Thank you very much Gavin for more clarification. Now I have few more queries, please see :
For the -sp with -so, the spin orbit couples the spin up and dn together. So it seems that you can only get a single mixed metallic-semiconductor case as you have mentioned above. 1. As the system is halfmetal, should I follow the steps to be done for metals (calculations of plasma frequency)? I am not sure for this as we are changing TETRA to 101.0. 2. Need to recompile optic package? I am 100 % sure just for confirmation. 3. As mnetioned in one of the thread of prof. Prof. peter (and your above statment): https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html " X spaghetti -so -up or -dn gives the "same" bandstructure, only the "fat-band" representation will be different, since up and dn-spin projections are different. So how we correlate density of states with band structure as we are able to get DOS for -up and -dn ? Kind regards Bhamu _______________________________________________ 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/wi e...@zeus.theochem.tuwien.ac.at/index.html
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