[CP2K-user] [CP2K:17341] printing STRESS_TENSOR

[Anna Hehn]

Dear Andres,

I am not sure about all the different options and combinations, but if
choosing RUN_TYPE CELL_OPT with TYPE DIRECT_CELL_OPT in the CELL_OPT
section and adding to your print statement the keyword
COMMON_ITERATION_LEVELS XXX with XXX being the number of maximum iterations
chosen for CELL_OPT, CP2K prints all stress tensors for each step in one
file for me, named as chosen with the keyword FILENAME "tensor". Was this
what you were searching for?

Best regards,

Anna

Am Mi., 20. Juli 2022 um 22:52 Uhr schrieb oandr... at gmail.com <
oandresg15 at gmail.com>:

> Dear CP2K group,
>
> I have been trying to get the stress tensor in cp2k 9.1 , I am using
>
>    &PRINT
>
>       &STRESS_TENSOR
>
>          ADD_LAST SYMBOLIC
>
>          FILENAME tensor
>
>       &END STRESS_TENSOR
>
>    &END PRINT
>
>
> within FORCE_EVAL, yet, I dont get an independent  file for the  LAST
> STEP, but I do get one file (stress_tensor) per step during the geo_opt.
>
> if i include
>
>     &EACH
>
>             GEO_OPT 0
>
>          &END EACH
>
>
> if i dont get the LAST STEP,
>
>
> I was wondering if you have some suggestions to obtain a single file, with
> the last last stress tensor,
>
>
> thank you ,
>
>
> Andres Ortega-Guerrero
>
>
>
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