This is Yun-Peng Wang from Central South University.
I am interested in constructing wannier functions corresponding to the S-p
orbitals. According to my chemistry intuition, the three p-like wannier
functions shall be along the S-Mo bonds. However, I cannot get wannier
functions like expected. In fact one of the orbital is always perpendicular to
the sheet, that is, along the z-axis of the unit cell. Even if I use the
symmetry adapted mode, I get the same result. So my question is, how can I get
wannier functions of S-p like with their directions along the S-Mo bonds?
Best,
Yun-Peng Wang
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