[CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code

Ada Sedova ada.a.... at gmail.com
Tue Apr 17 18:08:05 UTC 2018

I think that only works if you're using GAPW, though, am I right? Because
if you are not calculating the core electrons they won't print? At least
that's according to another thread I read on this forum...

On Tue, Apr 17, 2018 at 12:49 PM, Matt W <mattwa... at gmail.com> wrote:

> https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_
> 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
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