<div dir="ltr">One comment about the "discontinuities" at the RMT.<div><br></div><div>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.</div><div><br></div><div>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.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 6, 2018 at 12:11 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Victor,<br>
just for curiosity, is there any example how to calculate the ELF with Critic2 from Wien2k data (which ? and how to produce them ?)<br>
(I never tried and thus never searched for it up to todays discussion)<br>
Seems this was a part of the question.<br>
<br>
<br>
BTW.: I have to reduce very often the RMTs (from the ones suggested during initialisation) to have reliable results from Critic2<br>
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.<br>
Just if someone asks.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Víctor Luaña Cabal [<a href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.<wbr>es</a>]<br>
Gesendet: Mittwoch, 6. Juni 2018 15:15<br>
An: A Mailing list for WIEN2k users<br>
Cc: Victor Luaña<br>
Betreff: Re: [Wien] ELF calculation<br>
<span class=""><br>
* <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a> <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> [2018-06-06 14:11:22 +0200]:<br>
> It seems that ELF was not yet implemented in WIEN2k 13.1.<br>
> As suggested by Victor, critic2 is probably a better choice.<br>
> In addition, the plotting of the ELF function (calculated in<br>
> lapw0) shows really huge discontinuities at the atomic spheres<br>
> boundaries.<br>
<br>
Prof Tran is absolutelly right,<br>
<br>
What happens at the boundaries of the atomic spheres has always been<br>
a big issue for QTAIM studies with the wien code. The critic program<br>
has needed including techniques to deal with the problem as better as<br>
possible. Finnally, a technique by Yu and Trinkle was a big improvement<br>
in critic2. The details are in the critic1 and critic2 documentation,<br>
plenty of examples and references.<br>
<br>
On a topic related to chemical bonding remember we will<br>
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<span class=""><br>
Best regards,<br>
Víctor Luaña<br>
--<br>
. . "Never let your sense of morals prevent you from<br>
/ `' \ doing what is right."<br>
/(o)(o)\ -- Salvor Hardin, "Foundation"<br>
/`. \/ .'\<br>
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| \'`'`/ | term you like"<br>
| |'`'`| | --Largo Caballero (socialist, spanish president in the exile,<br>
\/`'`'`'\/ shortly before dying)<br>
==(((==)))====================<wbr>===============+ A person is slave of his words<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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