Dear, PW users I wonder if there is a progress or fix on the issue posted as below,
http://www.democritos.it/pipermail/pw_forum/2012-July/024657.html I'm having the exactly same problem when I run the ph.x which did not happen in v4.3. I've tried to play around the threshold in set_irr.f90 (both line 258 and 282 with 1.d-3, 1.d-2, 1.d-5) but it didn't help. What I could do was to set 'search_sym=.false.' then ph.x ran without error. But then mpi error happens when I run the matdyn.x to plot the dispersion.. I have no idea if this relates with the 'search_sym=.false.' I run the working input files and parallel scheme previously used in v.4.3 as shown below. Thank you. pw.x ========================= &control calculation = 'scf', restart_mode = 'from_scratch', prefix = '$NAME', pseudo_dir = '$PSEUDO_DIR/', outdir = '$OUT_DIR/', wf_collect = .TRUE. tstress = .TRUE. tprnfor = .TRUE. etot_conv_thr = 1.d-5 forc_conv_thr = 1.d-4 / &system ibrav = 0, celldm(1) = 2.687 nat = 2, ntyp = 1, ecutwfc = 45.0, ecutrho = 450.0, occupations = 'smearing', smearing = 'mp', degauss = 0.03, / &electrons diagonalization = 'cg', mixing_mode = 'plain', mixing_beta = 0.7, conv_thr = 1.0d-8, / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF CELL_PARAMETERS 0.86602500 1.50000000 0.00000000 -0.86602500 1.50000000 0.00000000 0.00000000 0.00000000 8.66602500 ATOMIC_POSITIONS (alat) C 0.000000000 1.000000000 0.000000000 C 0.000000000 2.000000000 0.000000000 K_POINTS automatic 8 8 1 0 0 0 ====================== ph.x ====================== &inputph tr2_ph = 1.d-14, prefix = '$NAME', outdir = '$OUT_DIR/', fildyn = '$NAME.dyn', ldisp = .true., nq1 = 8, nq2 = 8, nq3 = 1, amass(1) = 12.0107, ====================== q2r.x ====================== &input fildyn = '$NAME.dyn' flfrc = '$NAME.881.fc' zasr = 'simple' ====================== matdyn.x ====================== &input asr = 'crystal' amass(1) = 12.0107, flfrc = '$NAME.881.fc' flfrq = '$NAME.freq' flvec = 'matdyn.modes' q_in_band_form=.TRUE. / 4 0.000000 0.000000 0.000000 50 !G 0.288675 0.166666 0.000000 30 !M 0.192450 0.333333 0.000000 50 !K 0.000000 0.000000 0.000000 50 !G ====================== JISEOK KIM, Ph.D. Postdoctoral Research Associate Department of Materials Science and Engineering University of Texas at Dallas 800 W. Campbell Rd. RL10 Richardson, TX 75080 (413)386-6285 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120814/60a63e7e/attachment.htm