From chemistry-request {*at*} server.ccl.net  Mon Sep 18 16:36:56 2000
Received: from castor.rice.edu (castor.rice.edu [128.42.81.29])
	by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA18909
	for <chemistry.,at,.ccl.net>; Mon, 18 Sep 2000 16:36:56 -0400
Received: from localhost (knk[ AT ]localhost)
	by castor.rice.edu (AIX4.3/8.9.3/8.9.3) with ESMTP id PAA18976
	for <chemistry /at\ccl.net>; Mon, 18 Sep 2000 15:36:07 -0500
Date: Mon, 18 Sep 2000 15:36:07 -0500 (CDT)
From: News user <knk /at\castor.rice.edu>
To: chemistry |-at-| ccl.net
Subject: Geometry optimization of periodic systems
Message-ID: <Pine.A41.4.10.10009181518560.13752-100000 ^at^ castor.rice.edu>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII


 Dear collegues

 I am looking for references that describe geometry optimization methods
for periodic systems, and their applications. Specifically, I would like
to know about any algorithm that employs something more complicated than
the usual Cartesian coordinates for atomic positions and lattice vectors.
An example of such more elaborate method would be a variable-cell-shape
(VCS) algorithm which optimizes the dot products between the lattice
vectors instead of the Cartesian components of these vectors.
{I. Souza and J.L. Martins, Phys. Rev. B, 55, 8733 (1997).}

 Regards,
 Konstantin Kudin