[Pw_forum] Generating K points for Wurzite Structure using crystal_b

[lateef mustapha]

Dear QE Users, I just successfully generated the k points for plotting the band structure of a wurzite structure. The crystal direction of the calculated are approximated and I guess that was the reason why my band dispersion were fairly distorted. Any advice ?
see Input file below

Reading   16 bands at     91 k-points
Range:   -9.1640   28.7880eV  Emin, Emax > -9.164 28.788
high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000
high-symmetry point:  0.0000 0.0000 0.3019   x coordinate   0.3019
high-symmetry point:  0.4993 0.2883 0.3019   x coordinate   0.8784
high-symmetry point:  0.4993 0.2883 0.0000   x coordinate   1.1803
high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   1.7569
high-symmetry point:  0.2996 0.5189 0.0000   x coordinate   2.3561
high-symmetry point:  0.2996 0.5189 0.3019   x coordinate   2.6580

&CONTROL
    restart_mode = 'from_scratch' 
    tstress = .TRUE.,
    tprnfor = .TRUE. , 
    calculation = 'bands' 
    pseudo_dir  = '/home/musty/esp/pseudo/PW91'
    prefix = 'BN'
 /
 &SYSTEM
    ibrav =  4, 
    celldm(1) = 4.82,
    celldm(3) = 1.65,
    occupations='smearing' ,
    smearing='mp',
    nat =  4,  
    ntyp = 2,
    nbnd = 16,
    degauss=0.06,
    ecutwfc = 65,
    ecutrho = 200,
 /
 &ELECTRONS
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 B  10.811 
 N  14.001  

CELL_PARAMETERS (alat=  4.82000000)
   1.001361289   0.000000000   0.000000000
  -0.500680645   0.867204315   0.000000000
   0.000000000   0.000000000   1.656271159

ATOMIC_POSITIONS (crystal)
B        0.000000000   0.000000000   0.000317468
B        0.666666700   0.333333300   0.500317468
N        0.000000000   0.000000000   0.374682532
N        0.666666700   0.333333300   0.874682532   

K_POINTS crystal_b
7
0.0 0.0 0.0 10
0.0 0.0 0.5 20
0.5 0.0 0.5 10
0.5 0.0 0.0 20
0.0 0.0 0.0 20
0.3 0.3 0.0 10
0.3 0.3 0.5 1

Mustapha L.O
Graduate Student, University of Ibadan. Nigeria