[Pw_forum] charge density

Masoud Nahali masoudnahali at gmail.com
Sun May 15 11:38:25 CEST 2011

Dear Vicky

As I know, a new structure should be relaxed so then you can use the relaxed
structure as input for post-processing process like calculating charge
density.  I hope it helps.

Best Wishes

Masoud Nahali, Sharif University of Technology

On Sun, May 15, 2011 at 12:10 PM, vicky singh  wrote:

> Hi
> can anybody please suggest me. I am studying a system of Ni with 40 atoms
> and then i am replacing one Ni with any other alloying elements. I want to
> the charge density plot. I have got the charge density by two methods.
> 1) substituted the alloying element and performed scf through pw.x, and
> pp.x
> 2) relax the structure and then performed scf through pw.x, and pp.x.
> what difference should i try to figure out which will suggest the right
> method.
> Thanks in advance
>  vicky singh
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