[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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