x) $(OBJ1) E_bands:$(OBJ2) $(LD) -o $(bands_x) $(OBJ2) Plot: $(OBJ3) $(LD) -o $(Eminmax_x) $(OBJ3) .f90.o : $(FC) $(FFLAGS) -c $< clean: rm -f *.o clean_all: clean \rm -f *.x