PWscf (Free energy, QHA)

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■ Youtube
[1] https://www.youtube.com/watch?v=WMDw4t_Dmd0
[2] https://www.youtube.com/watch?v=K9QkWwpT15U
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■ Free energy calculation (Quasi Harmonic Approximation (QHA) )
# nu(i) = frequencies (cm^{-1}), dos(i) in states/cm^{-1}

◇ stand alone (after Example02 or others calculation) [1]
1. cd ~/qe-6.0/Examples/PHonon/example02/results
 example02 or others
2. gedit qha.in
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fqha.phdos
fqha.out
0
250
500
750
1000
-----
3. cp case.phdos fqha.phdos
4. ~/qe-6.0/bin/fqha.x < qha.in > qha.out
5. gedit gnuplot1.tmp
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set encoding iso_8859_15
set terminal postscript enhanced solid color "Helvetica" 20
set output "qha.ps"
#
#set key off
set xrange [0:]
set xlabel "Temperature (K)"
set ylabel "Energy (Ry)"
plot 'fqha.out' u 1:2 w l lw 3 t 'Free Energy'
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6. gnuplot gnuplot1.tmp

◇ Add following data to run_example in Example02 or same file. [2]
---
1. gedit run_example
---
$ECHO "  generating plot of phonon_dos in the file alas.phdos.ps...\c"
$GP_COMMAND  gnuplot1.tmp
check_failure $?
$ECHO " done"
fi
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# nu(i) = frequencies (cm^{-1}), dos(i) in states/cm^{-1}
cat > alas.qha.in <<EOF
alas.phdos
alas.fqha.out
0
50
100
150
200
250
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350
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450
500
550
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700
750
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950
1000
EOF

FQHA_COMMAND="$BIN_DIR/fqha.x"
$ECHO "  calculating QHA ...\c"
$FQHA_COMMAND < alas.qha.in > alas.qha.out
check_failure $?
$ECHO " done"

if [ "$GP_COMMAND" = "" ]; then
    break
else
cat > gnuplot2.tmp <<EOF
set encoding iso_8859_15
set terminal postscript enhanced solid color "Helvetica" 20
set output "alas.qha.ps"
#
set key off
set xrange [0:]
set xlabel "Temperature (K)"
set ylabel "Energy (Ry)"
plot 'alas.fqha.out' u 1:2 w l lw 3 t "Free Energy"
EOF
$ECHO "  generating plot of phonon_dos in the file alas.phdos.ps...\c"
$GP_COMMAND  gnuplot2.tmp
check_failure $?
$ECHO " done"
fi
----------
$ECHO
$ECHO "$EXAMPLE_DIR: done"

2) export OMP_NUM_THREADS=1

3) ./run_example
 
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