[Wien] ELF calculation

[Bon, Marta]

Thank you very much to all of you for the suggestions!

Best Regards

Marta

> -----Original Message-----
> From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Wednesday, June 06, 2018 3:15 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
> 
> * tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> [2018-06-06
> 14:11:22 +0200]:
> > It seems that ELF was not yet implemented in WIEN2k 13.1.
> > As suggested by Victor, critic2 is probably a better choice.
> > In addition, the plotting of the ELF function (calculated in
> > lapw0) shows really huge discontinuities at the atomic spheres
> > boundaries.
> 
> Prof Tran is absolutelly right,
> 
> What happens at the boundaries of the atomic spheres has always been
> a big issue for QTAIM studies with the wien code. The critic program
> has needed including techniques to deal with the problem as better as
> possible. Finnally, a technique by Yu and Trinkle was a big improvement
> in critic2.  The details are in the critic1 and critic2 documentation,
> plenty of examples and references.
> 
> On a topic related to chemical bonding remember we will
> have a meeting in Oviedo <http://www.escb2oviedo.com/en/>
> and sending abstracts to Sagamore-2018 ends this friday:
> <http://www.sagamore2018.ca/abstract-submission/>.
> 
> Best regards,
>              Víctor Luaña
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