Subject: Re: CCL:looking for DFT code

From: <[email-masked]>
Date: Wed, 30 Nov 94 10:34:10 +0100

Hi,

I have some experience (though not very much) with
the BIOSYM module Plane_Wave. It is a local DFT program that
uses plane waves (who would have guessed ?) as basis
functions. It is quite straightforward to use. With a cutoff
energy of 21 eV in the basis set it gives you a band gap of
.45 eV in Silicon. This is obviously much too small, but this
is a well known feature of the local DFT. On the other hand,
the band structure looks quite reasonable, and I guess the
density of states is ok as well, except for the
underestimation of the band gap. 
	If you already have access to BIOSYM software, it
shouldn't cost an arm and a leg to get the additional module.
If not, BIOSYM might sell you the module separately (it is
capable of running stand-alone)

Greetings from Switzerland

Marcel.

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Marcel Utz                                              phone:  +41 1 632 5672 
Institute of Polymers                                     fax:  +41 1 632 1096
ETH-Zurich CNB E 98.2
CH-8092 Zurich, Switzerland                  email: [email-masked]
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