Hybrid-DFT calculation using YS-PBE0 method

From the exercise 05 : http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf

To do an hybrid-dft calculation using YS-PBE0 method for the example of MgO we proceed as follows:

To download the struct file of MgO click on the link below:

MgO.struct 

- Create a case directory and add the MgO.struct and the .machines files in it

- init_lapw -b   ---> pbe initialization   ---> using default values

- run_lapw -p   ---> pbe calculation

- save_lapw -d pbe   ---> save the pbe calculation

- grep :GAP MgO.scf  ---> Gap= 5.097 eV

- init_hf_lapw   ----> hybrid-dft initialization

* choose NBAND=12
* reduction = no
* k-mesh=4,4,4

- run_lapw -p -hf  ---> hybrid-dft calculation (this calculation needs more cycles )

- grep :GAP MgO.scf  ---> Gap = 6.377 eV