U_eff = U-J and J=0 (for
atom 14)
From: Wien on behalf of Ali
Baghizhadeh
Sent: Thursday, February 20, 2020 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
Dear Fabian
I did not use AFM option. I meant that my magnetic s
d J=0 (for
atom 14)
From: Wien on behalf of Ali
Baghizhadeh
Sent: Thursday, February 20, 2020 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
Dear Fabian
I did not use AFM option. I meant that my magnetic system is AF
i36>
From: Wien on behalf of Tran, Fabien
Sent: Thursday, February 20, 2020 5:08:33 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
You mentioned that you are doing AFM calculations, but case.inorb and
case.indmc do not corresp
AFM
NiO in this file:
$WIENROOT/SRC_templates/case.inorb
From: Wien on behalf of Ali
Baghizhadeh
Sent: Thursday, February 20, 2020 4:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
Dear Prof. Laurence
Thank you.
My
alf of Laurence
Marks
Sent: Thursday, February 20, 2020 4:58:23 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
How are you handling the Lu 4f? In general they will be wrong.
0.55 occupancy? Some supercell with O vacancies?
On Thu, Feb 20, 2020 at 9:37 AM Ali Baghi
t; Ali
>
>
>
> *From:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf
> Of *Laurence Marks
> *Sent:* Thursday, 20 February 2020 16:31
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Large band gap in LDA+U
>
>
>
> For LuFeO3 you
lf Of
Laurence Marks
Sent: Thursday, 20 February 2020 16:31
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).
Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a
guess.
On Thu, F
For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).
Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a
guess.
On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh
wrote:
> Dear Wien2k users
>
> I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using Wie
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with
PBE potential. To do so, I used spin polarized AFM calculation by breaking
symmetry of lattice to have opposite spin directions for Fe. Then after
convergence of scf, I did optimize atomic positions.
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