rewrite cp2k cube file for Henkelman's code

Matt W mattwa... at
Tue Apr 17 16:49:11 UTC 2018

I think.

On Tuesday, April 17, 2018 at 5:14:12 PM UTC+1, Ada Sedova wrote:
> 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.
> Thanks!
> AS
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list