[CP2K-user] Restart xTB geometry optimization/molecular dynamics

[Mauro Sgroi]

Dear Julian,
thanks a lot for the help and suggestions!
Best regards,
Mauro Sgroi.

Il giorno lunedì 8 febbraio 2021 alle 17:22:20 UTC+1 Julian Heske ha 
scritto:

> I forgot to mention that you can also add SCF_GUESS RESTART in section 
> CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / SCF 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html> to 
> also restart the wavefunction if you have also printed that one out 
> (*.wfn). This may be important if you have a big system and/or decide to 
> change to DFT.
> Julian Heske schrieb am Montag, 8. Februar 2021 um 17:01:47 UTC+1:
>
>> Dear Mauro,
>>
>> in principle you can restart the calculation via external file by:
>>
>>
>> &EXT_RESTART
>>   RESTART_FILE_NAME ./path/to/file/*.restart
>> &END EXT_RESTART
>>
>> Therefore, you need a restart file of the time/optimization step, from 
>> which you want to restart the calculation. Did you print out a restart file?
>>
>> As default, all parameters are now used from the external restart file 
>> (at which you can take a closer look) and not from the input file anymore. 
>> The calculations runs as if you have use the restart file directly as input 
>> (which you can alternatively also do). If you want some parameters to still 
>> be taken from the initial input file, you can change the corresponding 
>> RESTART_* parameter to .FALSE. in the section above .
>>
>> Best,
>> Julian
>>
>> mauro... at gmail.com schrieb am Montag, 8. Februar 2021 um 15:47:19 
>> UTC+1:
>>
>>> Dear all,
>>> my name is Mauro Sgroi.
>>> I'm working on the molecular dynamics of liquid electrolytes with the 
>>> xTB method.
>>> I would need to restart geometry optimizations/molecular dynamics runs 
>>> but I'm not able to understand from the manual the right combination of 
>>> keyword to use in the EXT_RESTART section of the input.
>>>
>>> Is there any example/howto that you can suggest?
>>>
>>> Thanks a lot and best regards,
>>> Mauro Sgroi.
>>>
>>>
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