[Pw_forum] Generating K points for Wurzite Structure using crystal_b

[mkondrin]

On 31.03.2016 15:04, lateef mustapha wrote:
> 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 ?
Dear Lateef Mustapha!

It seems to me that you have calculated dispersion of not cubic boron 
nitride (which has wurtzite structure) but rather that of hexagonal BN

M. V. Kondrin
High Pressure Physics Institute  RAS


> 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
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