[Wien] LSDA+U for triclinic system

[Hua Wu]

On Mon, 25 Oct 2004, Peter Blaha wrote:

> > 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 ?
>  
 
 I am sure. The QTLxxx values are almost the same (with the change being
less than 0.02) both in real and complex calculations. Small numerial 
change of each density matrix element appears, which, however, should not 
bring so large energy difference.

> > 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

I will provide the details as you need for the diagnosis.

thanks again -- Hua Wu

> --------------------------------------------------------------------------
> 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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