Thank you for your response. I am still getting errors running the code. I am indeed running it in parallel using 12 processors. How do I check for the consistencies mentioned below? Any clarification would be greatly appreciated.
Thanks, Adib Samin ________________________________________ From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <[email protected]> Sent: Tuesday, August 26, 2014 9:59 AM To: PWSCF Forum Subject: Re: [Pw_forum] Ph.x code help Dear Adib Samin, How did you try to run the example, parallellising over the representations/q vectors? If yes, how many MPI tasks did you ask for, how many partitions for the representations/q vectors? Please check whether these are consistent. Greetings from Sunny Montrouge, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Tue, 26 Aug 2014, Samin, Adib J. wrote: > > Thank you for your help. > > I have attached below the scf.in file. I hope that helps in diagnosing the > problem. > > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir='./' > outdir='/nfs/11/osu7834/' > prefix='SIPH', > / > &system > ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, > ecutwfc =16.0 > / > &electrons > conv_thr = 1.0d-9 > 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 > > > Thanks, > > Adib Samin > > > Adib Samin > > Postdoc > > The Department of Aerospace and Mechanical Engineering > > The Ohio State University > > > > > ? > > > > ____________________________________________________________________________ > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf > of > Vincenzo Verdolino <vincenzo.verdolino at gmail.com> > Sent: Tuesday, August 26, 2014 5:38 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] Ph.x code help > Dear, > > just make sure you > > cp -r -f SIPH.save /nfs/11/osu7834/ > > sometimes it happens that your outir in the scf calculation is not the same > specified in your ph.x calculation > > could you also paste the scf.in job file? > > thanks > > vincenzo > > > On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J. > <samin.2 at buckeyemail.osu.edu> wrote: > > Dear Quantum Espresso users, > > > I am trying to run the ph.x executable using a simple silicon > example which I found online. I first perform the scf > calculation and save the results and then use the same > outdirectory and prefix when running the ph.x code. However, I > keep getting the same error which says: > > 'Error in routine image_q_irr (1): > > some images have no rapp' > > I have attached the ph input file. > > I would really appreciate it if someone can help explain to me > why this is happening. > > > Phonons of Si at Gamma > &inputph > tr2_ph=1.0d-14, > amass(1)=28.0855, > prefix='SIPH', > outdir='/nfs/11/osu7834/' > fildyn='si.dynG', > / > 0.0 0.0 0.0 > > > > Thanks, > > Adib Samin > > > > > Adib Samin > > Postdoc > > The Department of Aerospace and Mechanical Engineering > > The Ohio State University > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > >
