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question on MLWF in Noncolinear calculation Date: 2011/05/06 00:30 Name: jchang   <wony65@gmail.com> Hi, I have a question on MLWF. In calculating MLWF, we assign a certain orbital as a projector. For example, in the wannier function example file of calculating MLWF for GaAs without spin-orbit coupling -> 'GaAs.dat' in work folder <Wannier.Initial.Projectors proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0 <Wannier.Initial.Projectors we assign one s orbital on every atom. If we do the same thing with spin-orbit coupling (Noncolinear calculation), in the file 'GaAs_NC.dat', <Wannier.Initial.Projectors proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0 Wannier.Initial.Projectors> we assign two s orbital on every atom. I guess that it is to consider spin-up orbital and spin-down orbital. Then, can we say which orbital(used as a projector) is spin-up or spin-down? In other words, among the calculated MLWF, can we say which one is spin-up or spin-down? Please give me some advices. Thanks jiwon

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Re: question on MLWF in Noncolinear calculation ( No.1 ) Date: 2011/05/21 00:36 Name: T.Ozaki Hi, In non-collinear calculations, one-particle wave functions are expressed by a linear combination of spin-up and spin down components, which makes simple assignment of wave functions to spin-up and spin-down difficult, while in the GaAs case the one-particle wave functions almost preserve the character. With this mind, when you give eight projectors by <Wannier.Initial.Projectors proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s -0.375 0.125 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 -0.375 0.125 0.0 0.0 1.0 1.0 0.0 0.0 proj-s 0.125 0.125 -0.375 0.0 0.0 1.0 1.0 0.0 0.0 Wannier.Initial.Projectors> this implies that you are trying to obtain eight WFs in the energy windows. So, roughly speaking, it is true that 4 of them are used for the "spin-up" and the others are for "spin-down". However, when you treat a system with a non-collinear magnetic structure, the above is not a proper statement anymore. Best regards, TO

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