[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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