[CP2K-user] [CP2K:16727] Units of the .cube file from &E_DENSITY_CUBE

abdullahb...@gmail.com abdullahbinfaheem8 at gmail.com
Thu Mar 17 07:20:52 UTC 2022

Greetings everyone,

I wanted to obtain the .cube file for the electron density from CP2K using 
the " &E_DENSITY_CUBE" section. 
For this purpose, I am a bit confused about the units used. Is it 
in e/angstrom^3 or e/bohr^3. As by default, the atomic coordinates in the 
.cube file seem to be Angstrom from my understanding, and the defaults for 
the unit of distances are in Angstrom as well. This seems to suggest that 
it is e/angstrom^3.

Is this correct?

Thank you.

Best Regards,

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