Re: [Wien] Hubbard U and mBJ

: Re: [Wien] Hubbard U and mBJ Hi, these are papers on mBJ+U: http://dx.doi.org/10.1063/1.4798706 http://dx.doi.org/10.1063/1.4828864 Very often, the procedure is to adjust U until the desired results are obtained. F. Tran On Fri, 1 May 2015, delamora wrote: > > Sorry for this question,

Re: [Wien] Hubbard U and mBJ

Hi, these are papers on mBJ+U: http://dx.doi.org/10.1063/1.4798706 http://dx.doi.org/10.1063/1.4828864 Very often, the procedure is to adjust U until the desired results are obtained. F. Tran On Fri, 1 May 2015, delamora wrote: Sorry for this question, it has been answered before;

Re: [Wien] Hubbard U and mBJ

Sorry for this question, it has been answered before; - (2/22/2012) So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already shifts the f-states a bit. but I am still confused, in GW and DMFT calculations the H

[Wien] Hubbard U and mBJ

Dear P Blaha and F Tran, I would like to ask if with the modified Becke Johnson potential one should use the Hubbard U? Saludos Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien