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 <[email protected]> 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 <[email protected]> on behalf of fatima > DFT <[email protected]> > 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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