I am very new to analyse the charge density plot. Now I am plottting the charge density for the supersell by relaxing the structure and then performing scf and then pp.x and without relaxing i.e scf and pp.x. with the results what should i be careful about for both the case. How should i decide the correct approach. I tried to look for any paper but what i could get just mention the charge density plot. can anybody plese help.
On Tue, May 10, 2011 at 12:44 AM, vicky singh <kirtinandan07 at gmail.com>wrote: > 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/20110511/385e3828/attachment-0001.htm
