thanks for every things i would like to use PBE0 on-site hybrid can you
explain it to me please step by step and i will be gratful
Le vendredi 22 novembre 2019 à 14:50:45 UTC+1, Xavier Rocquefelte
a écrit :
I am working on similar compounds but not with Mn.
I would recommend
I am working on similar compounds but not with Mn.
I would recommend to use PBE+U or PBE0 on-site hybrid.
In the first case (PBE+U) you must define an appropriate value for Ueff
of Mn-3d states.
In the second case, use alpha = 0.25 for only M-3d states.
It should be a not to bad
-
> *From:* Wien
> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel
> slamnia <mailto:djamel4...@yahoo.fr>
> *Sent:* Wednesday, November 20, 2019 2:41 PM
> *To:* A Mailing list for WIEN2k us
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of djamel
> slamnia mailto:djamel4...@yahoo.fr>>
<mailto:djamel4...@yahoo.fr <mailto:djamel4...@yahoo.f
rit :
>
>
> If you are trying to do an optimization of atom positions, then you can
> not do it with hybrid functional (-hf option) because the forces are not
> implemented for hybrid functionals.
>
>
>
> *From:* Wien
> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at&g
dnesday, November 20, 2019 2:41 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Beween non spin polarized and spin polarized
calculations
i'm using hf hybrid functional i tryed to do minimisation MSR1 but i
cant get convergence
what is the solution in your opinion ?? thank in adv
You either typed the command in wrong, or did something else wrong, the "-f
1" does not belong. In addition, "-NI" should not be used when you change
mode (e.g. GGA to HF). It may be that your calculation has converged, but
due to incorrect options you have told it to converge to "zero" energy
lf of djamel
slamnia <mailto:djamel4...@yahoo.fr>
*Sent:* Wednesday, November 20, 2019 2:41 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Beween non spin polarized and spin polarized
calculations
i'm using hf hybrid functional i tryed to do minimisation MSR1 but i
cant get
the forces are not
> implemented for hybrid functionals.
>
>
> --
> *From:* Wien
> on behalf of djamel slamnia
>
> *Sent:* Wednesday, November 20, 2019 2:41 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Beween non
for hybrid functionals.
From: Wien on behalf of djamel
slamnia
Sent: Wednesday, November 20, 2019 2:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations
i'm using hf hybrid functional i tryed to do minimisation
.
*From:* Wien on behalf of
djamel slamnia
*Sent:* Wednesday, November 20, 2019 2:41 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Beween non spin polarized and spin polarized
calculations
i'm using hf hybrid functional i tryed to do minimisation MSR1 but i
cant get
it with hybrid functional (-hf option) because the forces are not implemented
for hybrid functionals.
From: Wien on behalf of djamel
slamnia
Sent: Wednesday, November 20, 2019 2:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations
:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations
i'm using hf hybrid functional i tryed to do minimisation MSR1 but i cant get
convergence
what is the solution in your opinion ?? thank in advance
Le dimanche 17 novembre 2019
Without more information it is hard to say anything. Try MSEC3?
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Nov 20, 2019, 07:41 djamel slamnia wrote:
> i'm
i'm using hf hybrid functional i tryed to do minimisation MSR1 but i cant get
convergence what is the solution in your opinion ?? thank in advance
Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad
a écrit :
Thanks xavier for the interesting article and useful
Thanks xavier for the interesting article and useful information
My new question is : what's the relationship between the unpaired electrons
and the orbital contribution. I think that the unpaired electrons are
always related to the spin contribution.
Best regards
--
Dr. Abderrahmane Reggad
I recommend you the following article:
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.047201
Bulk gold is diamagnetic and it exhibits a tiny Pauli and Orbital
paramagnetic state.
Pauli paramagnetism is due to the non-zero density at the Fermi level
(metal) and the orbital
Since the ground state of the Au metal is non magnetic, does it mean that
the Au metal is diamagnetic or paramagnetic and why ?
--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
Thanks for the answers
The electronic structure of the Au is [Xe]4f145d106s1 and that of Au+ is [
Xe]4f145d10 . Does the fullness of the d orbitals which make the magnetic
moment of Au metal zero ? and what about the s electron in the 6 shell?
--
Dr. Abderrahmane Reggad
Engineering Physics
Au has an odd number of electrons, so it is NOT a paired system.
The Au atom is spinpolarized and fcc Au at some (probably very large)
lattice parameter will behave like a single Au atom.
Zn or Cd are paired electron systems.
On 11/8/19 2:12 PM, Abderrahmane Reggad wrote:
Can we get
] Beween non spin polarized and spin polarized calculations
Can we get the NM structure of fcc Fe which gives a zero moment when we use
spin polarized calculation? Is it the FSM procedure the good choice?
I have to mention that the fe metal is an unpaired electron system wheras the
Au metal
Can we get the NM structure of fcc Fe which gives a zero moment when we
use spin polarized calculation? Is it the FSM procedure the good choice?
I have to mention that the fe metal is an unpaired electron system wheras
the Au metal is a paired electron system. Can we get a ferromagnetic
Sorry for the error
What is the difference between the two cases: fcc Fe an fcc Au?
In the first case (fcc Fe), there is a ferromagnetic solution with
magnetic moment equal to 0.96 MB but it's higher in energy than NM
solution
and
in the second case ( fcc Au) the spin polarized calculation
Thanks Gerhard for the information
Best regards
--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
___
Wien mailing list
Thanks tran for your anwser
What is the difference between the two cases: fcc Fe an fcc Au?
In the first case, there is a ferromagnetic solution with magnetic moment
equal to 0.96 MB but it's higher in energy than NM solution and the second
solution the spin polarized calculation converges to a
Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [abde.reg...@gmail.com]
Gesendet: Freitag, 8. November 2019 10:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien]
] Beween non spin polarized and spin polarized calculations
Hello wien2k users
When we made calculation of the fcc Fe metal with gga functional we have found
that the non spin polarized calculation gives lower energy than the spin
polarized calculation.
1) What does that it mean?
2) Should we proceed
Hello wien2k users
When we made calculation of the fcc Fe metal with gga functional we have
found that the non spin polarized calculation gives lower energy than the
spin polarized calculation.
1) What does that it mean?
2) Should we proceed to other magnetic calculations ( AFM and FERRI ) to
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