On Thursday, November 17, 2016 12:47:16 AM CET ashkan shekaari wrote: > Dear experts, > > Is starting magnetization necessary to have a full spin-orbit coupling? > > What value should it take on?
I'm not 100% sure, normally you need a starting_magnetization to break the initial time reversal symmetry and allow the system to polarize, however if I'm not wrong, this is breaking of symmetry is always present when using full- relativistic pseudopotentials with spin orbit coupling (are you?) Anyway, it is just a starting value and the system *should* converge to the the same ground state regardless of the choice. Just set it to some small numbe, i.e. 0.01 and have a try. Not that starting_magnetization is defined per atomic *species* not per atom, and it goes from 0 (atom is non-magnetic) to 1 (the atom is as polarized as possible in its isolated atom configuration). I try to clarify with an example. Let's say you have an Oxygen atom, with valence configuration 2s2 2p4. If you set starting_magnetization=0, then the 2 2s electrons will be one spin up and one spin down, the 4 2p electrons will be 2 spin up and 2 spin down, total=0. If you set starting_magnetization=1, then the 2s electrons will still be one up and one down, because there is no other way to do it, but the 2p electrons will be 3 spin up and 1 spin down, for a total magnetic moment of 2 Bohr magnetons hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
