[Wien] The calculated-error of the magnetic moment

[fecher]

Probably you did not use much k-points, then the integration will result in 
non-integer values. So don't worry about the 1.01 it is just 1.0 within the 
error of the integration.

Ciao Gerhard

Am Montag, 29. November 2004 10:37 schrieb ccmp at nju.edu.cn:
> Dear Dr. Stefaan Cottenier
>
> Thank you very much for your reply.
>
> I had done a calculation for a cuprate, which has 40 atoms in a unit cell.
>
> Since our result shows this cuprate is insulator, the spin magnetic moment
> MUST be an integer number of Bohr magnetons. However, our calculated spin
> magnetic moment in unit cell is 1.01 Bohr magnetons, not equal exactly to
> 1.00 Bohr magnetons.
>
> Do you think this small difference (smaller than one percent) is usual and
> acceptable?
>
> Best wish!
>
> Xiangang
>
> >> Who can tell me the usual and acceptable calculated-error of the
> >> magnetic
>
> moment in unit
>
> >> cell?
> >
> >Hard to say. From experience, I would say that plus or minus 0.1 mu_B (per
> >atom) is in most cases a reasonable deviation (for "normally behaving"
> >materials: no strong correlations or other 'special' properties). But that
> >does not guarantee that this deviation applies to your specific case...
> >
> >Stefaan
>
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