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

[BARRETEAU Cyrille]

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

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Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE
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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 : 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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