The meaning of :SPIxxx is different for non-SO and SO calculations. For non-SO calculations, :SPIxxx is the number of d (or f) electrons of one spin multiplied by 1 or -1 (actually the sign is wrong for one of the spin).
For SO calculations, :SPIxxx is the difference between up and down of d (or f) electrons. :MMIxxx is the difference between up and down of all electrons inside the atomic sphere xxx. On Mon, 5 Sep 2011, butz1004 wrote: > Dear WIEN2k users, > > Can I ask you some questions about spin moment(:SPIxxx)? > I calculated for a material containing Rh atoms, and got the results of its > FM & AFM state. > > > The LDA+SOC+U magnetic results are below. > > FM ( 002: Rh ) > :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.36504 > :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.09114 PROJECTION ON M 0.09114 > :SPI002: SPIN MOMENT: 0.00000 0.00000 0.36391 PROJECTION ON M 0.36391 > > AFM ( 011: Rh up, 012: Rh dn ) > :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.00000 > :ORB011: ORBITAL MOMENT: 0.00000 0.00000 0.00002 PROJECTION ON M 0.00002 > :SPI011: SPIN MOMENT: 0.00000 0.00000 0.00001 PROJECTION ON M 0.00001 > :MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.00001 > :ORB012: ORBITAL MOMENT: 0.00000 0.00000 -0.00001 PROJECTION ON M -0.00001 > :SPI012: SPIN MOMENT: 0.00000 0.00000 0.00001 PROJECTION ON M 0.00001 > > > I have also the LDA+U resluts for the AFM calculation. > > AFM ( 011: Rh up, 012: Rh dn ) > :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.00000 > :ORB011: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 > :SPI011: SPIN MOMENT: 0.00000 0.00000 -3.16825 PROJECTION ON M -3.16825 > :MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00000 > :ORB012: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 > :SPI012: SPIN MOMENT: 0.00000 0.00000 -3.16826 PROJECTION ON M -3.16826 > > > In the LDA+SOC+U calculations, the values of MMIxxx and SPIxxx are very > similar. > However, LDA+U results give extremely different values. ( MMI011: 0.00000, > SPI011: -3.16825 ) > > > There are two questions I have: > > 1. The LDA+U calculated SPIxxx results are possible? > (The values of SPIxxx are too different from that of MMIxxx.) > (In spite of their opposite initial polarization and nonmagnetic outcomes, > both Rh atoms show negative spin moments.) > > 2. What is the exact meaning of SPIxxx(SPIN MOMENT)? > (I know that MMIxxx is the spin magnetic moment and ORBxxx is the orbital > moment, but SPIxxx is ...?) > > Thank you for reading this mail. > Any response in this regard will be very helpful for me. > > With best regards > > Kyohn > [PutAck.jsp?ack_args=c2VudF9maWxlPWJ1dHoxMDA0QGtvcmVhLmFjLmtyLy5TZW50LzEzMTUxNjEzODA3MTQuNDY1NTAua29yZWEmc2VuZF9kYXRlPTIwMTEwOTA1MDMz > NjIwJnN1YmplY3Q9U29tZSBxdWVzdGlvbnMgYWJvdXQgU1BJeHh4&to_email=wien at > zeus.theochem.tuwien.ac.at________________________________________ > _______________________________________________________________________________] >