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

[Bing Zhou]

Many thanks!
Best wishes,
Bing

--------------------------------------------
On Sun, 10/27/13, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> wrote:

 Subject: Re: [Wien] how to derive at interstitial DOS for crystals?
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Received: Sunday, October 27, 2013, 10:49 AM
 
 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
 > _______________________________________________
 > Wien mailing list
 > Wien at zeus.theochem.tuwien.ac.at
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 > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 > 
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