No, state-tracking is not implemented. Summing up eigenvalues "by hand" is not that easy for a metal.
You need to consider the different weights for different k-points, and you need to consider that near EF some eigenvalues will not necessarily have occupation 0/1, but better "integration methods" like TETRA or TEMP(S) ( and not the primitive "root-sampling" which you attempt) will lead to partial occupations of those states. For sure, SO can change the occupation of some states and I don't see anything "bad" by that. Am 10.12.2010 08:25, schrieb Bin Shao: > Dear all, > > According the force theorem method, we can calculate MAE by the following > steps in wien2k: > > 1. nosoc-scf > 2. x lapwso -up > 3. x lapw2 -so -up/dn > 4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn > 5. get the difference of the above value with different directions of > magnetization > > But when I intend to find the MAE contribution from different k-points, I > encountered some problems. I tried to sum the eigenvalues at some special > k-point manually from the > case.energysodn/up files and used the fermi energy to determine the occupied > states. Next I sum the eigenvalue of this occupied states including spin-up > and spin-down and then get > the difference of this values with different directions. In some cases, the > contribution to MAE at a k-points maybe very large and the reason is that > there may be one less > occupied band near the fermi level in one direction than another. I have > check the references and found a method called state-tracking to avoid this. > > So here is my question, how does the wien2k code obtain the "SUM of > EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me > some comments, thank you in advanced! > > Best regards, > > -- > Bin Shao, Ph.D. Candidate > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
