How to calculate the band gap using the TB-mBJ method

We will do the calculation of the exercice 05 in the link below:

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf

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

MgO.struct  (To download the file you have to get an account in www.4shared.com)

Procedure:

Put the struct file in the working repertory

algerien1970@linux-1h0d:~/Bureau/MgO> init_lapw -b   ---> default values

algerien1970@linux-1h0d:~/Bureau/MgO> run_lapw -p  ---> you have to add .machines file in the working repertory

algerien1970@linux-1h0d:~/Bureau/MgO> grep :GAP MgO.scf  ---> Gap= 5.097 ev

algerien1970@linux-1h0d:~/Bureau/MgO> save_lapw -d pbe  ---> save calculation in a repertory

algerien1970@linux-1h0d:~/Bureau/MgO> init_mbj_lapw   ---> phase 1 of mbj initialization

algerien1970@linux-1h0d:~/Bureau/MgO> run_lapw -i 1 -NI  ---> necessary to provide MgO.vtesp needed for the mBJ potential.

algerien1970@linux-1h0d:~/Bureau/MgO> rm *.bro*  ---> to delete the broyd files

algerien1970@linux-1h0d:~/Bureau/MgO> init_mbj_lapw  ---> phase 2 of mbj initialization (use original mbj parameters )

algerien1970@linux-1h0d:~/Bureau/MgO> run_lapw -p -i 80 ---> mbj calculation needs more cycles than pbe calculation

algerien1970@linux-1h0d:~/Bureau/MgO> grep :GAP MgO.scf   ---->  Gap= 7.513 eV