Hi, Eyvaz I have modified "npert > 6" to "> 9" in set_irr.f90 file and recompiled the ph.x program. The calculation runs without error message any more. Thank you!
Bests, Kun 2010/11/1 Eyvaz Isaev <eyvaz_isaev at yahoo.com>: > Hi, > > So, you got two different set of q-points with different symmetry. > In fact, this is very famous error ?and you should find the solution if search > QE forum archive). > > Just have a look at set_irr.f90, find line with "npert > 6" (line 192 in QE > 4.2) > and then take more neprt (number of irreducible presentations). Do not forget > recompile the phonon code. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > ----- Original Message ---- > From: Kun Yin <kyin.cn at gmail.com> > To: pw_forum at pwscf.org > Sent: Mon, November 1, 2010 4:01:46 AM > Subject: [Pw_forum] set_irr error during phonon calculation > > Dear Users, > > I did two similar phonon runs after a same scf calculation. The only > difference between the two phonon calculations is the dimension of > q-point mesh. > > ? ?nq1=2,nq2=2,nq3=2 (in 1st ph.x run) > ? ?nq1=2,nq2=2,nq3=1 (in 2nd ph.x run) > > The first calculation was successful to finish, while the second one > met the following error and stopped. > > ? ?from set_irr: error# 2 > ? ?npert > 6 > > This problem seems different from someone have asked before which > could be solved by increasing max_irr_dim value in phcom.f90 file. > Actually I didn't find max_irr_dim in this file in QE version 4.2 > which I used. > > Any suggestions or help will be appreciated. > > Kun Yin > Nanjing University,China > > Input of scf run: > > &CONTROL > ? calculation ? ? ? ? ?= ?'scf', > ? outdir ? ? ? ? ? ? ? = ?'/state/partition1/kyin', > ? prefix ? ? ? ? ? ? ? = ?'qe', > ? pseudo_dir ? ? ? ? ? = ?'/share/apps/qe_pseudo', > ? restart_mode ? ? ? ? = ?'from_scratch', > ? title ? ? ? ? ? ? ? ?= ?'qe', > ? verbosity ? ? ? ? ? ?= ?'high', > / > > &SYSTEM > ? celldm(1) ? ? ? ? ? ?= ?1, > ? ecutrho ? ? ? ? ? ? ?= ?400, > ? ecutwfc ? ? ? ? ? ? ?= ?40, > ? ibrav ? ? ? ? ? ? ? ?= ?0, > ? nat ? ? ? ? ? ? ? ? ?= ?20, > ? ntyp ? ? ? ? ? ? ? ? = ?3, > ? nr1=60,nr2=60,nr3=90 > / > > &ELECTRONS > ? conv_thr ? ? ? ? ? ? = ?1.0d-9, > ? mixing_mode ? ? ? ? ?= ?'plain', > / > > ATOMIC_SPECIES > ?Mg ? 24.305 ? Mg.pw91-np-van.UPF > ?Si ? 28.0855 ? Si.pw91-n-van.UPF > ?O ? 15.9994 ? O.pw91-van_ak.UPF > > K_POINTS automatic > ?4 ? 4 ? 2 ? 0 ? 0 ? 0 > > CELL_PARAMETERS (alat= ?1.00000000) > ? 7.646348501 ? 0.000000000 ? 0.000000000 > ? 0.000000000 ? 8.393090445 ? 0.000000000 > ? 0.000000000 ? 0.000000000 ?11.365238746 > > ATOMIC_POSITIONS (crystal) > Mg ? ? ? 0.533728470 ? 0.589922896 ? 0.250000000 > Mg ? ? ? 0.466271530 ? 0.410077104 ? 0.750000000 > Mg ? ? ? 0.033728470 ? 0.910077104 ? 0.750000000 > Mg ? ? ? 0.966271530 ? 0.089922896 ? 0.250000000 > Si ? ? ? 0.500000000 ? 0.000000000 ? 0.500000000 > > Si ? ? ? 0.500000000 ? 0.000000000 ? 0.000000000 > Si ? ? ? 0.000000000 ? 0.500000000 ? 0.500000000 > Si ? ? ? 0.000000000 ? 0.500000000 ? 0.000000000 > O ? ? ? ?0.125931013 ? 0.465888786 ? 0.250000000 > O ? ? ? ?0.874068987 ? 0.534111214 ? 0.750000000 > O ? ? ? ?0.625931013 ? 0.034111214 ? 0.750000000 > O ? ? ? ?0.374068987 ? 0.965888786 ? 0.250000000 > O ? ? ? ?0.171733094 ? 0.187375245 ? 0.559982148 > O ? ? ? ?0.828266906 ? 0.812624755 ? 0.440017852 > O ? ? ? ?0.828266906 ? 0.812624755 ? 0.059982148 > O ? ? ? ?0.171733094 ? 0.187375245 ? 0.940017852 > O ? ? ? ?0.671733094 ? 0.312624755 ? 0.440017852 > O ? ? ? ?0.328266906 ? 0.687375245 ? 0.559982148 > O ? ? ? ?0.328266906 ? 0.687375245 ? 0.940017852 > O ? ? ? ?0.671733094 ? 0.312624755 ? 0.059982148 > > Input of phonon run: > Phonons > &inputph > ?amass(1)=24.3050, > ?amass(2)=28.0855, > ?amass(3)=15.9994, > ?prefix='qe', > ?outdir='/state/partition1/kyin' > ?fildyn='qe.dyn', > ?tr2_ph=1.0d-14, > ?ldisp=.true. > ?nq1=2,nq2=2,nq3=2 > / > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
