[Wien] Total magnetic moment non-integer ??!

[Peter Blaha]

There was lots of discussions recently about magnetic moments on the list.

Most likely your calculation is not fully converged.

What is

grep :MMT *scf

Is it completely constant at the end ?

grep :DIS *scf

Continue with runsp with a better -cc value


On 09/12/2017 03:34 PM, mostefa djermouni wrote:
> Dear Peter BLAHA and Wien2k users,
>
> I have calculated a diluted magnetic semiconductor DMS, and l have found
> ferromagnetic semiconductor with a narrow gap at E_f; basically this
> situation give us an integer total magnetic moment (MMT), but in my
> case, I have found MMT=3.097 mB.
> Please explain me why this extra moment of 0.097 mB.
>
> Thank you in advance.
>
> -------------------------------------------------------
> Dr. Mostefa DJERMOUNI
> Laboratoire de Physique Computationnelle des Matériaux -LPCM-
> Université Djilali Liabès de Sidi Bel-Abbès 22000 Sidi Bel-Abbès, Algérie
> Tél: +213 795 626 105
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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