Subject: TB-LMTO-ASA

From: "Ivan I. Oleinik" <[email-masked]>
Date: Thu, 4 May 2000 10:46:24 +0100 (BST)

Dear colleagues,

Maybe I am appealing to a wrong audience, but I found some discussions in
CCL about computational solid state theory. Hopefully people from solid
state community also read CCL mailing.

I am trying to analyze the ab-initio results in terms of simple and
chemically transparent orthogonal tight-binding model with minimal basis
set. These are calculations for the system with periodic boundary
conditions. I know that this can be automatically done within
Tight-binding LMTO program developed by Ole Andersen's group in Stuttgart.
The code that we have in our group is mainly used for standard
self-consistent LMTO calculations of electronic structure. The TB-LMTO-ASA
manual is quite good but it does not contain description of extracting
tight-binding parameters from LMTO data.

Does anybody have an experience in this area to give some technical
advice? Are there any proper technical notes with simple test examples?

Thanks,

Ivan Oleinik.

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Dr. Ivan I. Oleinik             E-mail : [email-masked]
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH                     Tel : +44 (0)1865 283325
United Kingdom                     Fax : +44 (0)1865 273764 
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