[CP2K-user] [CP2K:18422] Re: Prnting forces/stres tensors

[Fabian]

Hello Hossein,

The MOTION&PRINT section prints the forces and stress tensor (by default) 
after each iteration to a file in your run directory.  

What you are looking for is in the PRINT section of FORCE_EVAL:

&PRINT
  &FORCES
  &END FORCES
  &STRESS_TENSOR
  &END STRESS_TENSOR
&END PRINT 

Kind regards,
Fabian


Hossein Mirhosseini schrieb am Dienstag, 7. Februar 2023 um 16:13:33 UTC+1:

> With the following MOTION/PRINT section, forces and stress tensors are not 
> printed after every SCF. What is the criterion to print them? Is it 
> possible to print forces after each SCF?
>
> &MOTION
>    &GEO_OPT
>       MAX_ITER 200
>       OPTIMIZER LBFGS
>       TYPE MINIMIZATION
>    &END GEO_OPT
>    &PRINT
>       &CELL ON
>       &END CELL
>       &FORCES ON
>       &END FORCES
>       &STRESS ON
>       &END STRESS
>       &TRAJECTORY
>          FORMAT XYZ
>       &END TRAJECTORY
>    &END PRINT
>

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