[Wien] How to know if the M+2 has a high spin from calculation?

[Fecher, Gerhard]

Hallo Abderrahmane,
you find the occupation of the states (INSIDE THE SPERES !) in the case.scf2up/dn files.
See the lines with e.g.:
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE
:PCS002: PARTIAL CHARGES SPHERE = 2  .........
:QTL002: ........
the content should be selfexplaining.

Take care, you are talking about a model, not about reality.
Therefore, do not wonder if you do not find integer occupations that you might expect from your chemical model.

You assume that only a certain, integer (!) number of d electrons contribute to the problem (here magnetization) 
but why should this be the absolute and only truth in a solid ?
Just as an example: Why has bcc Fe a magnetic moment of about 2.2 muB and not exactly 0, 2, or 4 ?


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 pieper [pieper at ifp.tuwien.ac.at]
Gesendet: Montag, 28. August 2017 11:10
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to know if the M+2 has a high spin from calculation?

No, Wien2k probably won't 'determine alone which spin state is
energetically more stable'.

States with different spin configurations (PM, FM, AF, ...) frequently
have small differences in total energy but large differences in their
electronic configuration. Due to this the scf cycle tends to converge in
local minima associated with the starting configuration. Thats why you
should set different spin configurations in lstart and see where the scf
cycle leads you. The solution with lowest total energy is what you seek.

For your low/high spin configuration this might be enough. There are
more complicated cases where you may have to guide the scf to the
correct symmetry by populating the density matrices accordingly - this
has been discussed in the mailing list a lot - see also option -orbc in
the UG.

Good luck

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 27.08.2017 13:06, schrieb Abderrahmane Reggad:
> Hello again
>
> I have found in the literature that the spin state configuration is
> like the magnetic configuration. So we have to make 2 calculations:
> one for the high spin configuration and another one for the low spin
> configuration and we look after for the configuration more
> energetically stable.
>
> I want to know if the things are so in the wien2k code or it behaves
> differently and can determine alone which spin state is the more
> energetically stable.
>
> Best regards
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