[Wien] x w2w in wien2wannier

[Elias Assmann]

Dear Fang,

I am taking this back on list because it might be of interest to others.

On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> *Another question:*
> I inspected the fitted band using 512 kpoints , the shape of it was same
> to the bands generated by wien2k-lapw, nevertheless the values between
> them had discrepancy, it looked that the fitted one's Fermi level was
> shifted and scaled by certain factor, what may cause this error? I
> looked up the manual, but didn't get answer by myself. The band
> structure created by the command "p ’case.spaghetti ene’ u ($4/0.53):5,
> ’case band.dat’ w l" was attached.

The image you attached ⟨http://i.imgur.com/dLbUo6V.jpg⟩ looks as if the
Wien2k bands are okay, but the Wannier bands are “compressed” by some
factor on the energy scale, rather than shifted as by a wrong Fermi
level.  (It is hard to tell by eye if that is the whole difference, but
at least they are much too narrow.)  I do not know how that would
happen.  Did you apply any post-processing?  Choose different units in
Wannier90?

Do your projections pass the other usual tests (spreads, H(R))?
Otherwise, they might just be wrong.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩