[Wien] LSDA+U for triclinic system

[Peter Blaha]

a) You should consider updating to WIEN2k_04. Many bugs have been fixed by now
and I'm not sure about your version.
b) What you describe could be explained by an "orbital ordering" phenomen.
It would require that the "complex" calc has the lower energy ? and when
you check partial charges of two atoms, which are identical with inversion,
could have the same spin moments, but different orbitals should be occupied
for these two sites.

>   recently i use WIEN2k_02 to perform LSDA+U calculations
> for a triclinic system, in which transition-metal atoms
> see a low point-group symmtry-- only identity and inversion.
> When i calculated various magnetic structures, the inversion
> symmetry is absent in some cases, so that complex calculations were done.
> In order to compare total energies, some magnetic strucutes,
> which can be in principle and have been calculated in a real mode,
> are intentionally treated with a lower symmetry and then calcualted
> in a complex mode.
> 
> Then the problem emerges: for the same strucure and using the same
> input (RKmax, k-points, U ...), the well-converged real and complex
> calculations give very different (being ~1 eV per transition-metal
> atom)total energies. But the spin moments are almost the same
> as they should be.
> 
> I would appreciate some idea... and thanks in advance -- Hua Wu
> 
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                                      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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