Hi,
energy is in Ry. Did you included core contribution to the total shielding?
It is excluded when emin is specified.
regards
Robert
On 28 October 2013 AM 8:25:37 Bing Zhou wrote:
> Dear all,
>
> I try to decompose the magnetic shielding contributions into different
> energy windows using DOS,
Dear all,
I try to decompose the magnetic shielding contributions into different energy
windows using DOS, here I have two questions in running "x_nmr_lapw":
Question 1 is about the additivity of the NMR shielding contributions from
different energy windows: I assume the summation for the shie
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 a écrit :
Many thanks!
Best wishes,
Bing
Many thanks!
Best wishes,
Bing
On Sun, 10/27/13, t...@theochem.tuwien.ac.at wrote:
Subject: Re: [Wien] how to derive at interstitial DOS for crystals?
To: "A Mailing list for WIEN2k users"
Received: Sunday, October 27, 2013, 10:49 AM
In case.in
In case.int you need to add the line
n1 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)
22N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry)
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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