[Wien] ELF calculation

Sun Jun 10 17:40:38 CEST 2018

One comment about the "discontinuities" at the RMT.

There is one standard contributor, which is from the APW gradient change.
You can check with the RMTCheck (unsupported addition), and improve upon it
with RKMAX etc.

There is one additional contributor which is (I think) not so widely known.
In many places within Wien2k potential and charge is partitioned between
the part inside the RMT and that outside by integrations with a finite
Fourier expansion. The finite expansion leads to Gibb's oscillations, and
if the RMTs are very close they can overlap and lead to (minor) problems.

On Wed, Jun 6, 2018 at 12:11 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> 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.
>
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