mirror of https://gitlab.com/QEF/q-e.git
77 lines
2.1 KiB
Plaintext
Executable File
77 lines
2.1 KiB
Plaintext
Executable File
#### You should not either edit or run this file ####################################
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############## Below there is NOTHING to edit ##########################################
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########################################################################################
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case $freq in
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THz) scale=33.3;;
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Thz) scale=33.3;;
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thz) scale=33.3;;
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cm) scale=1 ;;
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Cm) scale=1 ;;
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CM) scale=1 ;;
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meV) scale=8.0532;;
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mev) scale=8.0532;;
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esac
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cat > Freq_plot_unit <<EOF
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$scale
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EOF
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$PLOT_DIR/bin/k_for_bands.x < K_points
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cat > matdyn.in.tmp1 <<EOF
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&input
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EOF
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cat > matdyn.in.tmp2 <<EOF
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asr='crystal',
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flfrc='$FC_name.fc',
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flfrq='$FC_name.freq'
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&end
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EOF
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cat matdyn.in.tmp1 Atomic_mass matdyn.in.tmp2 ph.grid >matdyn.in
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rm -f matdyn.in.tmp1 matdyn.in.tmp2 Atomic_mass
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echo ' Recalculating omega(q) from C(R) ... '
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$BIN_DIR/matdyn.x < matdyn.in > matdyn.out
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echo ' Well done'
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$PLOT_DIR/bin/bands_to_gnuplot.x <$FC_name.freq
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cat > plot.GNU.begin << EOF
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set term postscript enhanced color "TimesNewRoman" 18
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set output '$FC_name.$freq.ps'
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set nokey
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set noxtics
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set ylabel "Frequency, $freq"
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set title "Phonon calculations for $FC_name"
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set xzeroaxis lw 3
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set border 15 lw 3
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set encoding iso_8859_1
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EOF
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$PLOT_DIR/bin/E_min_max.x <$FC_name.freq
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cat plot.GNU.begin plot.GNU.tmp > plot.$freq.GNU
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rm -f plot.GNU.begin plot.GNU.tmp
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gnuplot plot.$freq.GNU
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ps2pdf $FC_name.$freq.ps
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echo '###############################################################################################'
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echo '###############################################################################################'
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echo ' '
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echo 'You have got phonon dispersion relations plotted using gnuplot (www.gnuplot.info) '
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echo 'Now you can edit' plot.$freq.GNU 'in order to define E_min, E_max and Label_position '
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echo 'more accurately to get publication-quality Postscript and PDF files. '
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echo 'You can also redefine default parameters and add experimental data, too.'
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echo ' '
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echo '###############################################################################################'
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echo '###############################################################################################'
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