[CP2K-user] [CP2K:12087] Printing wfn in MD

[Patrick Gono]

Dear Brandon,

The aforementioned wave function file serves as a restart point for the
solution of the KS equations. For the purpose you mention, take a look at
the .cube files generated in the section:
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> /
MO_CUBES
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO_CUBES.html>


You can print the final electronic density as well (and also spin density
in the case of spin polarized calculations):
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> /
E_DENSITY_CUBE
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html>


Just for the sake of completness, cube files are human-readable, and
represent volumetric data on a regular grid. The format is explained here:
http://paulbourke.net/dataformats/cube/
There is a handy tool on the CP2K website to process cube files:
https://www.cp2k.org/tools:cubecruncher

Alternatively, you can easily write your own scripts to handle them.

Yours sincerely,
Patrick Gono

On Mon, 12 Aug 2019 at 19:37, Brandon Meza Gonzalez <bran... at gmail.com>
wrote:

> 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>
>> 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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