Thank you for the comments. This is option 4 of orb package "Interaction with the external magnetic field" mentioned in page 127 of UG around (7.2). So, U=0. After your mail I realized that both "case.energysodn" AND "case.energysoup" contain the information I was looking for (splitting of the two- or four-times degenerate states in Gamma-point by the magnetic field) and now do not understand why I thought they should be different. Indeed, no more up and down spins after spin-orbit. Maybe, I was confused by the fact that there are two files in the output. Thank you for clarifying this. I will try to do the full cycle without runsp_c_lapw at all, maybe there is a difference. Sincerely yours, Mikhail Nestoklon >Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha ><pbl...@theochem.tuwien.ac.at>: > >You miss the physics of spin-orbit interaction. > >Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber). > >This means that each eigenvalue will contain contributions of spin-up >AND spin-dn. In many cases one spin will dominate, but they can also be >completely mixed. > >Of course, one can still project spin-up and dn out and this is done in >WIEN2k. >The amount of spin-up and dn for each eigenvalue can be found in the >case.norm* files. > >Regards > >PS: I don't understand your procedure. When you do runsp_c_lapw, you >FORCE spin-up and dn to be the same. Once you have a non-spinpolarized >density, it is very hard to get back to a magnetic state (except when >the runsp_c scf cycle is not done to full convergence). > >So how could you find some splitting of spin-up and dn states ??? > >And what U did you use (for which elements/states ??) > >On 9/29/20 11:47 AM, Mikhail Nestoklon wrote: >> 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 >> >> _______________________________________________ >> 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 >> > >-- > > P.Blaha >-------------------------------------------------------------------------- >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >WWW: http://www.imc.tuwien.ac.at/TC_Blaha >-------------------------------------------------------------------------- >_______________________________________________ >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
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