No spaces between energies in band structure output

esr3d · Post by **esr3d** » Thu Dec 17, 2015 1:40 am

Hi,

I'm calculating the band structure of WS2, but in the output file, there is no space between the first two energies listed for any of the k-points. For example:

Code: Select all

 kpt#   1, nband= 26, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)
-567.79173-567.03922 -15.32297 -15.24286 -13.37412 -13.18934  -7.01097  -6.46083
  -2.51663  -1.43553  -1.29816  -1.29816  -1.28201  -1.28201  -0.20958  -0.20958
  -0.16942  -0.16942   2.08855   2.36117   2.43388   3.04059   5.18678   5.19941
   5.28540   5.39200

In addition, the first two energy values are very low compared to the rest of the energies. Has anyone seen something similar before? I have successfully calculated band structures of similar materials (MoS2), so I'm wondering if the problem is the tungsten pseudopotential (I am using the GGA_FHI pseudopotential from the abinit website)?

Thanks,
Ellen