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

[Ada Sedova]

The question was not whether using a reconstructed approximation for the
core electrons* works or not* with AIM formalism, rather, it was whether
CP2K can *provide* this reconstructed core, the way that VASP does.

The answer, based on the above linked thread from 2016, seems to say that
unless you actually compute the core electrons, *CP2K cannot provide this
core approximation, even if you use the TOTAL... print command*, because
nothing is calculated. This command will print core electrons only if they
are explicitly calculated.

Henkelman's code does allow for the use of these "reconstructed" cores, if
using VASP outputs. This is because VASP has a routine now to specifically
to write these approximate cores. The question was, *whether there is a way
to get a new cube file from a CP2K cube, but with approximate core
electrons appended.*

Since CP2K does not have such a routine, apparently, the only other option
would be to find another code that can append the CP2K cube. The DDEC code
can take CP2K cubes to run its algorithm, which is not AIM. But I have not
found a way to write a new CP2K cube using DDEC that can then be used in
Henkelman's code.

What we need is a tool in CP2K that can create these approximate core
electrons in the cube file, so that it can work in Henkelman's code the way
Gaussian cubes do.







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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