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 <[email protected]> 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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