[Wien] Error in Vorb for f-orbitals

[Peter Blaha]

> I wish to do calculations for UN compound with LDA+U potential. After
> studying the UG and the relevant issues in the mailing list I did a
> calculations with SO which converged without problems. Afterwards I tried to
> apply OP option to the f- and d-orbitals of Uranium, but unsuccessfully (the
> result of this "experiment" was error). Form the mailing list I understood
> that it is impossible to apply OP option for both states. However I don't
> understand if it is a technical or a physical reason for that. 

"Both" ! It is not programmed that way, but it is also "unphysical", since
the OP (or LDA+U) should be applied for localized electrons only, thus only
to f-states in your case.

> When I apply OP option only for d-orbitals, the SCF calculations work fine.
> But when I change d-orbitals to f-orbitals in both case.inorb and case.indm
> files the SCF calculations stop with the following error:
> 
> start   (Thu Sep  8 13:31:01 IDT 2005) with lapw0 (30/40 to go)
> 
>     cycle 1     (Thu Sep  8 13:31:01 IDT 2005)  (30/40 to go)
> >   lapw0       (13:31:01) 3.152u 0.039s 0:03.25 97.8%  0+0k 0+0io 0pf+0w
> >   orb -up     (13:31:04) 0.005u 0.008s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
> >   stop error
> 
> I removed .dmat files from the SCF and the output files before starting with
> the calculations for f-states.

No, you did NOT remove all dmat* files!
There is a check whether dmatup exists and it will jump over orb and
go directly to lapw1.


                                      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/
--------------------------------------------------------------------------