[Wien] LSDA+U for triclinic system

[Peter Blaha]

> I checked also the scf file, which does not indicate a presence
> of some new ordering due to lowered symmetry in the complex calculations.

Are you sure ?
Did you compare the :QTLxxx lines or the case.dmatup/dn files ?
 
> Moreover, I don't think this large energy difference of about 1 eV per
> transition-metal atom (if it might be accepted ??) can be accounted 
> for by an orbital ordering if present. Rather there may be something 
> wrong in the WIEN2k complex calculations for a triclinic system ? 
> 
> Can you pls reconsider the above problem I reported,
> and looking forward to your reply. 

If your problem persists we need much more info than what we have so far.

                                      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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