The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

The parameters that control the optimization of wavefunctions for
ground state calculations, during each wave-function optimization, are
: nnsclo and nline. Usually increasing nline to 10-15 is enough for
most difficult systems.

regards

PMA

On Thu, Jun 11, 2009 at 1:03 PM, Aldo Humberto
Romero<aromero@qro.cinvestav.mx> wrote:
> It will be nice if you provide us with more information.
> But as a first approximation, just increse the number of
> steps (nstep), but of course, without knowning anything
> else.. it is difficult to address your question. Next time,
> include details of your system, if you are doing a
> geometry optmization, wavefunctin optimization, etc. Did
> you look at the end of the output? usually, Abinit is to clever that
> advises you a step to follow
>
> regards
>
> -aldo.
>
> -> Dear users,
> -> in the warnings of out put file, I have a message 'wave function not
> -> converged'.
> -> what I can do please ?
> ->
>
>
> --
>
> Prof. Aldo Humberto Romero
> CINVESTAV-Unidad Queretaro
> Libramiento Norponiente 2000
> CP 76230, Queretaro, QRO, Mexico
> tel: 442 211 9909
> fax: 442 211 9938
>
> email: aromero@qro.cinvestav.mx
>        aldorome@gmail.com
> www: qro.cinvestav.mx/~aromero
>
>



-- 
Pierre-Matthieu Anglade