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<div>This is Yun-Peng Wang from Central South University.</div><div>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?</div><div>Best,</div><div>Yun-Peng Wang</div>
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