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> -----Original Message----- > From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf > Of t...@theochem.tuwien.ac.at > Sent: Wednesday, June 06, 2018 11:56 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] ELF calculation > > Which version of WIEN2k are you using? > > On Wednesday 2018-06-06 11:52, Bon, Marta wrote: > > >Date: Wed, 6 Jun 2018 11:52:43 > >From: "Bon, Marta" <marta....@empa.ch> > >Reply-To: A Mailing list for WIEN2k users > ><wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > >Subject: Re: [Wien] ELF calculation > > > > Thank you very much for the fast answer. > > > > Just for my curiosity (and for my future projects): > > If I want to plot the ELF after a PBE calculation, what is the corresponding > case.in0 file to prepare? > > It' s not clear to me which option I should select for the indxc. > > > > Thank you again > > > > Marta > > > >> -----Original Message----- > >> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On > Behalf > >> Of t...@theochem.tuwien.ac.at > >> Sent: Wednesday, June 06, 2018 11:41 AM > >> To: A Mailing list for WIEN2k users > >> Subject: Re: [Wien] ELF calculation > >> > >> Hi, > >> > >> No it is not possible. The calculation of ELF (in lapw0) should in > >> principle be done only after a PBE calculation. If another functional > >> (e.g., PBE+U) is used, then ELF will be incorrectly calculated (but > >> it is difficult to say how wrong it will be). > >> > >> FT > >> > >> On Wednesday 2018-06-06 11:12, Bon, Marta wrote: > >> > >>> Date: Wed, 6 Jun 2018 11:12:47 > >>> From: "Bon, Marta" <marta....@empa.ch> > >>> Reply-To: A Mailing list for WIEN2k users > >>> <wien@zeus.theochem.tuwien.ac.at> > >>> To: "wien@zeus.theochem.tuwien.ac.at" > >> <wien@zeus.theochem.tuwien.ac.at> > >>> Subject: [Wien] ELF calculation > >>> > >>> > >>> Dear Wien2k users and developers, > >>> > >>> > >>> > >>> I would like to calculate the electron localization function (ELF), > >>> after having performed a PBE+U calculation with Wien2k. > >>> > >>> Is it possible (with lapw0)? > >>> > >>> If yes, can someone show me the case.in0 file for that? > >>> > >>> > >>> > >>> > >>> > >>> Thank you very much > >>> > >>> > >>> > >>> > >>> > >>> Marta > >>> > >>> > >>> > > _______________________________________________ > > 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
