just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB On Aug 4, 2010, at 6:39 PM, nand wrote:
> Dear Users, > I have been doing DFT calculations on a GaAs supercell with a substitutional > Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I > could not figure out how to do the DOS and PDOS calculations with an extra > electron on (or an electron removed from) the Mn atom. Plz some one guide me > for this. > Thanking you all > Nand Rana > (Research Scholar) > Ranchi University > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/01349e72/attachment.htm
