Thanks for your advice.
On Mon, May 9, 2011 at 4:23 PM, Masoud Nahali <masoudnahali at gmail.com>wrote: > > > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110510/08e63f27/attachment.htm
