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
angle (M,z) and angle (M,x) deg are THETA and PHI, respectively.
Here is how the code calculates the Projection of M (for your crystal
system).
Your lattice constants a = b = c = 13.6697120 angstrom
Your crystal angles alpha = beta = gamma = 60 deg = 1.04719755119660 rad
M|| XMS1 = 1.000 XMS2
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
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
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!
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
For those angles, I also get
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
bleblebles-o calc. M|| 1.00 1.00 -1.00
P 15 2 P-
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
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