[CP2K-user] [CP2K:17344] printing STRESS_TENSOR

[Anna Hehn]

Hi Andres,

maybe you can try to add in the PRINT section in section MOTION  a
subsection for STRESS and THEN for &EACH CELL_OPT -1  ?
&MOTION
  &PRINT
  &STRESS
    &EACH
     CELL_OPT -1
   &END EACH
 &END STRESS
 &END PRINT
&END MOTION

But I am not sure - let me please know if it helps.

Best regards,

Anna


Am Do., 21. Juli 2022 um 10:12 Uhr schrieb oandr... at gmail.com <
oandresg15 at gmail.com>:

> Dear Anna,
>
> Thank you for your email,
>
> What I am looking for is to obtain a single stress_tensor file containing
> the stress_tensor of the last step.
> Similar to what is used for MO_CUBES within DFT/PRINT, you can obtain the
> cubes files of interest from the last step, using ADD_LAST.
> However, when I try this for STRESS_TENSOR it doesn't seem to work.
>
>
> best
>
> Andres
>
> El jueves, 21 de julio de 2022 a la(s) 09:43:27 UTC+2, hehn... at gmail.com
> escribió:
>
>> 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 <
>> oandr... 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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