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 into case.r2v for plotting (post-PBE only) and Version 13.1 is nowadays a little outdated, in case it was not just a typo.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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard [fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña Cabal [vic...@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 * t...@theochem.tuwien.ac.at <t...@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 -- . . "Never let your sense of morals prevent you from / `' \ doing what is right." /(o)(o)\ -- Salvor Hardin, "Foundation" /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of ! e-mail: <vic...@fluor.quimica.uniovi.es> ! a comitee equals the CI of its ! phone: +34-984080927 fax: +34-985103125 ! worst divided by the number +--------------------------------------------+ of members GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
