[CP2K-user] How to set the fineness of the cube files mesh?
Vladimir Rybkin
rybk... at gmail.com
Fri Oct 9 12:19:09 UTC 2020
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.
>>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201009/33f17ceb/attachment.htm>
More information about the CP2K-user
mailing list