Noncollinear magnetic calculation Supercell and Original cell
Posted: Thu Sep 01, 2011 8:07 am
Dear VASP users, I have done a non-collinear magnetic structure calculation on the original cell and again on the Supercell of the compound. After calculation the density of states for the supercell is found to be few times larger than the DOS of original cell that is expected. But when I compare the magnetic structure that is not matching for original cell and supercell. The initial moments were same for both the original cel and the supercell. The magnitude of moments of the atoms are even same for both the original cell and supercell, but the direction of moments has been changed drastically for the original cell and supercell. Could anyone please tell me what may be the reason and how to solve. Thanks in advance.