[Pw_forum] bfgs vc-relaxation in 4.0cvs

[Jess Kondor]

Dear Javier,

  Did you receive may reply with attached example I have a problem with?

 thanks,
   jess

On Sun, Mar 9, 2008 at 2:36 AM, <j.antonio.montoya at gmail.com> wrote:

>
> 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.
>
> Thanks,
>
> 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?
>
> Regards,
>   JK
>
>
> --
> =====================================
> Jess Kondor
>
> PICYT, Av. Venustiano Carranza 2425-A, San Luis Potosí 78210, México
>
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