[Pw_forum] Mos2 spin orbital coupling
pourya
pourya at flex.phys.tohoku.ac.jp
Fri Jun 6 13:17:55 CEST 2014
Dear all
Hi,
I calculate spin orbital coupling for Mos2 but I do not know why the
band dispersion is completely similar to non spin orbital coupling bands
structure.
I will deeply appreciate you to give me some points to understand where
my misunderstanding is.
Thanks in advance,
Pourya
PhD student of Tohoku University
&control
calculation = 'bands'
prefix='mos2',
tstress = .true.
tprnfor = .true.
pseudo_dir = './pseudo',
outdir='./'
wf_collect = .true.
/
&system
ibrav = 4,
celldm(1) = 5.9735,
celldm(3) = 5,
nat = 3,
ntyp = 2,
nbnd =50,
ecutwfc = 50.0,
ecutrho = 250.0,
occupations = 'smearing'
smearing = 'm-v'
degauss = 0.02
lspinorb = .true.
noncolin = .true.
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&ions
/
ATOMIC_SPECIES
Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
Mo 0.00 0.00 0.00
S 0.00 0.577350269 0.5019
S 0.00 0.577350269 -0.5019
K_POINTS {tpiba_b}
4
0.00000000 0.00000000 -0.5019 50
0.66666667 0.00000000 -0.5019 50
0.50000000 0.28867500 -0.5019 50
0.00000000 0.00000000 -0.5019 50
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