Tau is the kinetic energy density. It should be possible to print it out with Wien2K (but I don't understand how). I think with lapw0, but again I am stuck with the preparation of the case.in0 file.
Marta > -----Original Message----- > From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf > Of Víctor Luaña Cabal > Sent: Monday, June 11, 2018 12:48 PM > To: A Mailing list for WIEN2k users > Cc: Victor Luaña > Subject: Re: [Wien] ELF calculation > > * Bon, Marta <marta....@empa.ch> [2018-06-11 10:09:37 +0000]: > > If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic > energy density). > > > > Is there anyone that can tell me how to print this quantity out? (Wien2K v. > 13.1 PBE+U calculation). > > > > This is the section in the Critic2 manual for the ELF calculation: > > > > load rho.clmsum > > load tau.clmsum > > load as "0.348282306469781*$1^(-5/3)" n1 n2 n3 > > load as "0.125 * $g1^2 / $1" n1 n2 n3 > > load as "$1^(5/3) * ($2 - $4)" n1 n2 n3 > > load as "1/(1+$5^2)" n1 n2 n3 > > cube grid field 6 file elf.cube > > > > where n1, n2 and n3 are the number of points in the new grid. > > > Marta, > > The load orders in critic2 are exactly that: load the files written by > ither codes. In this case wien2k is the creator of data and critic2 uses > the data. In our jargon (QTAIM speak) rho is the electron density, but I > don't recognize right now what is tau for. Maybe are you trying to use > \eta (the ELF common designation)? > > With the "load as" orders you are manipilating algrebraically the > properties. The $1 designates the data first read in (rho in your case) > and (n1,n2,n3) defines the new grid you want to create with your data. > > Alberto Otero-de-la-Roza is the genial programmer of the new capacities > of critic2. He may add to my answer. > > Good luck using critic, > 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
