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 > Bangalore > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110509/0c6878c3/attachment.htm
