[Wannier] Wannier90 projection related few queries
anindya at iiita.ac.in
Thu Aug 23 13:59:53 CEST 2018
It is always a tough job to obtain correct wannier band structure which is
exactly similar with pw band structure.If wannierization is correct,one
should obtain correct band structure and band gap also.To the best of my
knowledge,convergence of band structure is mostly depend on the
projection.Now I would like to know;
1.If the initial projection of a material( suppose silicon with
projection=sp3) doesn't give the correct wannier band structure in such a
situation what should we do?
2.After relaxation, we can check the relaxed coordinate of the atoms of our
desired unit cell and we can also find the fractional relaxed coordinate
values of atoms.Can we directly apply these fractional coordinate values in
the card proj(1),proj(2) etc and can put the orbital along the coordinates?
Will it make the wannier band structure correct?
3.Is there any other method to compute the correct projection of materials?
Thanks and regards,
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