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

[Julian Heske]

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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