Dear Dr. Tran, Can I use the -so option together with the mBJ functional?
In the UG, I see that (i) the -so option cannot be used together with -hf; (ii) the -so option seems to be ok together with -eece at the expense that -eece can be used only for spin-polarized calculations. Please correct me if I'm wrong. Thanks, Jianxin On 4/15/14 12:51 AM, "t...@theochem.tuwien.ac.at" <t...@theochem.tuwien.ac.at> wrote: >Hi, > >yes, 1.63 eV is the value that you should obtained with mBJ. This value is >in much better agreement with experiment than LDA or PBE, but you should >not expect perfect agreement with experiment. However, by varying >manually the value of c [Eq. (3) of PRL 102, 226401 (2009)] you can get >more or less any value of the band gap that you want (an increase of >c leads to an increase of the band gap). For this, you have >to specify yourself the values of alpha, beta and e in case.in0abp >(c=alpha and choose 0 and 1 for beta and e, respectively). >You can find some explanations at the very end of Sec. 4.5.9 in the user's >guide. > >F. Tran > >On Tue, 15 Apr 2014, sollebac wrote: > >> Dear wien2k users, >> Im trying to calculate the gap mBJ of GaAs as an example following the >> user-guide. Everything finished ok but the value that I got is 1.63 >>eV at Gamma, while the experimental value are ~1.52 (300K) and ~1.42 >>(0K). How can i >> get close value to experimental? i mean how can i converge the value >>(1.63) to get the best value close to experimental? the k-points are >>560 IBZ and is >> not-spin-polarized. >> thank in advance. >> Jose Luis >> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html