[Pw_forum] about the from scale_h : error

[Wei Zhou]

the restart mode does not work as well, it also appear the same error
  task #         0
     from bfgs : error #         1
     bfgs history already reset at previous step
and I use another machine run the same job ,it is the same, so I think it is
the pseudo potential problem.

thank you for Lorenzo Paulatto and Paolo Giannozzi 's help,

2010/3/4 Lorenzo Paulatto <paulatto at sissa.it>

> On Wed, 03 Mar 2010 17:15:29 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> >      task #         0
> >      from bfgs : error #         1
> >      bfgs history already reset at previous step
>
> I would say that "Pulay-stress" breaks the BFGS algorithm, what happens if
> you (manually) restart the calculation from the last valid configuration
> you've got? Also note that your atoms are so close now, that you are
> likely to get "diagonalization errors", in that case you'll need to find
> or generate harder pseudopotentials.
>
>
> > it seems that the following OLD error come from     pot_extrapolation =
> > 'second_order' ,
> >     wfc_extrapolation = 'second_order' , I erase them then it disappear
>
> Well, they were NOT specified in the input file you have sent to the list,
> furthermore it is specified in the documentation that those options should
> only be used for dynamics, not for BFGS.
>
> best regards
>
> --
>  Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Université Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100304/d7297423/attachment.html>