[CP2K-user] [CP2K:12081] Printing wfn in MD

Brandon Meza Gonzalez bran... at gmail.com
Mon Aug 12 17:36:59 UTC 2019


Dear Patrick

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,

Best regards, 

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:
> &FORCE_EVAL
>     &DFT
>         &SCF
>             &PRINT
>                 &RESTART
>                     &EACH
>                         MD 1
>                     &END EACH 
>                 &RESTART 
>                 ...
>             &END PRINT
>             ...
>         &END SCF
>         ...
>     &END DFT
>     ...
> $END FORCE_EVAL  
>
> On Sat, 10 Aug 2019 at 18:16, Brandon Meza Gonzalez <br... at gmail.com 
> <javascript:>> wrote:
>
>> 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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