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

[Matt W]

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 
> <javascript:>> 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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