<HTML><BODY><div>Thank you for the comments.</div><div>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.</div><div> </div><div>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.</div><div> </div><div>Thank you for clarifying this. </div><div> </div><div>I will try to do the full cycle without runsp_c_lapw at all, maybe there is a difference. </div><div> </div><div>Sincerely yours,</div><div>Mikhail Nestoklon</div><div> </div><div> </div><div> </div><div> </div><div data-signature-widget="container"><div data-signature-widget="content"><div> </div></div></div><div> </div><div> </div><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha <pblaha@theochem.tuwien.ac.at>:<br> <div id=""><div class="js-helper js-readmsg-msg"><style type="text/css"></style><div><div id="style_16013739121774050197_BODY">You miss the physics of spin-orbit interaction.<br><br>Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber).<br><br>This means that each eigenvalue will contain contributions of spin-up<br>AND spin-dn. In many cases one spin will dominate, but they can also be<br>completely mixed.<br><br>Of course, one can still project spin-up and dn out and this is done in<br>WIEN2k.<br>The amount of spin-up and dn for each eigenvalue can be found in the<br>case.norm* files.<br><br>Regards<br><br>PS: I don't understand your procedure. When you do runsp_c_lapw, you<br>FORCE spin-up and dn to be the same. Once you have a non-spinpolarized<br>density, it is very hard to get back to a magnetic state (except when<br>the runsp_c scf cycle is not done to full convergence).<br><br>So how could you find some splitting of spin-up and dn states ???<br><br>And what U did you use (for which elements/states ??)<br><br>On 9/29/20 11:47 AM, Mikhail Nestoklon wrote:<br>> Dear wien2k community,<br>> I am trying to estimate the g-factors in bulk semiconducting material.<br>> From the mail list and user guide I learned that orb may be used for<br>> this purpose (as discussed in beginning of this thread [1] and in<br>> section 7.4 of UG).<br>> Using the GaAs as a reference semiconductor I do the following steps<br>> (case.inorb and case.indmc files are more or less the same as in [1]):<br>> $ init_lapw -b -vxc 13 -sp<br>> $ runsp_c_lapw<br>> $ init_so_lapw<br>> $ runsp_lapw -so -orb<br>> In the end of this procedure I indeed see some splitting of spinup and<br>> spindown states in conduction band which corresponds to g-factor about 2<br>> in the files case.energydn and case.energyup. But, as far as I<br>> understand, these results are before lapwso (i.e., without spinorbit<br>> interaction). In particular, for the valence band these numbers are<br>> completely useless. My expectation was that files "case.energysodn"<br>> and "case.energysoup" should have the energies of spinup and spindown<br>> states with spinorbit. However, these files are equivalent (only some<br>> mysterious numbers in first two lines are slightly different).<br>> Am I doing something wrong or some additional steps needed to extract<br>> energies with spin-orbit interaction?<br>> Thank you in advance.<br>> [1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html</a><br>> Sincerely yours,<br>> Mikhail Nestoklon<br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="/compose?To=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br><br>--<br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: <span class="js-phone-number">+43-1-58801-165300</span> FAX: <span class="js-phone-number">+43-1-58801-165982</span><br>Email: <a href="/compose?To=blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br>WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a href="/compose?To=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div></div></div></div></blockquote><div> </div></BODY></HTML>