High A. Reggad,

`substitute V for Cr in Prof. Fecher's questions, otherwise I am with`

`him.`

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`In case you refer by 'almost zero' to the 0.05 mu_B I seem to recall`

`from your original question, and now wonder about some fundamental`

`discrepancy between the supposed experimental Pauli paramagnetism and`

`your supposed antiferromagnetism: Take a VERY close look at both,`

`experiment AND calculations.`

`It is not trivial to experimentally distinguish a PM from an AF with`

`such a small moment, especially if you have no idea that there is a Tc,`

`let alone where it is. The, say T-dependant SQUID, measurement could`

`start already in the AF state if Tc is above RT and never realize the`

`state is already AF. Or maybe Tc is below the lowest T the experimental`

`set-up could reach?`

`It is equally not trivial to establish an AF ground state with that`

`precision from DFT. Did you consider MMI of V as convergence criterium?`

`Did you check convergence to that precision with respect to RKMAX,`

`k-mesh, ... ? Did you keep the k-mesh (symmetries) between your`

`calculations of the PM and the AF? Did you force the AF structure in`

`your calculation? Did you try what happens if you don't impose it? Are`

`you shure about your structural data? Did you do structural relaxation?`

`Does structural relaxation influence your result of a magnetic ground`

`state? What about the influence of the xc-potential? Did you do eece`

`with LSDA or with PBE-GGA or with ...?`

`And what about other physical properties? Maybe most important, is the`

`stuff metallic/insulating in experiment/calculations?`

`In case your question is about this horrible violation of Hund's rules,`

`I repeat my former suggestion: Take a close look at the assumptions`

`these rules rely on. And never forget that any law and rule of physics`

`is valid only within some domain more or less clearly defined by such`

`assumptions.`

--- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 05.09.2017 07:45, schrieb Fecher, Gerhard:

About what moment are you talking, the total magnetic moment or the magnetic moment of the Cr atoms ? Did you start your EECE calculation from a regular GGA calculation that had no magnetic moments at the Cr ? 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: Dienstag, 5. September 2017 00:29 An: wien@zeus.theochem.tuwien.ac.atBetreff: Re: [Wien] About the magnetic moment of vanadium in vanadiumsulphideThanks martin Experimentally they found that the vanadium sulphide is a pauli paramagnetic but I have found it to be antiferromagnetic like other transition metal sulphides but the magnetic moment value equals almost zero despite the fact that vanadium has 3 inpaired electrons. Best regards _______________________________________________ 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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