[CP2K:10496] Saving XC potential on grid

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 12 07:09:17 UTC 2018


this is currently not possible. The implemented option is only
for a very specific method.
It is possible to print the V_XC matrix (integral over V_XC with
basis functions). Including a call to the CUBE file utility
at that point in the code would do the trick.

Please be aware that the XC potential for GGA's cannot be calculated
simply from individual density and gradients  at a point in space
and that meta-functionals don't have an easy definition of a local


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Zdenek Futera 
Sent by: cp... at googlegroups.com
Date: 07/09/2018 01:57PM
Subject: [CP2K:10496] Saving XC potential on grid

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,

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