Saving XC potential on grid

Zdenek Futera fute... at gmail.com
Mon Jul 9 11:57:39 UTC 2018


Dear CP2K experts,

Is there a way how to save XC potential in the simulation cell? Let's say 
calculation on the grid and saved in CUBE format?

I now there is V_XC_CUBE option in FORCE_EVAL->DFT->PRINT section but that 
doesn't work. I checked the source code and it seems that this option is 
only defined in the input-file structure but the implementation of saving 
the XC potential into the CUBE is actually missing.

So, I was wondering whether this could be somehow easily coded. Is there 
some function / subroutine in CP2K that can calculate the XC potential in 
specific point of space?

Best regards,

Zdenek
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