Thanks a lot to all of you (Fabien Tran, Peter Blaha and Laurence Marks) for
your advice.
Best regards,
Lorenzo
- Mail original -
De: "Laurence Marks"
À: "A Mailing list for WIEN2k users"
Envoyé: Samedi 12 Juin 2021 16:08:24
Objet: Re: [Wien] Correlation energy
t; Eldau(up) - 0.5Edc(up) + Eldau(down) - 0.5Edc(down)
> > where Eldau and Edc are printed in case.outputorbup/dn. Edc is the same
> for both spins because it is the sum of both spins.
> >
> >
> >
> > From: Wien on behalf
ense to run a spin-polarized calculation
with nldau=2 and if yes how can I do that properly?
Thanks again,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 22:44:10
Objet: Re: [Wien] Correlation energ
t properly?
Thanks again,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 22:44:10
Objet: Re: [Wien] Correlation energy in DFT+U
Hi,
Your value (U/2)Tr[n_(m,sigma)(1-n_(m,sigma)] = 0.0546 Ry for sig
,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 22:44:10
Objet: Re: [Wien] Correlation energy in DFT+U
Hi,
Your value (U/2)Tr[n_(m,sigma)(1-n_(m,sigma)] = 0.0546 Ry for sigma=up is
correct.
I could s
,sigma)(1-n_(m,sigma)] .
It is not possible to have at the same time a sum over m and a trace.
From: Wien on behalf of Lorenzo
Mariano
Sent: Friday, June 11, 2021 4:09 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Correlation energy in DFT+U
)] .
It is not possible to have at the same time a sum over m and a trace.
From: Wien on behalf of Lorenzo
Mariano
Sent: Friday, June 11, 2021 4:09 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Correlation energy in DFT+U
Hi,
thanks a lot
not correspond to the reported E_corr =
2.71166 Ry. Is what I am saying correct or I missed something?
Best regards,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 13:45:06
Objet: Re: [Wien] Correlation
Hi,
In this paper
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.60.10763
there is Eq. (24), which should correspond to
Ecorr = Eldau - Edc/2.d0 - trdmv
in the file vldau.f in the directory SRC_orb. If this is right, then the
quantity that you want is
Eldau - Edc/2.d0 =
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