Dear Vicky As I know, a new structure should be relaxed so then you can use the relaxed structure as input for post-processing process like calculating charge density. I hope it helps.
Best Wishes Masoud -------------- Masoud Nahali, Sharif University of Technology On Sun, May 15, 2011 at 12:10 PM, vicky singh wrote: > > > Hi > > can anybody please suggest me. I am studying a system of Ni with 40 atoms > and then i am replacing one Ni with any other alloying elements. I want to > the charge density plot. I have got the charge density by two methods. > 1) substituted the alloying element and performed scf through pw.x, and > pp.x > 2) relax the structure and then performed scf through pw.x, and pp.x. > > what difference should i try to figure out which will suggest the right > method. > > Thanks in advance > vicky singh > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110515/3bdf970b/attachment.htm
