Re: [Wien] Correlation energy in DFT+U

= 8.38769-13.58842/2 = 1.59348 Ry where Eldau and Edc are also printed in case.outputorbup From: Wien on behalf of Lorenzo Mariano Sent: Friday, June 11, 2021 12:43 PM To: A Mailing list for WIEN2k users Subject: [Wien] Correlation energy in DFT+U Dear wien2k users, I am running some DFT+U calcula

Re: [Wien] Correlation energy in DFT+U

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 for the reference where the DFT+U implementation in the FLAPW framework is very well ex

Re: [Wien] Correlation energy in DFT+U

, > which probably savely can be left at 0.25. > > Of course, with LDA+U you have much more "flexibility" to reach the > result you like ... > > Regards > > Peter Blaha > > Am 12.06.2021 um 11:56 schrieb Lorenzo Mariano: > > Thanks a lot, now it is clear. &

[Wien] Correlation energy in DFT+U

Dear wien2k users, I am running some DFT+U calculation on NiO compound following instruction reported in this series of exercises: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf, execise 7. I would like to obtain the correlation energy