[Pw_forum] starting_magnetization and magnetization optimization in pwscf
jiachen at princeton.edu
Thu Apr 1 22:26:31 CEST 2010
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
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.
Dept of Chemistry
Princeton, NJ 08544
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