[Pw_forum] charge density

Masoud Nahali masoudnahali at gmail.com
Mon May 9 12:53:28 CEST 2011

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

Best Wishes


Masoud Nahali, Sharif University of Technology
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110509/8923e111/attachment.html>

More information about the users mailing list