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 <luxu...@yahoo.ca> a écrit :
Many thanks!
Best wishes,
Bing
--------------------------------------------
On Sun, 10/27/13, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote:
Subject: Re: [Wien] how to derive at interstitial DOS for crystals?
To: "A Mailing list for WIEN2k users" <wien@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
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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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