[Wien] ELF calculation

[Fecher, Gerhard]

The other part of the question was about the XC switch, just a note from the manual:

since version 16.1 "VX_ELF" is supposed to write ELF = .... into case.r2v for plotting (post-PBE only)

and Version 13.1 is nowadays a little outdated, in case it was not just a typo.

Sorry, I just forgot to mention that in my previous reply.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard [fecher at uni-mainz.de]
Gesendet: Mittwoch, 6. Juni 2018 19:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ELF calculation

Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2 from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.


BTW.: I have to reduce very often the RMTs (from the ones suggested during initialisation) to have reliable results from Critic2
that's also due to the discontinuity of rho at the RMT (its small but one can plot it), usually one notices such problems from a non vanishing Morse sum.
Just if someone asks.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña Cabal [victor at fluor.quimica.uniovi.es]
Gesendet: Mittwoch, 6. Juni 2018 15:15
An: A Mailing list for WIEN2k users
Cc: Victor Luaña
Betreff: 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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