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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110509/0f5d51ed/attachment.htm