[Wien] The calculated-error of the magnetic moment

[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