Re: [Wien] mBJ with DFT-D3

2020-01-03 Thread djamel slamnia
"internal paramaters" I meant position of atoms in the unit cell.   From: Wien on behalf of djamel slamnia Sent: Wednesday, January 1, 2020 10:37 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ with DFT-D3 how to do optimize internal parameters, with DFT-D3 ?? thanks in

Re: [Wien] mBJ with DFT-D3

2020-01-02 Thread Tran, Fabien
g list for WIEN2k users Subject: Re: [Wien] mBJ with DFT-D3 how to do optimize internal parameters, with DFT-D3 ?? thanks in advance Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien a écrit : In principle yes, provided you use a proper functional for the exchange-correlation energy (e.g.,

Re: [Wien] mBJ with DFT-D3

2020-01-01 Thread djamel slamnia
how to do optimize internal parameters, with DFT-D3 ?? thanks in advance Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien a écrit : #yiv4644873207 #yiv4644873207 -- p {margin-top:0px;margin-bottom:0px;}#yiv4644873207 In principle yes, provided you use a proper functional for the

Re: [Wien] mBJ with DFT-D3

2019-12-31 Thread Tran, Fabien
In principle yes, provided you use a proper functional for the exchange-correlation energy (e.g., PBE). But, I don't think that it is necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only for electronic structure, while DFT-D3 is only for geometry. Instead, do first the