* 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