On Mon, 2024-02-12 at 20:57 +0800, Laurence Marks wrote: > With an RMT for Tb of 2.43 the O2p will leak into the Tb sphere. I > used 2.02. You may want to use -ecut .995 or simioar rather than a > fixed energy.
Will try, thanks. > If your Ga & Tb positions are fixed then I guess -so might work in > MSR1a, I have never tried. > > N.B., I meant x-ray or neutron positions, the latter might be better > for the O. In my opinion you should not use peaks in spectra or band > gaps as these are excited state properties, and -eece is ground > state. That said, optimizing the hybrid fraction for positions gave > decent gaps for a few other cases as well. Never published as I have > no explanation. I fully agree that comparing band structure to optical spectra (and optical band gaps) is tricky (unless one can also do BSE). However on the contrary I have some good experience with XPS valence band measurements. For example I previously observed good agreement between position of some occupied defect states in the band gap as calculated with (full hybrid) DFT and observed by valence band XPS. Anyway, thanks again for all the suggestions, I'll also check if I can get good enough O positions from XRD to compare to the relaxed positions as dependent on the the hybrid fraction... Best regards Pavel _______________________________________________ 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