[Wien] lapwdm
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Mon Sep 15 12:33:08 CEST 2003
Dear Wien-users,
I have a problem interpreting the output of lapwdm. After a k-point parallel
calculation with spin-orbit coupling included, I run 'x
lapwdm -c -so -up -p' with '0 0' in the last line of case.indmc. In
case.scfdmup, I see -- among much other information -- the orbital moment of
the first atom in my case.struct:
:ORB001: ORBITAL MOMENT: 0.03087 0.02869 0.00000 PROJECTION ON M
0.04210
Now I change the last line of case.indmc to '1 3', in order to get only the
orbital moment written to case.scfdmup, and run lapwdm again. Surprisingly,
now it reads
:XOP001 2 0.00047 0.00000 0.00105 0.00152
In my understanding, these are two equivalent ways to obtain the orbital
moment in wien2k, so I didn't expect numbers that are so different as 0.0421
and 0.0015. Also, in all other cases I saw before, these two procedures do
yield identical numbers. Is this a bug, or do these two numbers maybe refer
to 2 different quantities, and not both to 'the' orbital moment ? Can
somebody comment?
While trying to find an answer, I found the following information that maybe
can be helpful. In case.outputdm_1up, I read for the first set of k-points
and for the first atom this sentence for '1 3' :
DENSITY MATRIX IN LOCAL COORD. SYSTEM of repre. atom
spin coordinate system according to case.inso
Apparantly, with '1 3' lapwdm takes into account information from case.inso,
while with '0 0' it maybe does not? This is my case.inso:
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
1. 1. 0. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
0 0 0 0 0 number of atoms for which SO is switch off;
atoms
All other cases that worked well, had two zero's in the direction of
magnetization, this case is the first I try with the moment not along one of
the main axes of case.struct. Maybe that is related to my problem?
Thanks,
Stefaan
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