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

[BARRETEAU Cyrille]

Dear Paresh

You should perform fixed spin moment (FSM) calculations for various values of the total magnetization and then plot the E(M) curve. If your system present two magnetic solutions it should reflect on the E(M) curve which will present two local minima...

You can also try to do standard scf calculation with various starting magnetization.. Probably small starting magnetizations will converge towards the LS state while for larger starting magnetization your scf iteration will end up in the HS state.


cyrille

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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 <mailto:cyrille.barreteau at cea.fr>
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________
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 : dimanche 1 décembre 2013 08:12
À : PWSCF Forum
Objet : Re: [Pw_forum] RE : High spin & Low spin Magnetic calculation set up

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<mailto: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 <mailto:cyrille.barreteau at cea.fr>
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
 -----------------------------------------------------------------------------------------------------------
________________________________
De : pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> [pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>] de la part de paresh rout [paresh.rout88 at gmail.com<mailto: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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