Hi,
Do first a geometry optimization with a functional that is appropriate for that (PBE, PBEsol?, SCAN, ...). Then, do the mBJ calculation at the optimized geometry. ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of fatima DFT <fatimad...@gmail.com> Sent: Saturday, December 26, 2020 4:55 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] does dftd3 not work with mBJ Thank you Sir for a detailed explanation. First goal is to optimize the geometry and then band gap. I got your point. Thank you very much Fatima On Sat, Dec 26, 2020, 00:56 Tran, Fabien <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote: Hello, When mBJ is specified with XC_MBJ in case.in0, ?the total energy is calculated with LDA (grep for :POT in case.scf). There exist no dftd3 parameters for LDA. You have to specify another functional (e.g., PBE) for the energy in case.in0: EX_PBE EC_PBE VX_MBJ VC_LDA Besides, I see no interest in combining dftd3 and mBJ. mBJ is for the band gap, while dftd3 is for the geometry and cohesive energy. What is your goal? From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of fatima DFT <fatimad...@gmail.com<mailto:fatimad...@gmail.com>> Sent: Friday, December 25, 2020 1:11 PM To: A Mailing list for WIEN2k users Subject: [Wien] does dftd3 not work with mBJ Dear Wien2k Users Merry Christmas! Could someone please confirm that dftd3 does not support mBJ? I can run it with PBE but with mBJ it does not work. Thank you in advance Fatima _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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