rewrite cp2k cube file for Henkelman's code
ada.a.... at gmail.com
Tue Apr 17 16:14:12 UTC 2018
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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