For Example. we have supercell of 2*2*2 ZnO (wurtzite structure), containing 32 atoms, 16 atoms are Zn and 16 atoms are O. Now two Zn atoms are replaced by Mn atoms in the supercell. How we set input files for AFM coupling and FM coupling calculations. what are important flags for FM and AFM.
Foyevtsova, K., Krogel, J. T., Kim, J., Kent, P. R. C., Dagotto, E., & Reboredo, F. A. (2014). Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: The benchmarking case of Ca 2 CuO 3. Physical Review X, 4(3), 031003.
For spin-polarized calculations, you set nspin = 2 in the &SYSTEM namelist.
Initial configuration of the magnetic structure is set by the keyword starting_magnetization(i) where i is the atomic type number.
For antiferromagnetic calculations, it is necessary to split the respective element into two atomic types, e.g. Mn+ and Mn- with starting_magnetization(1) = 0.5 and starting_magnetization(2) = -0.5.
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