[CP2K-user] [CP2K:21369] printing STRESS_TENSOR

[Ho Chang Song]

Hi,

It’s been a while, but I’ve come across the same issue you experienced.
If you’ve managed to resolve it, could you share how you did it?

Best,
Hochang
On Monday, July 25, 2022 at 9:29:53 AM UTC-5 oandr... at gmail.com wrote:

> 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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>>>
>>

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