Re: [Wien] How to include the localized d orbitals in the atomic spheres?

[Abderrahmane Reggad]

Thank you Prof Cottenier for your answer

My question is made according to the following statement:

" The DFT+U and EECE are applied only inside atomic spheres "

What does it mean that and how to realize it ?

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
___
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

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

[Stefaan Cottenier]

No. And why would you want that? The sphere is an intermediair mathematical 
construct only. The basis functions cover the entire space, and describe the 3d 
anywhere, inside and outside the sphere.

Stefaan

Abderrahmane Reggad  schreef op 28 november 2016 18:04:13 
CET:
>Sorry for my question
>
>I realized that the energy cut off determine the valence and the core
>states.
>
>The question is now as follows:
>
>Wen we use the maximum values for the Rmt such a way the spheres become
>touched. Does that guarantee that the 3d electrons are all inside
>atomic
>spheres?
>
>Best regards
>
>-- 
>Mr: A.Reggad
>Laboratoire de Génie Physique
>Université Ibn Khaldoun - Tiaret
>Algerie
>
>
>
>
>___
>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

-- 
Sent from a tiny keyboard. Please excuse my brevity.___
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

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

[Abderrahmane Reggad]

Sorry for my question

I realized that the energy cut off determine the valence and the core
states.

The question is now as follows:

Wen we use the maximum values for the Rmt such a way the spheres become
touched. Does that guarantee that the 3d electrons are all inside atomic
spheres?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
___
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

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[E.A.Moore]

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 
diamagnetic or Pauli paramagnetic. As it is a metallic conductor, the latter is 
likely, so the non-magnetic form is the Pauli paramagnetic ground state. The 
spin up and spin down bands will acquire different energies if you apply a 
magnetic field.


The original query was concerned with Gd which has unpaired f electron spins 
and it is this type of system that becomes paramagnetic as you raise the 
temperature.


NiS which was also mentioned I assume contains Ni 2+ ions. In square planar 
environments these have no unpaired spins and so no magnetic moment and the 
compounds will be diamagnetic. In tetrahedral environments the ion has unpaired 
spins and so a magnetic moment. The change to no magnetic moment coincided with 
a first iorder phase transition so it is most likely linked to a change in  
structure and hence the local environment of Ni.


Elaine A. Moore


The Open University, UK




From: Wien  on behalf of Fecher, 
Gerhard 
Sent: 28 November 2016 07:33
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Discrepancy in the simulation of the paramagnetic state

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 be used to calculate the electronic structure of Pt, 
because it is paramagnetic (Pt, not Wien2k !).

I hope you agree that Pt is paramagnetic even at Zero temperature.
why do I need to include temperature effects to calculate the ground state of 
Pt (at 0 K, where else) ?
... and what should MtC calculations tell me about it ?

Remark 1:
Calculations may be  "spin polarized" (LSDA) or not (LDA) or they may be even 
more sophisticated "non-colinear spin polarized" or they may be for "disordred 
local moments"
or for "spin spirals", or ???,  just to name some.

Remark 2:
Materials may be diamagnetic, paramagnetic (Langevin, Pauli, van Vleck), 
ferromagnetic (localised moments, itinerant), ferrimagnetic (collinear, 
non-collinear), etc..

Therefore, I repeat my question:   How do you distinguish diamagnetic, 
paramagnetic, ferromagnetic, and ... states ?

The answer is for you, not for me.

I tried to calculate for Pt using Hohenberg Kohn DFT, but I could not find the 
functional, all I found was some approximation using wave functions.
Don't worry I will not ask a question about it ;-)

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 Xavier 
Rocquefelte [xavier.rocquefe...@univ-rennes1.fr]
Gesendet: Sonntag, 27. November 2016 12:46
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Discrepancy in the simulation of the paramagnetic state

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
and applied magnetic field. When you see in a paper "paramagnetic state"
simulated using DFT ... it is NOT paramagnetic at all, it is simply a
trick which must be considered with care as previously mentionned by
Peter, Eliane and Martin.

If you want to simulate a paramagnetic state you need to include the
temperature effects, i.e. you should consider the spin dynamics and the
competition between magnetic exchange interactions and thermal
fluctuations. This could be done, at least, using Monte-Carlo
calculations based on an effective hamiltonian constructed on top of DFT
parameters (including magnetic exchange and anisotropy at least).

Best Regards

Xavier




Le 27/11/2016 à 10:01, Fecher, Gerhard a écrit :
> How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an 
> antiferromagnetic state.
>
> Think !
>
> This will answer your question, hopefully.
>
> 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."
>
>