[CP2K-user] [CP2K:16605] Adding core density to valence density in CUBE file

Eugene roginovicci at gmail.com
Wed Feb 16 14:44:19 UTC 2022

I'm trying to do a BADER analysis which requre all electron density, but 
cp2k generate electronic density to CUBE file. There is fhi98 project 
database with core densities, which can be used. 
I can read the core densities (rho_core) it's simple radial function, then 
I integrate the density in radial coordinates (having Jacobian in spherical 
coordinates in mind) and the integral is exactly a core charge. My testing 
system is V2O5 (supercell 2x1x2, unitcell volume = 5107.96 a.u.) so for O 
atom I have calculated core charge equivalent to 2. So I would expect the 
3d integration of charge density in cartesian coordinates readed from CUBE 
file should give the value equivalent to whole valence charge. In my case 
it will be 16*13 = 208 (13 electrons on 16 V atoms) and 40*6 = 240 (6 
electrons on 40 O), 448 in total. But what I have is value = 984.45.
It is even more surprisely that in case of bigger superscell I have a lower 
integral density value.
So the question is what kind of density is written in CUBE file? And why 
intergral didn't equivalent to total valence charge.

Thank you in advance,

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