Things work again in the svn version. Sorry for the noise.
Alaska On Sun, Apr 7, 2013 at 2:45 AM, Alaska Subedi <asubedi at gmail.com> wrote: > Dear all, > > When I calculate the phonon dispersions of PbTe using the relativistic > pseudopotentials from pslibrary, I find that v5.0 gives stable phonon > dispersions while v5.3 (and v5.2 as well) gives unstable phonons along > q = (0, x, 0). There is also a published work > http://prb.aps.org/abstract/PRB/v85/i18/e184303 with stable PbTe > phonons using relativistic pseudopotentials of pslibrary. However, I > cannot get stable phonon frequencies anymore with the new version of > the code with the sets of relativistic pseudopotentials that I tried: > lda and gga ultrasoft and normconserving. > > Could anyone please check what has gone wrong in newer versions? > > The input files are below. > > PbTe.scf.in: > > &control > calculation = 'scf' > restart_mode = 'from_scratch', > tprnfor = .true. > tstress = .true. > prefix = 'PT-ph2', > pseudo_dir = './pseudo/' > outdir = './tmp/' > / > > &system > ibrav = 2 > celldm(1) = 12.056453 ! 6.38 angstroms > nat = 2 > ntyp = 2 > ecutwfc = 50 > ecutrho = 500 > occupations = 'fixed' > lspinorb = .true. > noncolin = .true. > / > > &electrons > conv_thr = 1.0d-12 > ! diagonalization = 'cg' > ! mixing_mode = 'local-TF' ! 'plain' > mixing_beta = 0.2d0 > / > > ATOMIC_SPECIES > Pb 207.21 Pb.rel-pz-dn-rrkjus_psl.0.2.2.UPF > Te 127.60 Te.rel-pz-dn-rrkjus_psl.0.2.2.UPF > ATOMIC_POSITIONS crystal > Pb 0.500 0.500 0.500 > Te 0.000 0.000 0.000 > K_POINTS automatic > 8 8 8 0 0 0 > > > PbTe.ph.in: > > &inputph > tr2_ph=1.0d-18, > prefix='PT-ph2', > alpha_mix(1)=0.2, > nmix_ph=5, > amass(1) = 207.21 > amass(2) = 127.60 > outdir='./tmp/', > fildyn='PT-ph0.dyn2' > / > 0.000000000000000E+00 0.5000000000000E+00 0.000000000000000E+00
