[CP2K-user] [CP2K:21575] Re: DFT/PRINT/CHARGEMOL section not working?

[hossam.e...@gmail.com]

Hi,

The printing of wfx files is currently not implemented for k-point 
calculations. 

best regards,
Hossam

On Tuesday, June 24, 2025 at 8:27:50 PM UTC+2 Martin Otto wrote:

> Dear cp2k developers and community,
>
> i want to investigate the charge distribution between a Au(111) surface 
> and oxygen. I have already completed the geometry optimization and i now 
> need to print the corresponding .wfx or .cube files for chargemol.
>
> I saw that there is a DFT/PRINT/CHARGEMOL section but i can't get it to 
> output anything. The sections DFT/PRINT/E_DENSITY_CUBE and 
> DFT/PRINT/TOT_DENSITY_CUBE are working fine though...
>
> Since i want to use chargemol i thought it was neat to have a designated 
> PRINT section, but maybe i can use the total electron density cube files as 
> well?
>
> I attached the input i used (the wave function restart file was to big for 
> this sadly). Any help or suggestions is highly appreciated.
> Thanks in advance and kind regards,
> Martin
>

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