[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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