[Pw_forum] bfgs vc-relaxation in 4.0cvs

Jess Kondor kondor.jess at gmail.com
Sun Mar 9 02:02:40 CET 2008

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080308/84c28eff/attachment.html>

More information about the users mailing list