Dear all,
I met the error mentioned in title when running the following input file with
QE6.3.
Any help will be appreciated.
Youzhao Lan
!~ input file for monolayer WS2
!~ Point group of crystal = 24: D3h, -62m, -6 2 m
&control
calculation = 'scf'
prefix = 'pw'
wf_collect = .true.
outdir = 'scfout'
verbosity = 'high'
/
&system
ibrav = 4,
celldm(1) = 6.0079,
celldm(3) = 6.3277,
nat= 3 ,
ntyp= 2 ,
ecutwfc = 60,
ecutrho = 240,
ecutfock = 240
nbnd = 45,
force_symmorphic=.true.
noncolin= .TRUE.
lspinorb= .TRUE.
input_dft='hse'
screening_parameter=0.055
exxdiv_treatment='vcut_ws'
ecutvcut=1.0
x_gamma_extrapolation=.false.
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
S 32.07 S_ONCV_PBE_FR-1.1.upf
W 183.80 W_ONCV_PBE_FR-1.0.upf
ATOMIC_POSITIONS crystal
S 0.333333 0.666667 0.577953
S 0.333333 0.666667 -0.577953
W 0.666667 0.333333 0.500000
K_POINTS automatic
6 6 1 0 0 0
2022-10-07 23:22:12
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