[CP2K-user] [CP2K:12081] Printing wfn in MD
Brandon Meza Gonzalez
bran... at gmail.com
Mon Aug 12 17:36:59 UTC 2019
Thanks for your response,
I have already noticed this section, but I don't know if you can create a
wafefunction file to integrate it and obtain a topological analysis, using
AIMAll software, for instance.
Do you know this?
Thank you, again,
El domingo, 11 de agosto de 2019, 8:19:59 (UTC-5), Patrick Gono escribió:
> Dear Brandon,
> the printing of the wavefunction file is controlled in the sub-section:
> FORCE_EVAL / DFT / SCF / PRINT / RESTART
> You want something like this:
> MD 1
> &END EACH
> &END PRINT
> &END SCF
> &END DFT
> $END FORCE_EVAL
> On Sat, 10 Aug 2019 at 18:16, Brandon Meza Gonzalez <br... at gmail.com
>> Dear, CP2K users,
>> I am calculating AIMD, and I wonder:
>> Is it possible to print a wfn/wfx file in each step of trajectory?
>> How could I do it?
>> Thanks for your value time
>> Best regards
>> Brandon Meza
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