Re: [SIESTA-L] ForceTol for each atom

2009-02-13 Thread pei zhao 
kind of helpful, thank you

On Fri, Feb 13, 2009 at 10:32 AM, Ulrich Biedermann wrote:

> When you set
>
> LongOutput .TRUE.
>
> the forces will appear in the standard output file for each cycle.
> Also see the WriteForces input flag in the manual (Otput files/Standard
> output)
>
> Regards, Ulrich.
>
>
> > For geometry relaxation we will define the MD.MaxForceTol to certain
> value
> > such as 0.04eV/ang .
> >
> > Anyone know how can I find the force error on each atom for certain step?
> > thank you,
>
>
>
> --
> Dr. Ulrich Biedermann
> Max-Planck-Institut für Eisenforschung GmbH
> Max-Planck-Str. 1
> 40237 Düsseldorf
> Tel: +49-211-6792 536
> E-Mail: biederm...@mpie.de
>
> ---
> Max-Planck-Institut für Eisenforschung GmbH
> Max-Planck-Straße 1
> D-40237 Düsseldorf
>
> Handelsregister B 2533
> Amtsgericht Düsseldorf
>
> Geschäftsführung
> Prof. Dr. Jörg Neugebauer
> Prof. Dr. Dierk Raabe
> Prof. Dr. Martin Stratmann
> Dipl.-Kfm. Herbert Wilk
>
> Ust.-Id.-Nr.: DE 11 93 58 514
> Steuernummer: 105 5891 1000
> -
>

Re: [SIESTA-L] ForceTol for each atom

2009-02-13 Thread Ulrich Biedermann 
When you set

LongOutput .TRUE.

the forces will appear in the standard output file for each cycle.
Also see the WriteForces input flag in the manual (Otput files/Standard output)

Regards, Ulrich.


> For geometry relaxation we will define the MD.MaxForceTol to certain value
> such as 0.04eV/ang .
> 
> Anyone know how can I find the force error on each atom for certain step?
> thank you,



-- 
Dr. Ulrich Biedermann
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf
Tel: +49-211-6792 536
E-Mail: biederm...@mpie.de

---
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Straße 1
D-40237 Düsseldorf
 
Handelsregister B 2533 
Amtsgericht Düsseldorf
 
Geschäftsführung
Prof. Dr. Jörg Neugebauer
Prof. Dr. Dierk Raabe
Prof. Dr. Martin Stratmann
Dipl.-Kfm. Herbert Wilk
 
Ust.-Id.-Nr.: DE 11 93 58 514 
Steuernummer: 105 5891 1000
-

[SIESTA-L] ForceTol for each atom

2009-02-12 Thread pei zhao 
For geometry relaxation we will define the MD.MaxForceTol to certain value
such as 0.04eV/ang .

Anyone know how can I find the force error on each atom for certain step?
thank you,