Thank you very much to all of you for the suggestions! Best Regards
Marta > -----Original Message----- > From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf > Of Víctor Luaña Cabal > Sent: Wednesday, June 06, 2018 3:15 PM > To: A Mailing list for WIEN2k users > Cc: Victor Luaña > Subject: 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