Dear Gavin, in case.outputdmup, for instance, I find only this information on angles:
120.0 60.0 angle (M,z), angle (M,x) deg Here below is a passage where this line comes from: SUBSTANCE = blebleble s-o calc. M|| 1.00 1.00 -1.00 LATTICE = P LATTICE CONSTANTS ARE = 13.6697120 13.6697120 13.6697120 NUMBER OF ATOMS IN UNITCELL = 15 MODE OF CALCULATION IS = RELA BR1, BR2 0.56295 -0.18765 -0.18765 0.56295 -0.18765 -0.18765 0.00000 0.53075 -0.26537 0.00000 0.53075 -0.26537 0.00000 0.00000 0.45964 0.00000 0.00000 0.45964 alpha test 1.04719755119660 1.04719755119660 1.04719755119660 SO= T Spin-polarized + s-o calculation, M|| 1.000 1.000 -1.000 alpha test 1.04719755119660 1.04719755119660 1.04719755119660 LATTICE:P alpha test 1.04719755119660 1.04719755119660 1.04719755119660 120.0 60.0 angle (M,z), angle (M,x) deg SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM There is no information on THETA and PHI. > Do you have a case.outputdm, case.outputdmup, or case.outputdmdn file? > Can you see if the THETA and PHI is different from that in case.outsymso? > > How to explain the 1st iteration ORB005, since sqrt((-0.08361)**2 + > (-0.01872)**2 + (0.02851)**2) = +0.0903 != -0.06454 Sorry, this is my mistake: what you see is the last iteration. The true first iteration is :ORB005: ORBITAL MOMENT: -0.03637 -0.06090 0.04160 PROJECTION ON M -0.08224 For these values, sqrt(x**2 + y**2 + z**2) indeed holds. Then, in the converged solution the orbital moment deviates from M. Could it be that something is wrong in the code? > > For those angles, I also get 0.927 for SPI005 and -0.06356 for ORB005. > If THETA and PHI in case.outputdm are slightly different, then both > calculations could work out. > > Kind Regards > > On 6/29/2012 7:36 AM, Kateryna Foyevtsova wrote: >> Dear Gavin, >> >> that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075 >> when I insert my x, y and z into this equation! >> >> >From case.outsymso: >> >> THETA, PHI 1.57079632679490 0.955316618124509 >> >> and using your formula I get 0.927. >> >> Bests >> >> On 29/06/12 14:49, Gavin Abo wrote: >>> That should be because the equation is not sqrt(x**2 + y**2 + z**2). >>> >>> The equation that it seems to use is >>> sin(theta)*(cos(phi)*x+sin(phi)*y)+cos(theta)*z for both ORBxxx and >>> SPIxxx. >>> >>> So, sin(theta)*(cos(phi)*0.46560+sin(phi)*0.80642)+cos(theta)*0.53749 = >>> 1.075 (projection on the M axis). >>> >>> What are the values of phi and theta? I believe they are given in >>> case.outputdm(up/dn). Hopefully the values satisfy the equation, else >>> I >>> must have overlooked something. >>> >>> On 6/29/2012 1:54 AM, Kateryna Foyevtsova wrote: >>>> Dear Gavin, >>>> >>>> thanks a lot for your detailed answer and the very useful links! >>>> >>>> If ORBxxx and SPIxxx are in CCS, how to explain the fact that for, eg, >>>> SPI005 in the first iteration >>>> >>>> sqrt(0.46560**2 + 0.80642**2 + 0.53749**2) = 1.075 >>>> >>>> ie, exactly the projection on the M axis. I would not expect that if >>>> 0.46560, 0.80642 and 0.53749 were projections on the non-orthogonal >>>> axes. That is for me the hardest thing to understand. >>>> >>>> Best regards, >>>> Kateryna >>>> >>>> >>>> On 29/06/12 04:49, Gavin Abo wrote: >>>>> 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 >>>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >