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

Mauro Sgroi maurofran... at gmail.com
Mon Feb 8 14:47:18 UTC 2021


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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210208/cbf6cd42/attachment.htm>


More information about the CP2K-user mailing list