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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