hi,
I am calculating an intersitial H in a bcc metal with a metal vacancy for different spin solutions. For spin nonpolarized (ISPIN=1) case, the total energy is -635.670131, for spin polarized (ISPIN = 2) case, the total energy is -635.670164. When considering the case with NUPDOWN=1, the energy is -635.666081 (mag=0.9999). What can I say about these solutions? Is the magnetic solution equally favorable as the nonmagnetic solution since their energies are comparable? Could I say that the system "could" be magnetic?
Thank you.
spin solutions
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apple
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spin solutions
Last edited by apple on Sat Dec 03, 2011 2:35 am, edited 1 time in total.
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support_vasp
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Re: spin solutions
Hi,
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