G-type AFM in TiC ????? Otherwise, use valence and clmval (for total you have to make a "trick", see UG.
Am 24.04.2013 13:47, schrieb Song, Young Joon:
Dear all users. I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list. Finally, I get 3D spin density plot, and have a question. I should select 'norm. flag' (valence state or total state) and don't know which case is more meaningful. In user's manual, valence state use 'case.clmvalup'file(spin up density file) only, but total state use 'case.clmsum' file( spin up + down density file ). 3D spin density plot shapes are different in both ca! se. I want to know which case is more physically meaningful figure and the reasons. Any comments are very helpful for me. Thank you in advance. _______________________________________________ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
