[Wien] DOS

[Yundi Quan]

Hi,

You might want to increase the emax in case.int file.

Hope this helps.




On Fri, Sep 29, 2017 at 10:34 PM, delamora <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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