[CP2K-user] [CP2K:17373] printing STRESS_TENSOR

[oandr...@gmail.com]

Hello Anna, 

I need to print the stress_tensor, that is not in MOTION but instead is in 
FORCE EVAL PRINT 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/STRESS_TENSOR.html)
I tried the ADD_LAST for the forces, and they seem to work  but the one in 
STRESS_TENSOR doesn't, 
I just wanted one file instead of all, but I will work my way around it 
since it doesn't seem to work the ADD_LAST functionality

best, 

Andres 


El jueves, 21 de julio de 2022 a la(s) 11:05:55 UTC+2, hehn... at gmail.com 
escribió:

> 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 <
> oandr... 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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