[Wannier] kpoints selection
bssraju at iitk.ac.in
bssraju at iitk.ac.in
Mon Mar 7 11:48:03 CET 2016
sir,
i have created silicane layer structure as below. can you crosscheck
whether k-point selection is good or not? if not how can i take correct
k-points?
&control
calculation='nscf'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='silicane'
wf_collect = .true.
/
&system
ibrav=0,
nat=4,
ntyp=2,
ecutwfc=50.d0,
ecutrho=500.d0,
nbnd=16,
nosym=.true.,
occupations='smearing',
smearing='gauss',
degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.3,
conv_thr = 1.0e-6
/
ATOMIC_SPECIES
H 1.007940 H.pbe-rrkjus.UPF
Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Si 0.320588 0.153988 0.490355
Si 0.653942 0.820686 0.517265
H 0.723893 0.865326 0.587784
H 0.365222 0.223914 0.419835
CELL_PARAMETERS bohr
0.0 7.2966 0.0
0.0 -3.6483 6.3232
37.9328 0.0 0.0
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
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