you find the charges and magnetic moments inside the spheres as well as the interstitial in the file case.scfm (indeed also in case.scf)
Your remark " As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons." might not be the truth, in case of Mn you find very often (not to say mostly always) localized magnetism ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peram sreenivasa reddy [peramsreeni...@gmail.com] Gesendet: Montag, 5. März 2018 05:15 An: A Mailing list for WIEN2k users Betreff: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital Dear Wien2K, I am working on magnetic metallic systems which are having Mn atoms, which are responsible for magnetic nature in these systems. As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons. Here i just want to know the number of electrons in majority and minority spin cases separately for Mn-3d orbitals. From the density of calculations i can find the states for the Mn-3d orbitals. But i want to calculate the number of electrons. Is there any file to get the information regarding the number of electrons in each spin case? Thanking you. -- P.V.SREENIVASA REDDY Research Scholar Department of Physics Indian Institute of Technology Hyderabad _______________________________________________ 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
