[Pw_forum] Reuse electric field calcution

yaotian tianyao1000 at gmail.com
Sat Feb 14 05:07:06 CET 2015


Dear all,

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.

#!/bin/tcsh
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
  &inputph
   tr2_ph=4.0d-17,
   prefix='$PREFIX',
   outdir='$TMP_DIR/ph$i',
   start_irr=$i,
   last_irr=$i,
   epsil=.true,
   ldiag=.true.,
   fildyn='CGT_$i.dyn',
  /
0.0 0.0 0.0
EOF
mkdir $TMP_DIR/ph$i
cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/ph$i
$PH_COMMAND CGTmode.$i.in > CGTmode.$i.out
end

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.

Regards,
Yao Tian






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