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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[pbl...@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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