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

[Brandon Meza González]

Dear Patrick,

Thank you so much for your help,

I tried your suggestion but when MO_CUBES key is added, cp2k stops and 
generates a empty file text.cube.
Do you know what this is happening? and how to solve it?

Best regards

El lunes, 12 de agosto de 2019, 14:15:11 (UTC-5), Patrick Gono escribió:
>
> 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 <br... at gmail.com 
> <javascript:>> 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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