[Pw_forum] charge density
nkxirainbow at gmail.com
Mon May 9 11:17:33 CEST 2011
Dear vicky singh:
> I am studying the effect of alloying on a supercell with 40 atoms. I am
> replacing one Ni with different alloying elements. To get the charge density
> should i relax the system and the perform the scf or simple scf will give
> the effect of alloying.
I do not think there is simple answer. It depends on what you are interested
and the computer power.
You could find how other people do it in published papers.
> vicky singh
> research student
> Pw_forum mailing list
> Pw_forum at pwscf.org
School of physics, Fudan University, Shanghai, China
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