>> is it necessary to generate a new Al+ pseudopotential with occupations >> card reading as >> nl l occ >> 3S 0 2.00 >> 3P 1 0.00 >> 3D 2 0.00
>Not at all >But keep in mind that a calculation for a charged system is a bit >difficult to converge, especially with respect to the cell size. Sir Paulatto, Thank you very much for your invaluable help. I got to understand that it is to do with transferability of pseudopotentials, but sir i would like to ask one last question regarding this occupations issue. Suppose i have a single Mn atom in a GaAs supercell. The hole(spin dw) associated with Mn sits in one of the Mn d states (as i inferred from spin resolved local moments on Mn atom (~5up + ~1dw )). I want to delocalize the hole by setting the d spindown occupations to ~zero. is there a way to specify this as i dont know the band number of hole apriorily sincerely -- Sreekar Guddeti BTech + MTech IIT Bombay India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/9a1cae87/attachment.htm