[Hola-hackers] [Fwd: rose, edip, and fg are all unstable]

[Matthew L. <ml...@ch...>]

Sent this from the wrong address and it bounced...

-------- Original Message --------
Subject: rose, edip, and fg are all unstable
Date: Sat, 08 Mar 2003 16:35:58 -0600
From: Matt Lane <ma...@la...>
To: hol...@li...

     the edges of the crystal get very mushy but the bulk stays mostly
     fixed. At higher values it does contract but is even meltier.


You're going to get surface reconstruction on all of the potentials.
Free boundaries will always relax.  These relaxations may or may not be
valid reconstructions.  But, they aren't unphysical, most if not all
crystals have a boundary layer of distorted crystal at the surface.

The lattice constants will not match experiment in general, you'll need
to find a paper on each potential and match to the constants that they
publish.  Or, go through the process of finding your own which can be 
delicate in a multidimensional space!

Matt