Dear all, May I ask: is it correct to assume that the WIEN2k code will Optimizes the spin structure of a stucture/cell in ground state if, I choose spin-polarized calculation for the structure/cell from the beginning?
What I mean is: for a compound, I only suspecting that it is magnetic and I have to include spin-polarization in the calculation, but I don't know wheather it is ferromagnetic, perfect-antiferromagentic or canted antiferromagnetic or even a mixed state of the magnetic status, so I would just do a spin-polarized calculation (selecting all the atoms in the cell to be spin-up from the beginning), then the resulting converged spin state would be the loweset energy state of the compound? - if that is a yes then it i s basically the case that, Wien2k sort it out itself and practically it was an Optimized spin structure for the compound in the ground state? Thank you for your time. Kind regards, Qiwen ********************************************************** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **********************************************************
