[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
lfhuang at theory.issp.ac.cn
Fri Jun 10 10:35:12 CEST 2011
Dear bamidele ibrahim:
It is up to you to set the reference level for a semiconductor as long as within the gap, as prof. Baroni said. In addition, the reference energy is only used by plotband.x when generating *.ps file, not used when generating *.xmgr file. I think the *.xmgr file is more useful for further plotting. Thus, it is unnecessary to pay much attention to the so called "Fermi energy".
L. F. Huang
> Date: Fri, 10 Jun 2011 07:52:59 +0200
> From: Stefano Baroni
> Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in
> pwscf calculation
> I do not know what plotband uses the Fermi energy for, but have you tried to just give any energy within the gap? (which you have) Probably any other value would also do, but just a little trial-and-error has never harmed anybody ...
> Also, it would be nice if you were to uveil your identity, affiliatio, etc. when posting to this mailing list.
> Regards - SB
L.F.Huang(黄良锋) DFT and phonon physics
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Our group URL: http://theory.issp.ac.cn
Scientific blog: http://blog.sciencenet.cn/home.php?mod=space&uid=345795
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