Core Charges For Bader Analysis
Raghav
raghavs... at gmail.com
Tue Jun 19 17:23:49 UTC 2018
Dear all,
How do we calculate core charge densities using cp2k? I am doing
bader charge analysis for H2O and I tried
&PRINT
&E_DENSITY_CUBE
&END E_DENSITY_CUBE
&END PRINT
and
&PRINT
&E_DENSITY_CUBE
TOTAL_DENSITY
&END E_DENSITY_CUBE
&END PRINT
in my input file but none of them worked and the cube files generated are
giving me wrong bader charges (Zero for Hydrogens).
How to fix it? I have attached my input file.
Thanks
Raghav
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