[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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