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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