[CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code
mattwa... at gmail.com
Tue Apr 17 18:19:13 UTC 2018
I _think_ it should add the approximate core charge for GPW (i.e. a
gaussian with charge +Z centred on the atom), which should be enough for
the correct topology for AIM.
I'm not speaking from experience though. May well be wrong.
On Tuesday, April 17, 2018 at 7:08:09 PM UTC+1, Ada Sedova wrote:
> 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 <matt... at gmail.com
>> 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.
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