Thanls for the explanations anf the links but unfortunately I couldn't well
comunicate the message
Best regards
On Fri, 10 Apr 2020 at 17:48, Tran, Fabien wrote:
> https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371
>
>
https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.155108
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118
If EECE is not onsite hybrid functional then hybrid means hybridization
between exchange and correlation energy for localized states and doesn't
mean hybridization between Hartree-Fock and DFT energies for localized
states.
More question: What's the difference between the full hybrid and onsite
No.
As Fabien explained:
EECE is : exact exchange for correlated electrons; i.e. it is 100% HFx +
DFT-correlation (inside the spheres and for one l only).
onsite-HYBR: is hybrid DFT, like your second equation, but again only
inside the sphere and for one l only.
"full hybrids" is
EECE is onsite hybrid or not ?
Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and is
different from I know
What about these 2 equations
Exc (EECE) =EDFTxc+α(EHFx−EDFTxc)
Exc (HYBR) =EDFTxc+α(EHFx−EDFTx)
On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad
wrote:
> EECE
"onsite hybrid" means hybrid applied only inside chosen LAPW spheres (this is
HYBR).
EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW spheres?:
onsite-HF.
From: Wien on behalf of Abderrahmane
Reggad
Sent: Friday, April 10, 2020 3:03 PM
To: A
Hi
What do you mean by onsite hybrid functional ? and how to classify EECE and
HYBR methods ?
http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf
and what do you mean by HYBR ?
On Fri, 10 Apr 2020 at 14:05, Tran, Fabien wrote:
> Hi,
>
> The meaning of hybrid is always for
Hi,
The meaning of hybrid is always for hyb?ridization between the Hartree-Fock and
DFT exchanges. I don't think that hybrid has been used for hybridization
between exchange and correlation. At least not in the WIEN2k user's guide.
FT
From: Wien on behalf of
To wien2k developpers
In hybrid functionals introduced by Axel Becke and implemented within
wien2k code, the term hybrid has two different meanings and it makes
confusion.
The first meaning is that hybridization is between Hartree-Fock and DFT
theories to express the exchange-correlation energy.
I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in eV.
You could test many Ueff values and check how the magnetic moment evolves.
Here are papers which could help. In the first one they did LDA+U+SOC
with U = 0, 1 and 2 eV.
https://www.nature.com/articles/srep30309
Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground
state properly. But my query is related to the magnetic moment. Why it is
magnetic in GGA but non-magnetic in LDA for U values I have suggested.
शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte <
Thank you very much Gavin. That would be of course of great help to simulate
the real ground state of the material.
Bets regards
Ali
From: Wien on behalf of Gavin Abo
Sent: Thursday, April 9, 2020 7:25 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien]
One more comment, LDA+U (+SOC) will be better than everything in a DFT
level, because of iridium.
Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
I really recommend to look carefully at the litterature of this system.
Using mbj or hybrid will work but for what?
In addition, the states
No, because my query is not related to band gap corrections.
शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal
ने लिखा:
> You can use mbj and hybrid functional. It is straight forward to include
> spin-orbit in such calculations.
>
> Of course, DMFT will be the best solution. For that, you can
I really recommend to look carefully at the litterature of this system.
Using mbj or hybrid will work but for what?
In addition, the states at the Fermi to be properly described need
something you will not have in your functional.
Cheers
Xavier
Le 10/04/2020 à 12:00, Wasim Raja Mondal a
You can use mbj and hybrid functional. It is straight forward to include
spin-orbit in such calculations.
Of course, DMFT will be the best solution. For that, you can use packages
like TRIQS, Kerstn's full LDA+DMFT code is available in his website.
https://triqs.github.io/triqs/latest/
For such a system DFT is not sufficient. You must use DMFT.
In addition, you should include spin-orbit coupling.
It is thus a very difficult situation because DMFT+SOC is not trivial at
all.
Cheers
Xavier
Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit :
Dear All:
I am working on a
Dear All:
I am working on a strongly spin-orbital coupled d^5 system, SrIrO3
(orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4
eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing
a magnetic metal phase but with LDA it is showing complely non-magnetic
If you want that the z-axis points towards a neighboring atom,
typically, such a h,k,l for the z-axis is simply the "approximate"
difference vector between 2 atoms.
For x it is then a bit more difficult, because it should be another
"difference vector", but the h,k,l must be in addition
You mention non-collinear spins, some links that might be of interest
related to that:
http://susi.theochem.tuwien.ac.at/reg_user/ncm/
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07386.html
http://www.wien2k.at/events/ws2008/talks/Laskowski-SO-NCM.pdf
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