[Pw_forum] nelec

[Haowei Peng]

Hi ali,

I think you can consider this issue step by step.
First, figure out the band structure of the original materials.
And then, you can find out where the added electrons or holes will be
located.

Corrections are needed if: 1, the cell is small; 2, the dielectric constants
are very small; 3, the number of added electrons or holes is very large, eg
3 or 4..
But, the makov-payne correction itself is not correct, because it describe
the added electrons as point charge.
for more details, please see the paper Computational Materials Science 30
(2004) 337–348, especially Fig.1.
So I think the best method is use a larger cell, and compare the results....

Best regards,

-- 
Haowei Peng
Northwestern University
Department of Physics & Astronomy
2145 Sheridan Rd.
Evanston, IL 60208-3112

Message: 5
> Date: Fri, 7 Aug 2009 03:48:58 -0700 (PDT)
> From: ali kazempour <kazempoor2000 at yahoo.com>
> Subject: [Pw_forum] nelec
> To: pw <pw_forum at pwscf.org>
> Message-ID: <704182.51448.qm at web112505.mail.gq1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> Dear users
> I want to know( for example number of valence electrons? for isolated Zn is
> 12 ) If I put nelec=11 ,which orbital become free or if put nelec=13 which
> orbital is going to be full?
> If we change the number of electron from neutral state, does it means that
> we are doing charged atom calculation and we need to do? some correction
> like makov -payne or not?
> thanks a lot
> Ali Kazempour
>
> Physics department, Isfahan University of Technology
>
> 84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
>
> Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375
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