Re: [Wien] does dftd3 not work with mBJ

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 mailto:fabien.t...@tuwien.ac.at

Re: [Wien] does dftd3 not work with mBJ

t; gap, while dftd3 is for the geometry and cohesive energy. > What is your goal? > > > From: Wien on behalf of fatima > DFT > Sent: Friday, December 25, 2020 1:11 PM > To: A Mailing list for WIEN2k users > Subject: [Wien] does dftd3 not work with mBJ > > Dear Wien

Re: [Wien] does dftd3 not work with mBJ

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 on behalf of fatima DFT Sent: Friday, December 25, 2020 1:11 PM To: A Mailing list for WIEN2k users Subject: [Wien] does dftd3 not work with mBJ Dear

[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