[CP2K:207] printing the stresses

Teodoro Laino teodor... at gmail.com
Wed Aug 1 12:26:12 CEST 2007


On 31 Jul 2007, at 18:30, Nichols A. Romero wrote:

> Hi,
>
> This is a question about keywords (and I supposed the logic behind  
> them).
>
> If I am doing a static ENERGY_FORCE calculation, should one be  
> printing
> the forces using
> &FORCE_EVAL&PRINT&FORCES

&FORCE_EVAL&PRINT&FORCES
controls the print of the forces immediately after the  
force_evaluation for each force_eval..
This means that if you do a ENERGY_FORCE run_type this is the keyword  
that you may want to control..
The print of the forces at this level has no specific format... just  
forces for each atom..

You can enable also this keyword if you do an MD or GEO_OPT or  
whatever other run_type..
>
> &MOTION&PRINT&FORCES
>

&MOTION&PRINT&FORCES
This print_key  controls the print of the forces inside the MD  
module.. in this case you may control the output format
of the forces.. xyz, dcd and plain format..
This keyword has no effect on other runs different than MD..

The two keywords do not exclude each other.. they can be both  
present.. depends where you want forces..
(In most common cases forces in the two places are equal.. In case of  
multiple force_eval the first one gives also partial
forces contribution while the second one only the cumulative forces..)..

>
> Can one print the stress tensor for a static configuration without  
> doing MD
> (even if it is MD with number of steps = 0)
STRESS TENSOR is controlled from the MD module.. so if you want it  
it's enough doing an MD with 0 steps..

teo
>
> Thanks,
> -- 
> Nichols A. Romero, Ph.D.
> High Performance Technologies, Inc.
> Reston, VA
> 443-567-8328 (C)
> 410-278-2692 (O)
>
> >




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