[Wien] La f-local orbital energy effects on spin polarized calculation

[Peter Blaha]

> I guess I misinterpreted the info at the UG ("LAPW1" section, "Input"
> subsection, almost at the end of that subsection where it is explained
> the "Line 4"), you are totally correct, it is only needed when I'm
> interested at unoccupied states.
> However, including a proper LO ("l"-line twice) at the La-4f (in order
> to avoid linearization errors or try to reduce it) should not affect
> in any drastic way the total energy, right? I would like to know how
> may I choose the two energies for this LO?, should I pick the same
> value for both?

No, you must pick two energies which differ by at least 0.5-1.0 Ry

> Basically what I tried to perform with this scheme was the description
> of the La-atom in the system without f-states, as discussed before in

But then do not wonder that calculations with/without 4f states yield different
results. "Removing" the 4f states is a "brutal" approximation. If you do not trust
the GGA description of La 4f states, the cleaner solution is to use LDA+U
for these states, which will shift them a bit higher in energy. (use -orb, not -orbc)

> this mailing list:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012264.html
> ECHO{
> Peter Blaha pblaha at theochem.tuwien.ac.at
> Tue Mar 3 14:54:33 CET 2009
> 
>     * Previous message: [Wien] La atom
>     * Next message: [Wien] La atom
>     * Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
> 
> Just put the 4f energy parameter to a "large" value (eg. +2.0). This "removes"
> the (true) 4f states from the basis.
> 
> Laurence Marks schrieb:
>> Does anyone know the trick to calculate a La atom in PBE without
>> f-states? The only thing I can think of is to try and setup an orbital
>> potential for the f's and use -orbc to suppress them.
>>

-- 

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