[Pw_forum] Reuse electric field calcution
tianyao1000 at gmail.com
Sat Feb 14 05:07:06 CET 2015
Thank you very much for taking time to view my question. I am use to
Quantum Espresso. I want to run ph.x to calculate Raman active phonons
at gamma. I wrote a script to calculate each mode individually. The
"pw.x" results are stored in './tmp5'. Following is the script.
set TMP_DIR = './tmp5'
set mode_array = (1 2 3 4 5)
set PH_COMMAND = "mpirun -np 64 ph.x -npool 8 -in"
set PREFIX = 'Cr2Ge2Te6'
foreach i ($mode_array)
cat > CGTmode.$i.in <<EOF
Phonon CGT only Raman active
0.0 0.0 0.0
cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/ph$i
$PH_COMMAND CGTmode.$i.in > CGTmode.$i.out
Since I set "epsil=.true", so the electric field is calculated in every
mode calculation. I was wondering whether it is possible to store (if it
is not store somewhere) the electric field calculation results obtained
from the first mode calculation and use the results for the rest modes
calculation instead of recalculate it every time. Any help is
appreciated. Have a good weekend.
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