[Wannier] Wien2k2Wannier90

fatemeh.mirjani f_mirjani at ph.iut.ac.ir
Wed Sep 17 13:49:36 CEST 2008

Dear all ;

I have written an interface code between Wien2k & Wannier90. I tested my code for Silicon (4valance bands), but unfortunately the bandstructure of Wien2k2Wannier90 doesn't coincide to the bandstructure of PW2Wannier90.
The total shape of band-structure from Wien2k to Wannier90 matches with the shape of band-structure from PWscf to Wannier90, but it oscillates a lot! Generally speaking, at the kpoints with higu symmetry and the first and the end of bandstructure there is agreement with PWscf but in other points there are a lot of oscillations.
(the amount of spread in seedname.wout is very large and it cannot be improved by changing the centers and increasing the number of kpoints.) 

Please let me know if there is anyone that can guide me on this issue.


|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
+----------Physics Department, Isfahan University of Technology, Iran----------+

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