On 04/02/2013 01:50 AM, Yue-Wen Fang wrote: > Dear all, > > starting_magnetization is used to build the starting guess for the > input charge density so as to break the symmetry, but does it have > something to do with the magnetism of an atom?
Starting with a reasonable guess of the ground state can make convergence faster. Please notice that starting_magnetization is assigned by atomic type, not by atom. > Whether will it influence the final magnetism of a system? Normally not (except for the trivial spin up/spin down inversion) but in some pathological case two distinct non-degenerate solutions could exist and be separated enough that the initial guess can matter. > > Thank you! > Best regards! you're welcome -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
