抄録
A special attention is paid to the dependence of magnetic state on the initial state in self-consistent solution of Kohn-Sham equation for low dimensional magnetic systems. Taking Fe3, Fe3Rh clusters, Nb(001) and Nb(110) monolayers as examples, the possible metastable states have been explored by using the discrete variational method (DVM) and self-consistent full-potential linear-augmented-plane-wave method (FLAPW), respectively. It is concluded that in the ab initio calculations if the self-consistent iterations do not start close enough to the real magnetic solution, the correct magnetic solution may not be found.
