[Pw_forum] DOS calculation with an Extra electron on a given atom

Stefano Baroni baroni at sissa.it
Thu Aug 5 08:33:37 CEST 2010

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
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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