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

[oandr...@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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