From owner-chemistry@ccl.net Sat Nov 28 14:01:02 2009
From: "Dr. Attila Bende bende!A!itim-cj.ro" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: How to generate the band structure from Gaussian PBC calculations
Message-Id: <-40804-091127090650-1014-mpnnPQq8pbjI8iPlhYI9kA]|[server.ccl.net>
X-Original-From: "Dr. Attila Bende" <bende(~)itim-cj.ro>
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Date: Fri, 27 Nov 2009 15:00:49 +0200 (EET)
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Sent to CCL by: "Dr. Attila Bende" [bende/./itim-cj.ro]

Dear Jun!

Try, this:
# PBC=NKPoint=12 IOP(5/103=10) IOP(5/98=1) IOP(5/33=1)

I'm not sure that it works for two dimension, but for one dimension, Yes.
You can change the NKPoint value, if you want.

Best, wishes
Attila

> Hello CCLers,
>
> Recently I did some PBC calculations on Gaussian 09. I checked the
> gaussian website and failed to find the procedure to generate the band
> structure from PBC calculations for one or two dimensional materials. Is
> is possible to do it? If yes, how?
>
> Any suggestion will be highly appreciated.
>
> Best wishes,
>
> Jun
>


-- 
Dr. Bende Attila (PhD)
Senior Researcher III

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Molecular and Biomolecular Physics Department
National Institute of R&D of Isotopic and Molecular Technologies
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Phone:+40-264-584037, ext 194, Fax: +40-264-420042
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     http://www.researcherid.com/rid/A-6539-2008
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