[Wien] DOS

[delamora]

Yes, it did help

Thank you

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Yundi Quan <yquan at ucdavis.edu>
Enviado: sábado, 30 de septiembre de 2017 01:19:21 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS

Hi,

You might want to increase the emax in case.int<http://case.int> file.

Hope this helps.




On Fri, Sep 29, 2017 at 10:34 PM, delamora <delamora at unam.mx<mailto:delamora at unam.mx>> wrote:
I calculated ZnO in the Zinc blende structure
FCC
A=B=C=4.6A
Zn: 0,0,0
O: 1/4,1/4,1/4
And when I am calculating DOS I get a plot that stops at 3eV which is in the gap
In case.in1c I increased the bottom numbers:
"de" 1.5 => 15.5
"nband" 20 => 30
and I do not see any improvement in the DOS plot

Pablo


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