[Pw_forum] RE : High spin & Low spin Magnetic calculation set up

[paresh rout]

Dear Cyrille,
Thanks for the reply.I have some confusion .Actually my system is
Ferrimagnetic in nature if I will fix the spin moment by the total
magnetization then the starting magnetization will be ignored in both the
atomic case (up and down spin).So here how can I specify the FiMHS state
and FiMLS state in the system. Would you please give me some Idea how to
set up FiMHS and FiMLS state with total magnetization.

Kind regards
Paresh


On Sat, Nov 30, 2013 at 6:22 PM, BARRETEAU Cyrille <cyrille.barreteau at cea.fr
> wrote:

>  Dear Paresh
>
> If your system presents 2 (meta)stable magnetic solutions the final scf
> solution usually depends on your initial starting magnetization. A good way
> to put in evidence the two Low and High spin configurations is to perform
> fix spin moment calculations. If two solutions really exist the curve E(M)
> should present two local minima. The minimum-minimorum corresponds to the
> most stable solution. However this E(M) curve is usually very sensitive to
> external parameters..
>
> Hope it Helps
> Cyrille
>
>
> -----------------------------------------------------------------------------------------------------------
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPCSI, Bat. 462
> 91191 Gif sur Yvette Cedex, FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> phone:    +33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
> fax :       +33 (0)1 69 08 84 46
> email:     cyrille.barreteau at cea.fr
> Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
>
> -----------------------------------------------------------------------------------------------------------
>      ------------------------------
> *De :* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
> de paresh rout [paresh.rout88 at gmail.com]
> *Date d'envoi :* samedi 30 novembre 2013 13:43
> *À :* PWSCF Forum
> *Objet :* [Pw_forum] High spin & Low spin Magnetic calculation set up
>
>   Dear all,
>            I am working on a magnetic compound I want to study its
> magnetic stability properties i.e whether this compound belongs to a
> High-Spin or a Low-Spin ground state .But I don't no how to set up a
> calculation for Low-spin as well as High-Spin magnetization.My compound is
> Ferrimagnetic having two magnetic ions.
>  Any help will be highly appreciated .
>
>  Kind Regards
> Paresh Chandra Rout
> Ph.d student
> Indian Institute of Science Education and Research
> Bhopal
>
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