[CP2K-user] [CP2K:21881] Full charge density cube is zero everywhere

hfruchtl hfruchtl at gmail.com
Mon Oct 6 17:06:31 UTC 2025


Folks,
I have a 2-dimensionally periodic system and want to create a cube file for 
Bader analysis (with the Henkelman program). I am using 
the TOTAL_HARD_APPROX keyword to take care of the core charges. But the 
cube file I get contains no charges. The first lines are:

-Quickstep-
ELECTRON DENSITY
  217    0.000000    0.000000    0.000000
  122    0.234963    0.000000    0.000000
  108    0.000000   -0.228920    0.000000
  200    0.000000    0.000000    0.236216
    8    0.000000   21.546059  -14.495211   21.850861
    1    0.000000   22.840666  -13.745938   23.284968
    6    0.000000    2.379002   -6.501607   19.060353
...

and when it comes to the values on the grid after the atom information, all 
vales are zero. Am I doing something wrong, or does this not work for 
periodic systems? I attach the input file for a smallish model system. The 
version number is CP2K version 2025.1.

Thanks in advance,

  Herbert

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