No, at the moment I do not have plans to implement that.
If I check their NiO-DOS, I'd claim it is still wrong, because from XES spectra the O-p states should be BELOW the Ni-d, which is not the case in DFT+U (+...)
On 03/24/2016 02:51 PM, Osama Yassin wrote:
​Dear Prof Blaha and wien2k users,, According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental band gap can be reproduced by using Extended DFT + /U/ + /V/ method with on-site and inter-site electronic interactions See http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055602/meta - To what extend this method compares to TBmBJ?. - If it is computationally less expensive will it to be considered in a new version of Wien2k?. Regards O A Yassin _______________________________________________ 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
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ 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