magnetic moment
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linglin
magnetic moment
I wanna calculate a system's magnetic moment. I set ISPIN=2, but didn' t set MAGMOM . And I wanna to see how the Hubbard U influence the magnetic moment when I using LDA+U method. But I got the same magnetic moment according to different U. So must I explicit the atom's magnetci moment before calculation to get a reliable result?
Last edited by linglin on Wed Oct 08, 2008 9:58 am, edited 1 time in total.
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admin
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magnetic moment
by default, the magnetic moments are set to 1 if not given explicitely.
VASP converges to the correct magnetic state, but you can eg. enforce a high-spin solution of your system by choosing large input magentic moments.
VASP converges to the correct magnetic state, but you can eg. enforce a high-spin solution of your system by choosing large input magentic moments.
Last edited by admin on Wed Oct 08, 2008 12:19 pm, edited 1 time in total.