Spinor Information

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KieranSong
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Spinor Information

#1 Post by KieranSong » Wed May 29, 2019 3:33 am

Dear All,

Can I ask a question about the spinor information? When interfaced with WANNIER90 code, the interface program in VASP code does not differentiate spin up and spin down electrons. Therefore, WANNIER90 code cannot compute the spin texture when interfaced with VASP code. This also means that it is impossible to set up the spin quantization axis in WANNIER90 when interfaced with VASP code. Is there any way to make the interface program in VASP code transfer the spin up and spin down information to WANNIER90 code?

I have another question, regarding the organization of the Hamiltonian matrix. My understanding of the Hamiltonian matrix with non-collinear case is written below.
atom1(orbital s, px, py, pz, dxz, ...)_spin up atom2(orbital s, px, py, pz, dxz, ...)_spin up ...| atom1(orbital s, px, py, pz, dxz, ...)_spin down atom2(orbital s, px, py, pz, dxz, ...)_spin down ...
... ... ...| ... ... ...
SPIN UP PART | SPIN DOWN PART

Is my understanding correct? If not, would anyone please tell me the correct organization of the Hamiltonian matrix?

Thank you very much in advance.

Kieran

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