[Pw_forum] DOS calculation with an Extra electron on a given atom (Stefano Baroni)

nand rana_nand at yahoo.com
Thu Aug 5 21:27:29 CEST 2010

Dear Stefano,
Thanks a lot for your reply. I would like to learn how the removal of an 
electron from a supercell of 17 atoms (with one Mn at the centre) would solve my 
purpose of finding the (doner)energy. Is it that the hole will get localised on 
Secondly, what is the "compensating gellium" (mentioned in input_PW.HTML doc)to 
remove the divergence and how is this incerted. Your help is highly appriciated.
Thanking you.

Ranchi University

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100805/6f5870db/attachment.html>

More information about the users mailing list