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
