Dear wien2k community, I am trying to estimate the g-factors in bulk semiconducting material. From the mail list and user guide I learned that orb may be used for this purpose (as discussed in beginning of this thread [1] and in section 7.4 of UG). Using the GaAs as a reference semiconductor I do the following steps (case.inorb and case.indmc files are more or less the same as in [1]): $ init_lapw -b -vxc 13 -sp $ runsp_c_lapw $ init_so_lapw $ runsp_lapw -so -orb In the end of this procedure I indeed see some splitting of spinup and spindown states in conduction band which corresponds to g-factor about 2 in the files case.energydn and case.energyup. But, as far as I understand, these results are before lapwso (i.e., without spinorbit interaction). In particular, for the valence band these numbers are completely useless. My expectation was that files "case.energysodn" and "case.energysoup" should have the energies of spinup and spindown states with spinorbit. However, these files are equivalent (only some mysterious numbers in first two lines are slightly different). Am I doing something wrong or some additional steps needed to extract energies with spin-orbit interaction? Thank you in advance. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html Sincerely yours, Mikhail Nestoklon
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