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Re: [abinit-forum] how to calculate a few bands at the vicinity of fermi level?

From: "lan haiping" <lanhaiping@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] how to calculate a few bands at the vicinity of fermi level?
Date: Fri, 19 Oct 2007 13:48:38 +0800
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Dear Shinekin
when we analyze bands structures of certain system, we need 2 calculations in abinit , one is scf , the other is nscf. For scf calculation , the bands included in calculation are dependent on your system and the
occupation option your specified . For nscf calculation , you then could specify number of bands by keyword
'nband'.
at last, i recommend you to refer to tutorial of abinit :$abinit/doc/tutorial/lesson_3.html
hope help

Best,
h.p

On 10/19/07, shinekin <shinekin@hotmail.com> wrote:

hi all,

how to set parameters in abinit so that i can just calculate several bands, say two or three bands at the vicinity of fermi level in conduction band or valece band?

Regards
Shinekin

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--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn

how to calculate a few bands at the vicinity of fermi level?, shinekin, 10/19/2007
- Re: [abinit-forum] how to calculate a few bands at the vicinity of fermi level?, lan haiping, 10/19/2007
- Re: [abinit-forum] how to calculate a few bands at the vicinity of fermi level?, Xavier Gonze, 10/20/2007