[CP2K-user] [CP2K:11058] cube files

Rizwan Nabi rizwan... at gmail.com
Wed Dec 19 01:46:28 CET 2018


Dear Fatemeh khalili
For printing spin density and electron density cube files you have to use
&PRINT subsection in CP2k input file structure like CP2K_INPUT
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / 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
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html> to
print cube files. Does this answer your question?
Or did you mean something else?

On Wed, 19 Dec 2018, 01:09 Fatemeh Khalili <fsh.k... at gmail.com wrote:

> Dear all,
> would you plz advice me about density cube file integration?
> I find some related code but it dosen't work for me!
> https://github.com/funkymunkycool/Cube-Toolz
>
> --
> Best Regards,
> Fatemeh Khalili
> PhD candidate
> Department of Physics
> Shahid Beheshti University
>
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