[Pw_forum] regression in phonon with SOC between v5.0.1 and v5.0.2
Alaska Subedi
asubedi at gmail.com
Sun Jan 6 07:22:19 CET 2013
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
More information about the users
mailing list