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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110509/8923e111/attachment.htm
