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
