Dear Prof. Peter, Thanks a lot for the explanation. I have another question in this regard. Please why do we have to do spin-polarized calculation for O2 (or for non-closed shell elements) as mentioned in the FAQ page under Calculations of cohesive or formation energies?
Thanks very much for your time. Kind regards. Lawal On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: Without SO: You can either use runafm (if you can figure out the correct symmetry operation which transforms spin-up into spin-dn atoms) OR runsp_lapw (takes twice as much cpu time, but is "simpler"). With SO you must use runsp. runafm does not support spin-orbit. Am 20.04.2018 um 13:24 schrieb Lawal Mohammed: > Dear respected Developers and Users, > > I am trying to understand how to do AFM calculations with SO. I read > section 4.5.4 of the UG and check some threads in the wien list. > > The way I understand it, one can choose either of the two options. > > 1-run runsp_lapw and then do scf with SO > > OR > > 2-runafm_lapw and then do SO > > I may probably be wrong. I want to test run with Fe2O3. > > Any advice is highly appreciated. > > Regards > > */Lawal > /* > > > > > > _______________________________________________ > 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 > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- _______________________________________________ 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
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