[Wien] fixed-spin-moment and normal spin-polarized calculations

[Peter Blaha]

> I checked following your suggestion, for the FSM calculation, the
> :CHA=117.229/112.000.
> and the :NEC01 =0.9965 (in the normal spin-polarization case, this value is
> 1.0002)
> 
> By now I have also finished another test using very high k-point
> mesh-containing 28 point in the IBZ for the 32-atom-cell.
> the :CHA=117.282/112.000 and the :NEC01=0.99636.
> Again, the converged mangetic moment is 5.2 mu_B, not the expected 4 mu_B! So
> it not likely due to the BZ integration ??
> In both calculations, I used tetrahedral mothod. I dont expect other mothods,
> such as Gauss and Temp help, right?

For sure it is the BZ integration !

If you request 4 uB, the :CHA values should be (exactly!) 116 and 112 for
spin-up/dn, respectively (if you have NE= 114*2=228 electrons).

Just try one iteration with GAUSS or TEMP and see if this cures the problem.
Is this a surface calculation ? Sometimes the tetrahedron method misbehaves
when there is only one kz value!

If nothing helps, send me a tar-file (struct,clmsum/up/dn,in*,klist) to
my private email.



                                      P.Blaha
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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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