The svn version is working on your example. Probably you have to update the 5.0.2 version. Please see here:
http://qe-forge.org/pipermail/pw_forum/2012-December/100632.html HTH, Andrea On Sun, 2013-01-06 at 07:22 +0100, Alaska Subedi wrote: > Dear all, > > There seems to be a regression in phonon calculations with SOC between > versions 5.0.1 and 5.0.2. > > I tested Pb (input files are below). While I seem to get results > similar to dal Corso's J. Phys.: Condens. Matter 20, 445202 (2008) > with version 5.0.1, the results from version 5.0.2 significantly > differ. In particular, I get unstable modes away from Gamma. > > >From version 5.0.1: > > q = ( -0.250000000 0.250000000 -0.250000000 ) > > ************************************************************************** > omega( 1) = 0.686784 [THz] = 22.908647 [cm-1] > omega( 2) = 0.686784 [THz] = 22.908647 [cm-1] > omega( 3) = 1.839691 [THz] = 61.365485 [cm-1] > ************************************************************************** > > >From version 5.0.2: > > q = ( -0.250000000 0.250000000 -0.250000000 ) > > ************************************************************************** > omega( 1) = -0.312682 [THz] = -10.429943 [cm-1] > omega( 2) = -0.312682 [THz] = -10.429943 [cm-1] > omega( 3) = 1.434735 [THz] = 47.857599 [cm-1] > ************************************************************************** > > The input files are same for both versions. > > Pb.scf.in: > &control > calculation='scf' > restart_mode='from_scratch', > tprnfor = .true. > tstress = .true. > prefix='Pb-ph0', > pseudo_dir = './pseudo/', > outdir='./tmp/' > / > > &system > ibrav = 2 > celldm(1) = 9.23 > nat = 1 > ntyp = 1 > ecutwfc = 40 > ecutrho = 400 > occupations = 'smearing' > degauss = 0.010 > lspinorb = .true. > noncolin = .true. > / > > &electrons > conv_thr = 1.0d-12 > diagonalization = 'cg' > ! mixing_mode = 'local-TF' > mixing_beta = 0.3d0 > / > > ATOMIC_SPECIES > Pb 0.0 Pb.rel-pz-dn-rrkjus.UPF > ATOMIC_POSITIONS crystal > Pb 0.000 0.000 0.000 > K_POINTS automatic > 8 8 8 0 0 0 > > Pb.ph.in: > phonons of Pb > &inputph > tr2_ph = 1.0d-18 > prefix = 'Pb-ph0' > alpha_mix(1) = 0.2 > nmix_ph = 5, > amass(1) = 207.21 > outdir = './tmp/' > fildyn = 'Pb-ph0.dyn' > ldisp = .true. > nq1 = 8, nq2 = 8, nq3 = 8 > / > > Thanks, > Alaska > CPHT, Ecole Polytechnique, Paris > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
