[CP2K:10236] Re: rewrite cp2k cube file for Henkelman's code

[Ada Sedova]

David-

What algorithm are you referring to? According to Matt, just running with
the TOTAL...etc command will add the core electrons. Are you saying this
works? Because a previous thread, linked above, describes this as not
working unless you are using GAPW, not just GPW.

-Ada



On Tue, May 1, 2018 at 9:33 AM, David T <amazing... at gmail.com> wrote:

> You are right Matt.
> I did it for the 1st time in this article: https://pubs.acs.org/doi/abs/
> 10.1021/jp901753p
>
> Sadly Henkelman and VASP persons have started using my Algorithm without
> citing it... but that is another story....
>
>
> On Tuesday, 17 April 2018 19:19:13 UTC+1, Matt W wrote:
>>
>> 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> wrote:
>>>
>>>> https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVA
>>>> L/DFT/PRINT/TOT_DENSITY_CUBE.html
>>>>
>>>> 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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>>>
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