[Wien] regarding mixing parameter in hybrid calculations

[Dr. K. C. Bhamu]

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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