Hi elk users i am asking about the units for moments in elk INFO.OUT ? Thanks
Dear nancy,
the units of the charge moments in info.out is in electron charge
the units of the magnetic moments are in muB, as typical for DFT codes.
last the if you compute the expectation values of LS operators (tasks=15,16) remember the g-factor for getting the magnetic moment.
best regards Michael
Thanks Michael for your answer
Hello mfechner. Is the g factor calculated by the code or not ? If yes where can we get it ?
The g-factor is not calculated by the code direclty,
but you can compute L and S and hence we convert it into a gfactor
as M=muB(L+2S)=muBg*S
best michael
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Hi elk users
i am asking about the units for moments in elk INFO.OUT ?
Thanks
Dear nancy,
the units of the charge moments in info.out is in electron charge
the units of the magnetic moments are in muB, as typical for DFT codes.
last the if you compute the expectation values of LS operators (tasks=15,16) remember the g-factor for getting the magnetic moment.
best regards
Michael
Thanks Michael for your answer
Hello mfechner.
Is the g factor calculated by the code or not ?
If yes where can we get it ?
The g-factor is not calculated by the code direclty,
but you can compute L and S and hence we convert it into a gfactor
as M=muB(L+2S)=muBg*S
best
michael