[Wien] Wannier functions

[Peter Blaha]

I would not recommend lapw7, as it supports only the old LAPW basis (no 
APW+lo). Furthermore I don't think it helps to get psi on some grid in real space.

I'd use a mixture of lapw2 and some parts of lapw0.

lapw2 has of course all the wavefucntions calculated (before it calculates the 
density) and all you need is to print out the Alm, Blm, Clm coefficients for 
the selected eigenvalues.

The overlap integral is then done inside the sphere "analytically" (or 
semi-analytically) using orthogonality constrains of radial wave functions and 
spherical harmonics.
In the interstitial you do it similar as in lapw0 by FFT and stepfunctions 
(like in rean0).



Ruben Weht schrieb:
> Dear Wien users and developers,
> 
> We want to explore the possibility to calculate the Wannier
> functions from a result obtained by Wien2k.
> To do that we need to evaluate the overlap matrices between
> two Kohn-Sham eigenvalues at different k points.
> We wonder if anybody has already implemented or studied
> this possibility.
> 
> In case not, we have in mind to do it using the methodology
> implemented in lapw7, to calculate the wave functions,
> and then to evaluate those overlap matrices. 
> Do you think it is feasible?.
> 
> Thanking you in advance for your help,
> 
>           Ruben
> 
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> Wien at zeus.theochem.tuwien.ac.at
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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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