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

Matt W 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 
> <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
>> -- 
>> You received this message because you are subscribed to a topic in the 
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit 
>> https://groups.google.com/d/topic/cp2k/IVj1WAxCAYs/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to 
>> cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180417/04d58ce9/attachment.htm>

More information about the CP2K-user mailing list