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

[Fecher, Gerhard]

In addition,
what size of the gap do you have, see e.g. in case.scf2

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 12. September 2017 16:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Total magnetic moment non-integer ??!

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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