did you try to run both the scf and the ph.x job with 1 node and 1 proc?
On Tue, Aug 26, 2014 at 6:32 PM, Samin, Adib J. <samin.2 at buckeyemail.osu.edu > wrote: > Yes it is. > > Thanks, > > Adib Samin > > > > > > > ________________________________________ > 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 12:12 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] Ph.x code help > > Quick question > > Is the Pseudo Potential the one suggested in the test input file? I see > you are usin a pz one...i don't know but could you double check that?? > > Sent from my iPhone > > > On 26/ago/2014, at 17:53, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu> > wrote: > > > > Dear Quantum Espresso Users, > > > > Thanks again for all your help. I was finally able to run the ph.x code > but I am still not generating the dynamical matrix but rather a blank file. > > I have attached the output of the ph.x code for the input files below. > Any help on this matter would be appraciated. > > > > Atomic displacements: > > There are 2 irreducible representations > > > > Representation 1 3 modes -T_2g G_25' G_5+ To be done > > > > Representation 2 3 modes -T_1u G_15 G_4- Not done in this > run > > > > Compute atoms: 1, 2, > > > > > > > > Alpha used in Ewald sum = 0.7000 > > PHONON : 0.56s CPU 0.61s WALL > > > > > > > > Representation # 1 modes # 1 2 3 > > > > Self-consistent Calculation > > > > iter # 1 total cpu time : 0.9 secs av.it.: 5.0 > > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-06 > > > > iter # 2 total cpu time : 1.3 secs av.it.: 9.5 > > thresh= 0.434E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-08 > > > > iter # 3 total cpu time : 1.7 secs av.it.: 9.5 > > thresh= 0.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-10 > > > > iter # 4 total cpu time : 2.1 secs av.it.: 8.8 > > thresh= 0.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-13 > > > > iter # 5 total cpu time : 2.5 secs av.it.: 9.4 > > thresh= 0.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-15 > > > > End of self-consistent calculation > > > > Convergence has been achieved > > > > Stopping because representation 2 is not done > > > > > > 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 Samin, Adib J. <samin.2 at buckeyemail.osu.edu> > > Sent: Tuesday, August 26, 2014 11:08 AM > > To: PWSCF Forum > > Subject: Re: [Pw_forum] Ph.x code help > > > > Thank you so much for all your help. I was finally able to run the code > by reducing the number of processors being used. > > I still have one question however. The si.dynG file I am creating seems > to be a blank file. Is that correct? > > I am currently attempting to run dynmat.x to diagonalize the matrix but > I am concerned because I don't see the matrix. > > > > Thanks, > > > > Adib Samin > > > > > > > > > > > > > > ________________________________________ > > 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 10:53 AM > > To: PWSCF Forum > > Subject: Re: [Pw_forum] Ph.x code help > > > > 12 pros is fine for the scf but try to change it for ph.x > > > > Sent from my iPhone > > > >> On 26/ago/2014, at 16:19, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu> > wrote: > >> > >> 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 <Ari.P.Seitsonen at iki.fi> > >> 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 > >> > >> _______________________________________________ > >> 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 > > > > _______________________________________________ > > 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 > > _______________________________________________ > 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... 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