[Pw_forum] bfgs crash for relax calculation under finite-electric fieldcaclulation

[lan haiping]

Thank you, Stefano.
I have rechecked my system, and found there was a mistake of atomic
coordinates
in my script file .
Sorry for my mind-absent .

Regards,
H.P


On 7/10/07, degironc <degironc at sissa.it> wrote:
>
> This means that the calculation cannot proceeds further because, I
> guess, the required threshold is below the noise level of the energy and
> forces you compute.
> In order to reduce the noise you could increase the scf threshold and/or
> increase the ecutrho to improve the accuracy of XC energy calculation.
> Are you sure the  your relaxation  has not already  converged ?
> stefano
>
> an haiping wrote:
> > Hi, All
> >
> > I have come to bfgs crash with error information below when i did
> > relax calculation of graphene system under finite-homogeneous-electric
> > field.  The finite-homogeneous-field is perpendicular to the graphene
> > plane with E= 0.001 a.u..
> > I just want to perform  calculation of static dielectric properties of
> > this 2-D system.
> > "
> > trust_radius < trust_radius_min
> >
> > resetting bfgs history
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
> >
> > %%
> >
> > from bfgs : error # 1
> >
> > bfgs history already reset at previous step
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
> > %%%%%
> >
> > stopping ...
> >
> >
> *************************************************************************=
> >
> > ******
> > "
> >
> > I checked mailing-list several times , and didnot  find  the related
> > solutions, would you  please give me some suggestion and comments ?
> >
> > Best Wishes,
> >
> > H.P
> >
> >
> > --
> > Hai-Ping Lan
> > Department of Electronics ,
> > Peking University , Bejing, 100871
> > lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn
> > <mailto:hplan at pku.edu.cn>
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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