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 ⟨⟩ 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

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                   ⟨⟩
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