[Pw_forum] Monolayer WSe2 band structure related problems

Anindya Bose anindya at iiita.ac.in
Wed Mar 1 14:01:10 CET 2017


Dear Sir,

&CONTROL
  calculation='nscf',
  outdir='monolayer WSe2',
  prefix='calc',
  pseudo_dir='/home/anindya/Desktop/pseudopotentials',
  verbosity='low',
  disk_io='high',
  wf_collect=.true.,
  etot_conv_thr=1d-02,
  forc_conv_thr=1d-02,
/

&SYSTEM
  noncolin=.true.,
  lspinorb=.true.,
  ibrav=0,
  celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0,
  nat=3,
  ntyp=2,
  ecutwfc=40.0d0,
  nbnd=200,
  vdw_corr='Grimme-D2',
  starting_magnetization=0.05,
  force_symmorphic=.true.,
  input_dft='PBE',
  esm_bc='bc1',
  no_t_rev=.false.,
/

&ELECTRONS
  diagonalization='david',
  conv_thr=1d-08,
  mixing_mode='plain',
  mixing_beta=0.700d0,
/

&ions
  ion_dynamics ='bfgs',
/

&cell
  cell_dynamics ='bfgs',
  cell_factor=15,
/

ATOMIC_SPECIES
  Se 78.960000d0 Se_ONCV_PBE-1.0_nr.oncvpsp.upf
  W 183.840000d0 W_ONCV_PBE-1.1_nr.oncvpsp.upf

CELL_PARAMETERS (alat=  6.20208114)
   1.008112278   0.000000000   0.000000000
  -0.504056139   0.873050842   0.000000000
   0.000000000   0.000000000   2.445357065

ATOMIC_POSITIONS {alat}
  W        0.504056139   0.291016947   1.222674975
  Se       0.504056139  -0.291016947   0.699051439
  Se       0.504056139  -0.291016947   1.746298512


K_POINTS {crystal_b}
4
# Gamma-K-M-Gamma
0 0 0   20 !G
0.33 0.33 0 20 !K
0.5 0 0 20 !M
0 0 0 20 !G

I am not getting the WSe2 monolayer band structure, can you please help me
in this regard.
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