Dear All, Pwscf has a very nice feature that can set initial magnetism of a certain kind of atom by starting_magnetization. It is working very well for me. But I would like to know more about how this is really working in cp code, during magnetization optimization calculations. It is too much for me to read the code to get the answer. So I would like to give a guess of basic idea of this process.
When we start a calculation with initial atomic wave functions. Pwscf code can give atomic occupations of spin up and down whose ratio satisfy the value of starting_magnetization. During the calculation, pwscf can adjust the occupation number after each diagonal step according to orbitals energies because pwscf goes with a bunch of empty states. Then there can be "electron flow" between spin up and down. Basically, that's I guess how pwscf does magnetization optimization. Can you tell me what is the actual process pwscf goes though in this kind of magnetization optimizations? Any comments are very welcome. Thank you in advance. Best Wishes -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544