How to deal with the Hartree Cube file

[li bingxin]

Hello everyone,

I am a new user of cp2k and recently I am trying to plot the electrostatic potential of my system (a 9 layer slab). I have generate the Hartree Cube file of my system. What should I do to obtain the average potential in X-Y plane along z-direction? Can I realise this by using the cubecruncher?

I am looking forward to your reply.

Best Regards,

Bingxin 

[ub]

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

[li bingxin]

Hi Udit,

Thanks a lot for you help.

I will try the python code in my calculation.

Best, 

Bingxin

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

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