[Pw_forum] charge density

vicky singh kirtinandan07 at gmail.com
Mon May 9 07:15:27 CEST 2011


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110509/0f5d51ed/attachment.html>

More information about the users mailing list