[Wien] QTL Projection f-7/2

[Peter Blaha]

At present (this constraint will be relaxed in the next version) any QTL-calculations
including SO must be done with a spin-polarized setup (even in a non-magnetic
case, you have to initialize "spin-polarized", but then can use "runsp_c -so ",
and     x qtl -up -so

Yes, you have to use -1 or 0 for QSPLIT. Look into the header of case.qtl or
case.qtltext, where it is indicated (there might be a slight inconsistency
in the present release?).

I suggest you do simple Hf first, where the semicore 4f states split and it should
be rather obvious what is 7/2 and ...

D.A. Tompsett schrieb:
> Dear All,
>         I am using the latest WIEN2k_08.2.
> 
> I am working on a 4f metallic system and am interested in using QTL to 
> investigate the occupation of the J=7/2 f-states. I would like to get the 
> charge projection of the J=7/2 states to be able to make some comment about 
> the valence of my system.
> 
>>From the documentation I can not see how to set the parameters in the 
> case.inq file for QTL. The UG refers to 'QTL - technical report', but I 
> have been unable to find it on the Wien2k site or the web.
> 
> I suspect that I will need QSPLIT=-1 or 0, but do not know how to refer to 
> the states in this basis.
> 
> Thank you for any help,
> David A. Tompsett
> Quantum Matter Group
> Cavendish Laboratory
> 
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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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