[Wien] Discrepancy in the simulation of the paramagnetic state

[Peter Blaha]

You quote mo WRONGLY and INCOMPLETE.

I made this statement in connection with 4f systems and I don't think Ni 
has 4f electrons.

Am 26.11.2016 um 18:51 schrieb Abderrahmane Reggad:
> Dear Wien2k and Prof Blaha
>
> According to Prof Blaha
> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html )
> , in the paramagnetic state, the local magnetic moments still exists bur
> oriented in arbitrary directions. And according to this approach , there
> are infinite configurations for the paramagnetic state.
>
> On the hand, there are many articles where their authors simulate the
> paramagnetic state differently.
>
> Example 01:
>
> ... The paramagnetic states are also treated using spin-polarized
> calculation with *the magnetic moments of all Ni atoms equal to zero*.
>
> Example 02:
>
> Hexagonal NiS is a pamagnetic metal with high conductivity above the
> temperature Tt. At Tt, the system undergoes a first-order phase
> transition, where the resistivity abruptly increases and*magnetic
> moments appear at the Ni sites.*
>
> I need comments for this discrepancy from wien2k users and especially
> from Prof Blaha.
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
>
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