I think this is not a QE problem. In the definition of the direct lattice vectors
> 0.86602500 1.50000000 0.00000000 > -0.86602500 1.50000000 0.00000000 > 0.00000000 0.00000000 8.66602500 there are too few digits in 0.86602500. This creates rotation matrices that confuse the symmetry routines for the classification of the modes. 0.86602500 -> 0.866025403 fixes the problem. HTH, Andrea On Tue, 2012-08-14 at 00:59 -0500, Jiseok Kim wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it