[Pw_forum] （无主题）

[Pang Rui]

Dear Nguyen Chuong
It puzzled me for quite a long time. But I have checked the relation of
the output constraint energy and the output magnetic moment, and
experienced several calculations with QE5.0.2. It seemed that that when the
starting magnetizations are interpreted as the target values of
magnetization moments in a constained calculation, they are in unit of Bohr
not Bohr/e. And their meaning is magnetic moment rather than magnetic
moment over charge. "Values range of starting_magnetization at -1 (all spin
down for the valence electrons of atom) to 1 (all spin-up)" is only true
when they are used to generate trial wave functions. You can check this by
run the inputfile. If I have misunderstandings, Please tell me.
-- 
PostDoc
Department of Physics, South University of Science and Technology of China