1) In which coordinate system are SPI005 and ORB005 given? In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of "New notes about Hyperfinefield calculations (ps)", it mentions that the subroutine /couplx/ (of lapwdm) now calculates matrices of all components of spin and orbital momentum in the "crystal coordinate system (sx,sy,sz,lx,ly,lz)". Therefore, *I believe the x, y, and z values of SPIxxx and ORBxxx are also in the crystal coordinate system (CCS), while the M values ("PROJECTION ON M" values) are parallel to the magnetization. *
If your good with reading fortan, you can look into the code. I don't full understand what is going on in the code, but I believe the "direction to M" (in your case: 1 1 -1) specified in case.inso is read in SRC_lapwdm/lapwdm.f. Then, the angles theta and phi between the "direction to M" and CCS are calculated in SRC_lapwdm/angle.f. Next, the x, y, and z values of SPIxxx and ORBxxx are calculated in the CCS. The x, y, and z values are written to case.outputdm(up/dn) and case.scfdm(up/dn), while a Cartesian to spherical equation [r = sin(theta)*(cos(phi)*x+sin(phi)y)+cos(theta)*z] is used to calculate the radius (M) using the x, y, and z, theta, and phi values before writing to the same output files as performed by SRC_lapwdm/output.f. 2) Why for the first iteration MMI005 is not even roughly equal to SPI005 + ORB005? SPIxxx is the spin moment calculated from selected electrons only (usually d or f). MMIxxx is the sum from all electrons (s, p, d and f states) inside the atomic sphere xxx. ORBxxx is the orbital magnetic moment. So*MMIxxx = SPIxxx + ORBxxx is not necessarily true.* See the reference links below for more information: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015296.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-April/010820.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html On 6/28/2012 9:18 AM, Kateryna Foyevtsova wrote: > Dear Wien2k developers, > > I use wien2k version 11.1 to run spin-polarized GGA+U calculations with > SO coupling for a molibdenum oxide. > The symmetry of the system is the following > > blebleble s-o calc. M|| 1.00 1.00 -1.00 > P 15 2 P- > RELA > 13.669712 13.669712 13.669712 60.000000 60.000000 60.000000 > > As you see, I set magnetization axis to 1 1 -1, which should be in terms > of (non-orthogonal) lattice vectors. > With the help of xcrysden and case.outsymso, I can deduce that this > direction corresponds to the 0.577350, 0.816497, 0 direction in terms of > the cartesian global coordinate system. > > When I converge the electron density with (without using any previously > converged non-relativistic calculation) > > runsp_lapw -p -orb -so -dm > > I get the following data for the first and the last iteration on one of > the Mo atoms: > > 1. iteration: > :SPI005: SPIN MOMENT: 0.46560 0.80642 -0.53749 PROJECTION ON M > 1.07518 > :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M > -0.06454 > :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.86180 > > last iteration (converged solution): > :SPI005: SPIN MOMENT: 0.61653 1.06239 -0.70860 PROJECTION ON M > 1.41804 > :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M > -0.06454 > :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.43149 > > Now, I am struggling to understand two things: > 1) In which coordinate system are SPI005 and ORB005 given? > If they were given in the global cartesian coordinate system, they would > be parallel to 0.577350, 0.816497, 0, but they are not. > > 2) Why for the first iteration MMI005 is not even roughly equal to > SPI005 + ORB005? > > Thank you very much! > Kateryna Foyevtsova > > P.S. When I perform relativistic calculations starting with a > preconverged electron density of the non-relativistic solution I get the > same final result. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120628/8766850e/attachment.htm>