[CP2K-user] [CP2K:21321] Confused about the charge of CP2K output

['mengxiang Fang' via cp2k]

hello, 

I am now trying to calculate the charge of atoms in the system explored, 
which was an interface combined by Ca3SiO5 and H2O. I have to compute the 
bader charge based on the AIM method to compare with the existing 
literatures, however, when I first check the output file of cp2k (print 
level medium), i found the Mulliken charge had been conflict severely  to 
the Hirshfeld charge, as shown in the file attached.  Additionally, the 
Hirshfeld charge seems to violate the common sense of chemistry that Ca 
ions should own the charge of +1.5~2.0. The Mulliken charge has somewhat 
approached to the range, despite the deviations.
 
*Therefore, is this result normal? Or what should do to fix the problem.*

Dspite the confusion, the bader and CM5 charges have been calculated by the 
Multiwfn based on the output molden file. The two kind of charges are close 
to each other and they are all around +1.0 (Ca ions). Meanwhile, when 
calculating the CM5 charge, the Hirshfeld charge has been calculated as 
well, as can be found in the figure attached. The results are also 
different from the Hirshfeld charge output from cp2k code.

Thank you if you could save your time to reply to me and I am looking 
forward to hear from you soon.

Hope you all well,

Best regards. 


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