<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Stefano,<br>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 Mn.<br>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.<br>Thanking you.<br><br>Nand<br>Ranchi University<br>India<br><br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;">just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB<br> <br>On Aug 4, 2010, at 6:39 PM, nand
wrote:<br><br>> Dear Users,<br>> 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.<br>> Thanking you all<br>> Nand Rana<br>> (Research Scholar)<br>> Ranchi University<br>> India<br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br>---<br>***************************************<br></div></div>
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