Hello All,
I am calculating the optimization of MoS2 with the non collinear calculation
with spin orbit interaction using the full relativistic ultra soft pseudo
potential. The non magnetic calculation with spin orbit interaction is ok.
Here the SCF iteration does not converge.
Please advice me
The input file is written on below.
&control
calculation = 'relax',
restart_mode='from_scratch',
title = 'Bulk_MoS2_SP2_SOI_exp_unit_cell',
prefix='Bulk_MoS2_SP2_SOI_exp',
verbosity = 'high',
pseudo_dir = './',
outdir='./',
etot_conv_thr = 1.0E-4,
forc_conv_thr = 1.0D-3,
tstress = .true.,
tprnfor = .true.,
/
&system
ibrav=4,
celldm(1) = 5.97153412390939732180,
celldm(3) = 3.89050632911392405063,
nat=6, ntyp=2,
nspin=1,
starting_magnetization(1) = -1.0,
starting_magnetization(2) = 1.0,
ecutwfc=30.0, ecutrho=500.0,
occupations='smearing', smearing='fermi-dirac', degauss=0.001,
input_dft = 'PBE',
noncolin = .true.,
lspinorb = .true.,
/
&electrons
electron_maxstep = 2000,
conv_thr = 1.0d-8,
mixing_mode = 'plain',
mixing_beta = 0.05,
mixing_ndim = 10,
diagonalization = 'cg',
/
&IONS
ion_dynamics = 'bfgs',
upscale = 100D0,
trust_radius_max = 0.8D0,
trust_radius_min = 1.D-3,
trust_radius_ini = 0.5D0,
/
ATOMIC_SPECIES
S 32.065 S.rel-pbe-n-rrkjus_psl.0.1.UPF
Mo 95.960 Mo.rel-pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
S 0.3333333 0.6666667 0.6323308
S -0.3333333 -0.6666667 0.1323308
S 0.6666667 0.3333333 -0.6323308
S -0.6666667 -0.3333333 -0.1323308
Mo 0.3333333 0.6666667 0.2500000
Mo -0.3333333 -0.6666667 0.7500000
K_POINTS automatic
8 8 4 0 0 0
-------
Dr. Tsogbadrakh Namsrai
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