Be aware that Hund's rules do rest on certain assumptions about the relative strength of intra- and inter-atomic couplings. There are, after all, a lot of para- or diamagnetic materials around. Try to look that up. Is your Vanadium sulphide magnetically ordered from experiment?

In your case the 0.05 mu_B is probably an instance of the problems frequently encountered in strongly correlated systems: There are several states with very similar total energy, but with very different configurations of charges and spins. Search the mailing list for magnetic ordered states, or for orbital order.


The scf cycle of DFT will tend to stay near the configuration it started from. If you start from a standard non-magnetic configuration set by lstart it won't look at magnetically ordered states. Try to start the scf cycle from magnetic configurations - you can set them up in lstart - and compare the total energies. Be carefull to change only the magnetic starting configuration, NOT RMT's, RKMAX, K-mesh, crystal symmetry, whatever.

Note that the starting spin configurations you can set in lstart may well be not good enough. You may have to modify the density matrix of the problematic orbitals by hand and let the scf cycle dig itself in in that state by using the option -orbc. This also has been explained in posts in this mailing list before - perhaps most detailed by prof. Tran.

Good luck with your calculations

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universit├Ątsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 02.09.2017 12:24, schrieb Abderrahmane Reggad:
Dear wien2k users

I have calculated the magnetic moment of  vanadium sulphide in NiAs
structure using the EECE m├ęthod with alpha parameter equals to 0.05.

despite the fact that the number of inpariated electrons is equal to 3
I found that the magnetic moment of vanadium is equal to 0.05 MB which
is inconsistent with the prediction of Hund.

Best regards
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