Dear Dr. Tran, In the recent past, I did some calculations using YS-PBE0 for MgO and results were well reproduced (wien2k Exercise).
I just read your paper (J. Phys.: Condens. Matter 25 (2013)) and get to know that we can control the mixing parameter using various ways. 1) Standard value (0.025) 2) By fitting (alpa_opt) 3) alpa_opt (V=V_exp) *I have queries for option 2 and 3 alpa:* 2) If I am not wrong (after having a detailed search), the value of dielectric constant used to get alpa_opt is the value of dielectric constant from Rel(epsilon) at energy 0.013610 eV, right? 3) How to get alpa_opt at V-V_exp? *My next query is:* It is reported in the Wien2k exercise that to do YS-PBE0 calculations we need to do a simple PBE scf. So if we really need to perform PBE calculations before going to YS-PBE0, I am wondering how to use YS-PBE0 to optimize the lattice parameters and to get structural properties? Could you please advice me on my concerns? * in above text "_" means an underscore. regards
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