Dear wien2k users, Could you guide me what is the correct way of calculating band structure for exact exchange/hybrid functionals? I've tried the following: 1. x lapw1 -band -up -orb and 2. x lapw1 -band -up
Of course, the results were completely different. Also, if the second variant is correct (it seems so) then when do I use the -orb switch for calculation of band structure. Only for LDA+U? -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com