[Pw_forum] Reuse electric field calcution

[Paolo Giannozzi]

There is an example describing how to split a phonon
calculation into smaller calculations: please have a 
look at PHonon/examples/GRID_example/README

Paolo

On Fri, 2015-02-13 at 23:07 -0500, yaotian wrote:
> 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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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222