[XtalOpt-devel] Lowest limit of total energy?

[Atz Togo]

Dear Xtalopt developers,

I try to use Xtalopt with VASP. I use the Xtalopt obtained as,

commit 7921a448b928d131bb19357cba85099c94a1da61
Author: David C. Lonie <loniedavid at gmail.com>
Date:   Thu Jan 20 16:28:41 2011 -0500


My test system is Si6O12. Usually the structure is constructed with
SiO4 tetrahadra linked by vertices. When Xtalopt finds this kind of
structures, the total energy calculated by VASP becomes reasonable.
Xtalopt sometimes finds strange arrangement of atoms, and
unfortunately the total energy calculated by VASP becomes unusually
extremely low (probably the crystal structure is strange enough beyond
that VASP assumes). I want to kick those unusual structure out
automatically, and am wondering how I can do that. For example, is it
possible to set the lowest minimum of total energy in Xtalopt.

Thank you,

Togo

-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz.togo at gmail.com