Re: [Wien] does dftd3 not work with mBJ

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 on behalf of fatima DFT Sent: Saturday, December 26, 2020 4:55 AM To: A Mailing

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 wrote: > Hello, > > When mBJ is specified with XC_MBJ in case.in0, ​the total energy is > calculated wit

Re: [Wien] does dftd3 not work with mBJ

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 inte

[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 http://zeus.theoche