[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

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' :

 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:

 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;

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?


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