[Pw_forum] There are lines where there shouldn't be in bandstructure diagrams

[Dae Kwang Jun]

I have managed to get rid of the lines by using no_overlap = .true. in the
bands.x input.

On Thu, Jun 23, 2016 at 4:53 PM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> Dear all,
>
> I need your help. I am able to calculate the band structure of a bulk
> material. However, I keep getting lines between bands. The problem is worse
> if I use K_POINTS {automatic} in the scf calculation. The lines still
> appear even after setting a k point path on K_POINTS. Here is the input
> file for scf calculation using a k point path for bulk wurtzite ZnO. The
> functional used is Perdew Wang LDA.
>
> &CONTROL
> calculation = 'scf'
> verbosity = 'high'
> restart_mode = 'from_scratch'
> wf_collect = .TRUE.
> tstress = .TRUE.
> tprnfor = .TRUE.
> outdir = '/home/jud11/post_proc/files'
> pseudo_dir = '/home/jud11/post_proc/espresso-5.4.0/pseudo'
> prefix = 'ZnO'
> /
> &SYSTEM
> ibrav = 4
> a = 3.24
> c = 5.2
> nat = 4
> ntyp = 2
> nbnd = 60
> ecutwfc = 70
> occupations = 'fixed'
> /
> &ELECTRONS
> diagonalization = 'david'
> mixing_beta = 0.8
> /
> ATOMIC_SPECIES
> Zn    65.38    Zn.pw-mt_fhi.UPF
> O     15.99    O.pw-mt_fhi.UPF
> ATOMIC_POSITIONS {angstrom}
> Zn    0.000000    1.870615    0.000000
> Zn    1.620000    0.935307    2.600000
> O    0.000000    1.870615    1.989000
> O    1.620000    0.935307    4.589000
> K_POINTS {crystal_b}
> 8
> 0.0000    0.0000    0.5000    1000
> 0.5000    0.0000    0.5000    1000
> 0.5000    0.0000    0.0000    1000
> 0.0000    0.0000    0.0000    1000
> 0.0000    0.0000    0.5000    1000
> 0.6666    0.3333    0.5000    1000
> 0.6666    0.3333    0.0000    1000
> 0.0000    0.0000    0.0000    1000
>
> I also have attached two pictures of the band structure. One is zoomed in
> make the lines more visible. I have used the same path that is used in this
> website:
> https://www.tcd.ie/Physics/people/Charles.Patterson/research_projects/zinc_cobolt_oxide.php
> What am I doing wrong?
>
> Sincerely,
>
> Dae Kwang Jun
>
>
>
>
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