Dear All,
a trivial question. Nothing to win !
In the OSZICAR file, a keyword "mag" gives the so-called magnetization.
Is the difference between spin up and spin down ? I think so but a colleague of me...
The magnetic moment given in OUTCAR is given in mu B (Bohr magneton).
Could we related for a transition metal on a non-magnetic surface (graphite) this value to the number of unpaired electrons (given by "mag") using the simple formula :
magnetic moment = square (mag(mag +2)) ?
questions, questions, questions... comments ?
Thanks a lot.
G.
magnetization and magnetic moment.
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Gilles
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magnetization and magnetic moment.
Last edited by Gilles on Fri Nov 03, 2006 3:48 pm, edited 1 time in total.
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admin
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magnetization and magnetic moment.
the magnetic moments are calculated from the differences of spin up and spin down charge in VASP
Last edited by admin on Wed Nov 15, 2006 12:56 pm, edited 1 time in total.