hi,
I was running a job for a system with an odd number of electrons using spin nonpolarized and spin polarized methods. The energies for these two runs were very close (less than 10meV) and the spin polarized case yielded a magnetic moment of 0.25. So were did the last electron go (since I have odd no. of electrons to start with?) Can someone help me understand it please?
Thanks.
odd number of electrons
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apple
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odd number of electrons
Last edited by apple on Fri Oct 07, 2011 7:39 am, edited 1 time in total.
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boris
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odd number of electrons
Hi,
The magnetic moment is calculated inside the PAW sphere (a sphere of particular radius centered on the atom), so if your electrons are a bit delocalized (for instance if they participate in the bonding or if your material is metallic), then it's normal that the magnetic moment does not reflect the exact number of unpaired electrons.
Your electron is here but just not inside the PAW sphere.
<span class='smallblacktext'>[ Edited Fri Oct 07 2011, 08:14PM ]</span>
The magnetic moment is calculated inside the PAW sphere (a sphere of particular radius centered on the atom), so if your electrons are a bit delocalized (for instance if they participate in the bonding or if your material is metallic), then it's normal that the magnetic moment does not reflect the exact number of unpaired electrons.
Your electron is here but just not inside the PAW sphere.
<span class='smallblacktext'>[ Edited Fri Oct 07 2011, 08:14PM ]</span>
Last edited by boris on Fri Oct 07, 2011 8:13 pm, edited 1 time in total.
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apple
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odd number of electrons
Thank you for your explanation.
Last edited by apple on Wed Oct 12, 2011 1:04 am, edited 1 time in total.