[Pw_forum] nscf calculation

[Duy Le]

Hi Wang,
You should ask that "somebody" to see what he is trying to do. These steps
look unconventional, not doable to me. I doubt that he get something
meaningful out of them.

Duy Le
University of Central Florida
On Nov 3, 2016 2:21 AM, "Q.J.Wang" <wangqj1 at 126.com> wrote:

> Dear Paolo,
>
> I found somebody to calculate differential charge of materials using nscf
> and scf, the calculation steps are described as belowing:
>
> 1.              Doing a non-self-consistent calculation using *pw.x*
>  (setting electron_maxstep=0), and obtaining the total charge data using
> *pp.x* (e.g. filplot='nscf_charge.dat', plot_num=0);
>
> 2.              Doing another self-consistent calculation using *pw.x*,
> and obtaining the total charge data using*pp.x* (e.g. filplot='scf_
> charge.dat', plot_num=0);
>
> At last, the differential charge is gotten by a post-processing utility,
> however, I can't perform the nscf without scf at first.
>
>
> --
>
> Best regards
>
>
>
> Q.J. Wang
>
> XiangTan University
>
>
>
>
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