Dear Sir/Madam,
After generating k points grid with open_grid.x, when i do pw2wan, i
encounter an error like
numk= 144 iknum= 38
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw2wannier90 (144):
Wrong number of k-points
The input file is attached here,
&CONTROL
calculation = 'scf'
!etot_conv_thr = 1.0000000000d-05
!forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'vse2'
pseudo_dir = '/scratch/saransha/'
!tprnfor = .true.
!tstress = .true.
verbosity = 'high'
/
&SYSTEM
ibrav=4,
celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0,
nat=3,
ntyp=2,
nspin = 2
ecutwfc=50,
ecutrho=400,
Hubbard_U(1) = 2,
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic'
occupations = 'smearing'
smearing = 'gaussian'
degauss=0.01d0,
starting_magnetization(1) = 3.8461538462d-01
/
&ELECTRONS
conv_thr=1d-012,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
V -0.0000000000 -0.0000000000 0.5000000952
Se 0.3333336793 0.6666673581 0.3937813351
Se 0.3333336782 0.6666673567 0.6062186649
K_POINTS automatic
12 12 1 0 0 0
Waiting for your kind response
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