You just compute the DOS projected on the relevant d orbital, and than compute it first moment ? SB
On 15 Sep 2014, at 22:55, Muhammad Adnan <adnansaqlain at gmail.com> wrote: > Hi everyone > I am posting this question for someone to help. > how can i calculate D-band center? what sort of calculations i need to do. > > Adnan > doctoral student > UFJF, MG, Brazil > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr? Gide] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140925/3f4c4733/attachment.html
