In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic 
moments but they are randomly oriented. This arises when the thermal energy is 
sufficient to overcome the spin-spin coupling. I would expect a calculation on 
Gd at 0K to give you a ferromagnetic state with very small spin-spin coupling. 
You can check the coupling by a run with one spin reversed.

I am not convinced you can model a paramagnetic state with a DFT calculation 
and zero moments is not a good model. Your second example reads as though it is 
reporting experimental results on the magnetisation and does not seem to 
provide a model for calculations.

I would also agree with Prof. Blaha about the factors influencing efg. 
Interatomic distance is very important in calculating this.

Elaine A. Moore
The Open University

From: Wien <> on behalf of Abderrahmane 
Reggad <>
Sent: 26 November 2016 21:30
Subject: 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 GĂ©nie Physique
Université Ibn Khaldoun - Tiaret

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