Jianxin, indeed, I have done many non-spin-polarized calculations with mBJ and so. Best, David
On 4/15/14 11:04 AM, "Zhu, Jianxin" <jx...@lanl.gov> wrote: >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 _______________________________________________ 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