[Pw_forum] charge density
masoudnahali at gmail.com
Sun May 15 11:38:25 CEST 2011
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.
Masoud Nahali, Sharif University of Technology
On Sun, May 15, 2011 at 12:10 PM, vicky singh wrote:
> 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
> 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
> Thanks in advance
> vicky singh
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