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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