"groupby" choose "orbital" or "spin" in nonlinear calculations ?

[congh-m]

When we run wann2J.py in nonlinear calculations, is there any difference if the "groupby" option is set to "orbital" or "spin"? How do we decide which one to choose?

[mailhexu]

Hi, Yes this makes a huge difference. The "groupby" option specifies the order of the Wannier functions, which depends on the DFT code (and sometimes the version of the DFT code too). In principle, this should be documented. You can also get some hint from the Wannier center and spread to guess the order. You can find the description of the option at: https://tb2j.readthedocs.io/en/latest/src/wannier.html?highlight=groupby#noncollinear-calculation For calculations with non-collinear spin, the –spinor option should be used. It is also necessary to specify whether in the Hamiltonian the order of the basis, either group by spin (orb1_up, orb2_up, … orb1_down, orb2_down, …) or by orbital (orb1_up, orb1_down, orb2_up, orb2_down,…), with the –groupby option (either spin or orbital). Best wishes, HeXu

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