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charge density

From: torsten.schmidt@s1999.tu-chemnitz.de
To: forum@abinit.org
Subject: charge density
Date: Mon, 15 Sep 2003 18:25:41 +0200

Dear Abinit users!

I have come to a question about the output density of Abinit. I calculated the
charge density of an isolated MacKay-Cluster with Gamess and Abinit. You can
see
the results in the attached files (the input-file of Abinit is also
attached).

As you can see the densities are similar, except to the fact, that there are
holes on the positions of the Al-atoms in the Abinit picture. First one could
came to the idea that the Abinit output density is a difference density. But
there are no negative values.

Any ideas?

Torsten

Attachment: mackay_with_abinit.jpg
Description: JPEG image

Attachment: mackay_with_gamess.jpg
Description: JPEG image

Attachment: mackay54.in
Description: Binary data

charge density, torsten . schmidt, 09/15/2003