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 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
