`Just to add one more point to this funny discussion, the term`

`"paramagnetic" is sometimes used in the DFT litterature in an improper way.`

`It could clearly lead to misunderstanding for researchers who do not`

`know so much on how magnetic properties could evolve with temperature`

`and applied magnetic field. When you see in a paper "paramagnetic state"`

`simulated using DFT ... it is NOT paramagnetic at all, it is simply a`

`trick which must be considered with care as previously mentionned by`

`Peter, Eliane and Martin.`

`If you want to simulate a paramagnetic state you need to include the`

`temperature effects, i.e. you should consider the spin dynamics and the`

`competition between magnetic exchange interactions and thermal`

`fluctuations. This could be done, at least, using Monte-Carlo`

`calculations based on an effective hamiltonian constructed on top of DFT`

`parameters (including magnetic exchange and anisotropy at least).`

Best Regards Xavier Le 27/11/2016 à 10:01, Fecher, Gerhard a écrit :

How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an antiferromagnetic state. Think ! This will answer your question, hopefully. 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 Abderrahmane Reggad [jazai...@gmail.com] Gesendet: Samstag, 26. November 2016 22:30 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Discrepancy in the simulation of the paramagnetic state Thank you Prof Blaha for your quick answer. The Ni atom is 3d transition metal . But my question is about the simulation of the paramagnetic state. There are many people that considere that the paramagnetic state is the non-spin polarierd one and the magnetic moment is zero, but you say no and the magnetic moments exist in arbitrary directions and my quoting is about that. I have given 2 examples for that discrepancy with your statement. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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