+++++++++++++++++++++++++++++++++++++++++++ Dear Wien2k users,
I get always confused while bridging from Physics to Chemistry in explaining "spin" and "Magnetism". So, I would be highly appreciated if anybody kindly equalized (if it is possible)in DFT the concepts like "Nonmagnetic", "Paramagnetic", "Ferromagnetic", "Anti-ferromagnetic" and "Ferrimagnetic" in one hand and "Closed shell", "Open shell", "Spin restricted" and "Spin unrestricted" configurations in the another hand, specially in the case of infinite system like an usual bulk (magnetic or nonmagnetic) which is possible to be easily treated in a plane wave code like Wien2k.
To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a "Closed shell" calculation.
And also, for me a "Ferrimagnetic" looks like a "Spin unrestricted" configuration ... .
Best regards, Salman Zarrini +++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
