[Pw_forum] charge density

[Masoud Nahali]

On Mon, May 9, 2011 at 12:29 PM, vicky singh wrote:

>
>
> Hi
>
> 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.
>
> Thanks in advance.
>
> vicky singh
> research student
> Bangalore
>

  Dear Vicky

Atoms with different sizes have different strain effects in your system and
certainly their electronic states aren't same. So if I were you I do a relax
calculation. Also, if you want to decrease the cost of your calculations,
sometimes it may be good to fix the positions of some side atoms. I hope it
helps.

Best Wishes

 Masoud

--------------
Masoud Nahali, Sharif University of Technology
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