[Wannier] symmetry adapted wannier function for MoS2

[dd]

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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dd
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