[Wien] FW: Axes convention spin-orbit coupling monoclinic
Parker, David S.
parkerds at ornl.gov
Tue Oct 11 17:22:59 CEST 2016
A question regarding this:
What is the axes convention for the direction of magnetization
In a monoclinic case? I attach the case.inso, struct, and an excerpt
>From the scf file. For magnetization along 0 1 0, as in case.inso I would expect
The angle (M,x) to be 29.6, since that is the angle between x and y axes in
The struct file, but the value given at the bottom is 90, which seems strange - does anyone know?
Thanks in advance, David Parker
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 1 0 h,k,l (direction of magnetization)
0 number of atoms with RLO
0 0 number of atoms without SO, atomnumbers
CXZ LATTICE,NONEQUIV.ATOMS: 10 8 Cm
RELA
30.926707 16.155673 9.357451 90.000000 90.000000 29.596825
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ce1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 58.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.14420622 Y=0.14420622 Z=0.00000000
MULT= 1 ISPLIT= 8
Ce2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 58.
L
:KPT : NUMBER OF K-POINTS: 18
Potential not averaged when calculating dV/dr
90.0 90.0 angle (M,z), angle (M,x) deg
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