[CP2K-user] How to set the fineness of the cube files mesh?

msha...@gmail.com mshakiba.... at gmail.com
Fri Oct 9 14:37:14 UTC 2020


Dear Vladimir,

Thank you very much for your response.

Best,

Mohammad.

On Friday, October 9, 2020 at 3:49:10 PM UTC+3:30 ry... at gmail.com wrote:

> Dear Mohammad,
>
> one would have to implement interpolation from the existing grid to any 
> given grid. That's not a rocket size, but it's a task for a few days for an 
> experienced developer. I also believe it's simpler to do as post-processing 
> using available cube-crunching tools written in python like cubetoolz:
> https://github.com/funkymunkycool/Cube-Toolz
>
> Alternatively,  you may want to increase plane-wave cutoff to obtain 
> physically-motivated rather than interpolated denser meshes.
>
> Yours,
>
> Vladimir
>
> пятница, 9 октября 2020 г. в 13:34:42 UTC+2, msha... at gmail.com: 
>
>> Dear Vlaidmir,
>>
>> Thanks for your prompt reply and sorry for not including my name, 
>>
>> Can you please tell me what it would take to enable such an option for PW 
>> grid and define the number of points in that way?
>>
>> Yours,
>>
>> Mohammad.
>>
>> On Friday, October 9, 2020 at 1:33:54 PM UTC+3:30 ry... at gmail.com 
>> wrote:
>>
>>> Dear <insert your name here>,
>>>
>>> such option does not exist. The maximum number of points is defined by 
>>> the PW grid. Default STRIDE is 2 2 2, i.e. 2 time sparser than the maximum 
>>> in each direction.
>>>
>>> Yours,
>>>
>>> Vlaidmir
>>>
>>> пятница, 9 октября 2020 г. в 07:20:26 UTC+2, msha... at gmail.com: 
>>>
>>>>
>>>> Hello everyone,
>>>>
>>>> I wanted to know is there a way to set up the cube mesh fineness 
>>>> manually other than STRIDE keyword in the MO_CUBES section? I mean 
>>>> something like the number of points on each axis?
>>>>
>>>> Thanks in advance.
>>>>
>>>
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