Dear Andrea, Thank you very much for your quick answer. Actually I'm using version 4.1. I will update to 4.2, use verbosity='high' and check whether it works. If it does not I will report it.
Thanks again, Ion Jatorrizko mezua: og., 2010-05-27 14:02 +0200, egilea: Dal Corso Andrea > Which version of QE are you using? > If it is an old one, please update. On QE 4.2 your input seems to work > (at least pw.x with verbosity='high' finds the correct group and > representations). > > Andrea > > > On Thu, 2010-05-27 at 12:36 +0200, Ion Errea Lope wrote: > > Dear all, > > > > I am calculating with espresso-4.1 the dynamical matrix of a supercell > > containing 32 atoms of Ca. The scf calculation runs without problems, > > but when computing the dynamical matrix of that system with ph.x the > > program stops with the following error message: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%%%% > > from divide_class : error # 1 > > something wrong D_2h > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%%%%% > > > > It seems there is a problem with the irreps emerging from the > > subroutines divide_class.f90 and divide_class_so.f90 that I do not > > understand well. Looking into the forum archive I found a similar > > problem discussed in 2007 that was solved modifying the subroutines > > mentioned above. Here is the link to that post: > > > > http://www.democritos.it/pipermail/pw_forum/2007-August/007054.html > > > > I wonder whether a similar modification of the subroutines may solve > > this issue or the problem is different. I would be very grateful if > > someone could help me with this issue. > > > > Below I include the input files of the pw.x and ph.x calculations: > > > > -> pw.x > > > > &control > > calculation='scf' > > prefix='ca' > > pseudo_dir='/scratch/ionerrea/pseudo' > > outdir='/lscratch/ionerrea/results-supercell_7_pol2-lscratch' > > > > / > > &system > > ibrav = 8 > > celldm(1) =19.371149508 > > celldm(2) = 1.000000000 > > celldm(3) = 0.500000000 > > nat = 32 > > ntyp = 1 > > nbnd = 416 > > ecutwfc = 30.0 > > ecutrho = 300.0 > > occupations='smearing' > > smearing='marzari-vanderbilt' > > degauss=0.02 > > / > > &electrons > > conv_thr = 1.0e-8 > > mixing_beta = 0.7 > > / > > ATOMIC_SPECIES > > Ca 40.078 Ca.pbe-nsp-van.UPF > > ATOMIC_POSITIONS {crystal} > > Ca 0.000000000 0.000000000 0.000000000 > > Ca 0.000000000 0.000000000 0.500000000 > > Ca 0.003535534 0.253535534 0.000000000 > > Ca -0.003535534 0.246464466 0.500000000 > > Ca 0.000000000 0.500000000 0.000000000 > > Ca 0.000000000 0.500000000 0.500000000 > > Ca -0.003535534 0.746464466 0.000000000 > > Ca 0.003535534 0.753535534 0.500000000 > > Ca 0.253535534 0.003535534 0.000000000 > > Ca 0.246464466 -0.003535534 0.500000000 > > Ca 0.250000000 0.250000000 0.000000000 > > Ca 0.250000000 0.250000000 0.500000000 > > Ca 0.246464466 0.496464466 0.000000000 > > Ca 0.253535534 0.503535534 0.500000000 > > Ca 0.250000000 0.750000000 0.000000000 > > Ca 0.250000000 0.750000000 0.500000000 > > Ca 0.500000000 0.000000000 0.000000000 > > Ca 0.500000000 0.000000000 0.500000000 > > Ca 0.496464466 0.246464466 0.000000000 > > Ca 0.503535534 0.253535534 0.500000000 > > Ca 0.500000000 0.500000000 0.000000000 > > Ca 0.500000000 0.500000000 0.500000000 > > Ca 0.503535534 0.753535534 0.000000000 > > Ca 0.496464466 0.746464466 0.500000000 > > Ca 0.746464466 -0.003535534 0.000000000 > > Ca 0.753535534 0.003535534 0.500000000 > > Ca 0.750000000 0.250000000 0.000000000 > > Ca 0.750000000 0.250000000 0.500000000 > > Ca 0.753535534 0.503535534 0.000000000 > > Ca 0.746464466 0.496464466 0.500000000 > > Ca 0.750000000 0.750000000 0.000000000 > > Ca 0.750000000 0.750000000 0.500000000 > > K_POINTS {automatic} > > 4 4 8 1 1 1 > > > > -> ph.x > > > > &inputph > > tr2_ph=1.0d-16 > > prefix='ca' > > amass(1)=40.078 > > outdir='/lscratch/ionerrea/results-supercell_7_pol2-lscratch > > ' > > fildyn='dyn_B_plus_0.02_1' > > alpha_mix(1)=0.4 > > lnscf=.true. > > / > > 0.00000 0.00000 0.00000 > > > > Thank you very much for your help. > > > > Kind regards, > > > > Ion > > > > > -- > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 > 34151 Trieste (Italy) e-mail: dalcorso at sissa.it > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ?======================================== Ion Errea Lope *Donostia International Physics Center (DIPC) *Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea 644 Posta Kutxatila, 48080 Bilbo, Spain Telefonoa: +34 946015322 Mail: ion.errea at ehu.es ========================================
