[Pw_forum] bfgs vc-relaxation in 4.0cvs

j.antonio.montoya at gmail.com j.antonio.montoya at gmail.com
Sun Mar 9 08:36:52 CET 2008

Dear Jess, that one is in fact one of the specific parts of the code that we need to test deeply. Please post your input so tha we can try to see under which conditions this is hapenening and fix it.

Meanwhile try to use the flag "nosym" just to see if you manage to get reasonable results.


J. Montoya
jmontoya at ciw.edu

Sent via BlackBerry by AT&T

-----Original Message-----
From: "Jess Kondor" <kondor.jess at gmail.com>

Date: Sat, 8 Mar 2008 19:02:40 
To:pw_forum at pwscf.org
Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs

Dear all,

 I have noticed that new pre-release 4.0CVS version has an option to optimize cell parameters using BFGS method. However, when using this option, the computation often fails with message "from checkallsym : not orthogonal operation".  I'm probably wrong, but I thought that BFGS should not break the symmetry. Is it correct?

Jess Kondor

PICYT, Av. Venustiano Carranza 2425-A, San Luis Potosí 78210, México

===================================== _______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org

More information about the users mailing list