[Pw_forum] error in bands calculation

[lateef mustapha]

Any assistant will be appreciated in the forum. I intend to calculate the bands of the Wurzite BN, I have attached the input file. Problem from the kpoints suspected. Thanks



&CONTROL
    restart_mode = 'from_scratch' 
    tstress = .TRUE.,
    tprnfor = .TRUE. , 
    calculation = 'bands' 
    pseudo_dir  = '/home/musty/esp/pseudo/PW91'
    prefix = 'BN'
/
&SYSTEM
    ibrav =  0, 
    celldm(1) = 4.82
    celldm(3) = 1.6523
    occupations='smearing' ,
    smearing='marzari-vanderbilt',
    nat =  4,  
    ntyp = 2,
    nbnd = 8
    degauss=0.06,
    ecutwfc = 110,
/
&ELECTRONS
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
ATOMIC_SPECIES
B  10.811  B.pw91-n-van_ak.UPF
N  14.001  N.pw91-van_ak.UPF

CELL_PARAMETERS (alat=  4.81880000)
   1.001192274   0.000000000   0.000000000
  -0.500596137   0.867057943   0.000000000
   0.000000000   0.000000000   1.656133468

ATOMIC_POSITIONS (crystal)
B   0.000000000   0.000000000   0.000497439
B   0.666666700   0.333333300   0.500497439
N   0.000000000   0.000000000   0.374502561
N   0.666666700   0.333333300   0.874502561

K_POINTS 
23
0.5 0.0 0.0 1
0.4 0.0 0.0 2
0.3 0.0 0.0 3
0.2 0.0 0.0 4
0.1 0.0 0.0 5
0.0 0.0 0.0 6
0.1 0.1 0.0 7
0.2 0.2 0.0 8
0.3 0.3 0.0 9
0.3 0.3 0.1 10
0.3 0.3 0.2 11
0.3 0.3 0.3 12
0.3 0.3 0.4 14
0.3 0.3 0.5 15
0.2 0.2 0.5 16 
0.1 0.1 0.5 17
0.0 0.0 0.5 18
0.0 0.0 0.4 19
0.0 0.0 0.3 20
0.0 0.0 0.2 21
0.0 0.0 0.1 22
0.0 0.0 0.0 23

Mustapha L.O 
PhD student 
University of Ibadan, Ibadan