and it was "bash" ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go
On 22/ott/2012, at 12:11, Layla Martin-Samos <lmartinsamos at gmail.com> wrote: > You miss a "done" after the last EOF for closing the for loop. > > cheers > > Layla > > 2012/10/22 Ker Park <kerpark at hotmail.com> > Hello all, > > I am new to quantum espresso. I am trying to do the scf convergence test > (ecutwfc) with silicon. > I was able to run an scf calculation with a single 'ecutwfc', but I want the > calculation with multiple 'ecutwfc's > using iteration method (for-loop) to save me the trouble of running each > calculation one by one. > > Below is the input file that I used, but I've got an error saying "ecutwfc > value is out of range" > I don't think my cutoff energy was out of range but a syntax error. > I executed the simulation with a command "~/pw.x < si.scf.in > si.scf.out" > > -------------------------------------------------------------------------------------------- > ! This code does the convergence test > > for CUTOFF in 15 20 > do > cat >> conv$CUTOFF.in << EOF > > &control > calculation='scf' > restart_mode='from_scratch', > !pseudo_dir='directory where pseudopotentials are stored/', > !outdir='directory where large files are written/' > pseudo_dir='./', > outdir='./tmp' > prefix='PH', > / > &system > ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, > ecutwfc =$CUTOFF > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Si 28.0855 Si.pz-vbc.UPF > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > K_POINTS > 10 > 0.1250000 0.1250000 0.1250000 1.00 > 0.1250000 0.1250000 0.3750000 3.00 > 0.1250000 0.1250000 0.6250000 3.00 > 0.1250000 0.1250000 0.8750000 3.00 > 0.1250000 0.3750000 0.3750000 3.00 > 0.1250000 0.3750000 0.6250000 6.00 > 0.1250000 0.3750000 0.8750000 6.00 > 0.1250000 0.6250000 0.6250000 3.00 > 0.3750000 0.3750000 0.3750000 1.00 > 0.3750000 0.3750000 0.6250000 3.00 > > EOF > > pw.x < conv$CUTOFF.in > conv$CUTOFF.out > ---------------------------------------------------------------------------------------------- > > Any correction or example would be appreciated. > Also, based on what language has this code been written? > > Thank you. > > Best, > Ker > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/76bdd5ac/attachment.html
