[Wien] how to derive at interstitial DOS for crystals?

[tran at theochem.tuwien.ac.at]

In case.int you need to add the line
     n    1   interstitial
where n is the number of inequivalent atoms + 1.

Below this is an example for MoS2:
MoS2
  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>de)
  22    N   0.000          # NUMBER OF DOS-CASES below, G/L/B broadening (Ry)
     0    1   total        # atom, case=column in qtl-header, label
     1    1   Mo-tot
     1    2   Mo-s
     1    3   Mo-p
     1    4   Mo-pz
     1    5   Mo-px+py
     1    6   Mo-d
     1    7   Mo-dz2
     1    8   Mo-dx2y2+dxy
     1    9   Mo-dxz+dyz
     1   10   Mo-f
     2    1   S-tot
     2    2   S-s
     2    3   S-p
     2    4   S-pz
     2    5   S-px+py
     2    6   S-d
     2    7   S-dz2
     2    8   S-dx2y2+dxy
     2    9   S-dxz+dyz
     2   10   S-f
     3    1   interstitial


On Sun, 27 Oct 2013, Bing Zhou wrote:

> Dear all,
> Could you please let me know how to get the interstitial DOS map for crystals?
> Thank you in advance!
> Bing
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