[Wien] Problem with Spin Moment in lapwdmc

[Torsten Andersen]

Dear Wien users & developers,

I have recently done some calculations on magnetic surfaces. Within the 
SCF I get spin moments of a surface Fe atom (:MMI) of about 2.56 Bohr 
magnetons. Then I run lapwdmc, and get (:SPI) 0.00156 (sum of :SPI001 
for L=0,1,2,3). My case.indmc looks like this:

<---- begin
-10.0
2
1 7 0 1 2 3 4 5 6
2 7 0 1 2 3 4 5 6
0 0
<---- end

I may, of course, just be doing something wrong. I have run lapw1 
(up/dn), lapwso, and lapw2 (up/dn) before running lapwdmc, and I think I 
have asked lapwdmc to consider the first two atoms, and the 7 different 
L's that appear in case.in2c. The energy (-10.0) is consistent with 
case.in1c and case.inso. In addition to the problem above, I only get 
results for L=0,1,2,3... which might be ok, since it is s,p,d,f, right?

I have upgraded to latest version (Wien2k_06.3), but it makes no 
difference, and the fact that :MMI and :SPI are not identical does not 
depend on the direction of magnetization in case.inso.

The calculation has converged with respect to the magnetic anisotropy 
energies (which puts quite high demands on the convergence), so I rule 
out convergence problems as a source.

For the second atom, I get :SPI002=-1.99 and :MMI002=-0.135, so the 
directions of :SPI seem to match, but not the size.

Any suggestions?

Best regards,
Torsten Andersen.

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/