[Wien] Model Hamiltonian

[Peter Blaha]

I'm not sure about your question, but most likely you misinterpret our
"local orbitals".
These functions are an "auxiliary" basis set, used to describe either
some "core-like states" (like eg. 3s and 3p states of Ti), or to
enhance the accuracy of some valence states (E-linearization).

Our main basis functions are "augmented plane waves", i.e. they are labelled
by a K of a plane wave.

With our "local orbitals" alone, you will NOT get a complete bandstructure.

In any case, change in case.in1 to WFPRI (see UG). This will give you
a long list in case.output1 of the plane wave K-vector and its corresponding
coefficient. The local orbitals are appended at the end (labelled again with a K-vector,
so not easily detectable for an unexperienced person.

Hai-Ping Cheng schrieb:
> Dear Professor Blaha,
> 
> My group just started to look into WIEN2k (after obtaining the license 
> for nearly two year) for some
> specific applications. We want to construct a model Hamiltonian starting 
> with the wavefunctions that is expanded
> in local orbitals. The model H needs to reproduce band structure and to 
> construct Fermi surface. My question is
> is there an output file that contains coefficients? If not, what would 
> be your suggestion?
> 
> Regards,
> 
> 
> -----------------------------------------------------------
> 
> Professor Hai-Ping Cheng
> 
> Department of Physics and 
> 
> the Quantum Theory Project
> 
> Gainesville, FL 32611
> 
> Phone (352)-392-6256
> 
> Fax (352)-392-8722
> 
> email: cheng at qtp.ufl.edu <mailto:cheng at qtp.ufl.edu>
> 
> 
> 
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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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