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

[Matt W]

>
> 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.
>
>
Hi Ada,

no, I said it would a add in a core charge at the nuclei equal to the Z 
effective of the pseudo at the atom centre. 

What is required for getting a correct topological description to get AIM 
descriptors? I haven't read up on it.

Adding in an atomic density that does not respond to the valence density 
could be made into a fairly simple post-processing step - is that what is 
needed, the [core] atom density (from an isolated atom) added to the 
density cube file?

Matt
 

 

> -Ada
>
>
>
> On Tue, May 1, 2018 at 9:33 AM, David T <amazi... at gmail.com 
> <javascript:>> 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_EVAL/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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