[Wien] Problem with Spin Moment in lapwdmc

[Peter Blaha]

I don't think you can really use these l-list in case.indmc

try

-10.0
2
1 1 2
2 1 2
0 0 

x lapwdm -so -up


This should give you the moments due to the 3d electrons. You should also 
check the density matrix (diagonal parts. This should give the d-z2, d-... 
occupations (compare with scf2up/dn).

In principle you could repeat this for p or f electrons, but this is not 
relly usefull.



> 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/
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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