Re: [Wien] Correlation energy in DFT+U

2021-06-15 Thread Lorenzo Mariano
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

Re: [Wien] Correlation energy in DFT+U

2021-06-12 Thread Laurence Marks
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

Re: [Wien] Correlation energy in DFT+U

2021-06-12 Thread Peter Blaha
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

Re: [Wien] Correlation energy in DFT+U

2021-06-12 Thread Tran, Fabien
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

Re: [Wien] Correlation energy in DFT+U

2021-06-12 Thread Lorenzo Mariano
, 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

Re: [Wien] Correlation energy in DFT+U

2021-06-11 Thread Tran, Fabien
,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

Re: [Wien] Correlation energy in DFT+U

2021-06-11 Thread Tran, Fabien
)] . 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

Re: [Wien] Correlation energy in DFT+U

2021-06-11 Thread Lorenzo Mariano
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

Re: [Wien] Correlation energy in DFT+U

2021-06-11 Thread Tran, Fabien
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 =