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How to calculate <Sx>, <Sy> and <Sz> with Open-Mx Date: 2012/09/19 20:45 Name: Jos&#233; Eduardo Padilha   <padilha@if.usp.br> Dear Dr. T. Ozaki and all users. I need to calculate the expectation values of the spin <Sx>, <Sy> and <Sz> in a non-collinear calculation with spin orbit coupling, to obtain a spin-texture. To do this I'm trying to use the LCAO coefficients provided on the output file of open-mx. Whit the LCAO coefficients I have to construct the Spinor |Psi> wave function and calculate <Sx> = <Psi|sigmax|Psi> (where sigmax is the Pauli matrix). I am not so right if I will do the correct thing using directly the LCAO coefficients on the output file, because they are writen on a real spherical harmonics basis. Can anyone help me on how to construct the Spinor wave function |Psi> and what basis transformation I have to do to obtain the corrects LCAO coefficients to do my calculation? Best regards. Padilha

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Re: How to calculate <Sx>, <Sy> and <Sz> with Open-Mx ( No.1 ) Date: 2012/09/23 18:33 Name: T.Ozaki Hi, <Sx>, <Sy> and <Sz> can be calculated in a similar way just like Eqs.(142)-(144) given in http://www.openmx-square.org/tech_notes/tech2-1_0.pdf If <Sx>, <Sy> and <Sz> projected on atom are constructed by LCAO coefficients and overlap matrix, while <Sx>, <Sy> and <Sz> as spatial function can be constructed by LCAO coefficients and values of basis functions on grid point. Regards, TO

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