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

[ali betaouaf]

What's the signification of this error : in cubic2-elastic
C_setupc44: Command not found. chmod: impossible d'accéder à «CUBIC.job»: Aucun fichier ou dossier de ce type
cordially



Le Lundi 28 octobre 2013 1h15, Bing Zhou <luxunca at yahoo.ca> a écrit :
 
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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> 
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