On Wed, Oct 22, 2014 at 02:31:15PM +0200, Salman Zarrini wrote: > +++++++++++++++++++++++++++++++++++++++++++++ > Dear Victor, > > Thank you for your answer, I know the concepts one by one (at least I > think I know), however, my question is still about their equalization, > for example, when we run an "Anti ferromagnetic" calculation in Wien2k > for a bulk system, which one of the "Closed shell", "open shell",
I guess that you are a chemist (may I ask your main subject?) trying to follow a road to solid state physics. Wellcome to the road. May be you will find useful the book by Roald Hoffmann that tries to introduce chemists to solid state: Roald Hoffmann, Solid State Physics: An Introduction, 2nd ed <http://eu.wiley.com/WileyCDA/WileyTitle/productCd-3527412824.html> There is a book by Dronskowski devoted to computational methods: Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others by Richard Dronskowski <http://eu.wiley.com/WileyCDA/Section/id-WILEYEUROPE2_SEARCH_RESULT.html?query=Dronskowski> Regards, Dr. Víctor Luaña -- \|/a "After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) _______________________________________________ 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