[CP2K-user] [CP2K:19374] CUBE-files

[Krack Matthias]

Hi Vincent

If you still have the .restart and .wfn files written after the final step of your GEO_OPT run, you can restart the run using these files by adding the &EXT_RESTART<https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html> section to your input file (as well as SCF_GUESS<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS> restart in the &SCF section if not set already) and activate the print key for the cube file printing in your .inp file.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vincent <student20184268 at gmail.com>
Date: Tuesday, 17 October 2023 at 15:25
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19374] CUBE-files
Dear CP2K users,

I just performed a series of geometry optimizations using DFT. I want to do QTAIM charge analysis (Bader) with the QTAIM code from the Henkelman group. I recently learnt that these calculations require a cube file of the electron densities which were calculated using my DFT calculations and they could have been acquired by changing the E_DENSITY_CUBE option.

How can I get the cube files from the electron densities that I calculated/will again calculate? IS it possible without redoing all the DFT-calculations? I am using cp2k version 7.1.

Greetings,

Vincent
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