[CP2K-user] [CP2K:13382] Re: How to deal with the Hartree Cube file

[li bingxin]

Hi Udit,

Thanks a lot for you help.
I will try the python code in my calculation.

Best,
Bingxin

ub <udit.b... at gmail.com>于2020年5月25日 周一22:58写道：

> Hi Li,
>
> cube_cruncher is more than capable of reading and processing cube files.
> If you would also like more flexibility for analysis, you could also try
> python codes. One such example is
> https://github.com/funkymunkycool/Cube-Toolz. There is a built-in
> function called planar_average which can return the planar-averaged esp
> along a desired axis. You should mind the units as the output of a hartree
> cube file will be in a.u. so Ha/bohr^3 and this should be considered while
> plotting the results.
>
> Good luck!
>
> Regards,
> ub
>
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