CUBE-files

[Vincent]

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

[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 section to your input file (as well as 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

 

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[Vincent]

Now, that is good news!

Thank you!

Op dinsdag 17 oktober 2023 om 16:33:09 UTC+2 schreef Krack Matthias: