My (and probably Xavier's) concern with Regaard's question was something
I have no problem whatsoever with you finding an approximation for Pt
using wave functions. After all, your ground state model has zero static
local moments, as has the Pt you want to model. ;-)
There is some confusion here about types of paramagnetism.
If the spin-polarised and non-spin polarised results are the same, it merely
means that the spin up and spin down bands are at equal energies. Pt has no
unpaired spins so no magnetic moment. It could from the calculation be
I hope you agree that Pt is paramagnetic
I did two calculations for Pt, one was spin polarized the other not.
The results are identical, no resulting magnetic moment (indeed, I started with
one in the spin polarized case), did I play a trick or did Wien2k play a trick ?
but may be Wien2k can not
Thank you All for your contributions to enrich the subject .
>From the beginning, I was convinced with the statement of prof Blaha, But
when you find in literature some work where they simulate the paramagnetic
state by the non-spin-polarized calculation this causes a troube.
On this base, I
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
How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an
This will answer your question, hopefully.
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have
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
My two cents concerning this problem:
What moments do you consider to be zero, Reggad? With Ni being a METAL I
would claim that the electron spin moment is the one to inspect.
Certainely you (or the authors you read) do not propose to set the
electron spin to zero?
Remember that DFT
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
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
Dear Wien2k and Prof Blaha
According to Prof Blaha (
, in the paramagnetic state, the local magnetic moments still exists bur
oriented in arbitrary directions. And according to this approach , there
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