rewrite cp2k cube file for Henkelman's code

Ada Sedova ada.a.... at
Tue Apr 17 16:14:12 UTC 2018

Hi all-
There was a thread from 2016 about finding a way to add core electrons to a 
cp2k cube file so that Bader analysis can be performed with Henkelman's 
code, which takes cube files, but of the Gaussian format, which includes 
all electrons. There was no definitive solution posted, but a suggestion 
was to hack the Manz DDEC code to add core electrons and print out a new 
cube. The Manz code has gone through some changes and a brief look at it 
did not reveal a rewrite option. 

I was wondering if there have been any updates on the ability to use 
Henkelman's with a cp2k cube file. The other option would be to create a 
VASP CHGCAR file from a cp2k cube file, but the core electrons still need 
to be added somehow.

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