[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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