How to apply the method mBJ+U for the example of NiO

PROCEDURE: Calculation of electronic ang magnetic properties of NiO using ************** methods: PBE, mBJ, mbj+U 


Input files:
************
.machines for parallel calculation (optional)
NiO_mBJ_U.struct
NiO_mBJ_U.inorb
NiO_mBJ_U.indm
NiO_mBJ_U.indmc


PBE calculation:
****************

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> init_lapw  

kpoint=100 
-ask 
Ni1 ---> u
Ni2 ---> d
O   ---> n
spin-polarized calculatuin ? Y
antiferromagnetic calculation ? N

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> runsp_lapw -p

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :MMI001 *

NiO_mBJ_U_SO.scfm::MMI001: MAGNETIC MOMENT IN SPHERE   1    =    1.40871  ---> Magnetic moment= 1.408

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :GAP NiO_mBJ_U.scf

:GAP  :    0.0817 Ry =     1.111 eV   (provided you have a proper k-mesh) ---> GAP= 1.111 eV

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> save_lapw -d PBE


mBJ(PBE) calculation:
*********************

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> init_mbj_lapw

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> runsp_lapw -i 1 -NI

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> rm *.bro*

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> init_mbj_lapw

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> runsp_lapw -p -i 80

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :MMI001 *

NiO_mBJ_U_SO.scfm_vresp::MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.84637  ---> Magnetic moment = 0.84637

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :GAP NiO_mBJ_U.scf

:GAP  :    0.3156 Ry =     4.292 eV   (provided you have a proper k-mesh) ---> GAP = 4.292 eV

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> save_lapw -d NiO_mBJ


mbj(PBE)+U calculation:
***********************

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> runsp_lapw -p -orb

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :MMI001 *

NiO_mBJ_U_SO.scfm_vresp::MMI001: MAGNETIC MOMENT IN SPHERE   1    =    1.45730  ---> Magnetic moment = 1.45730

algerien1970@linux-1h0d:~/Bureau/NiO_mBJ_U> grep :GAP NiO_mBJ_U.scf

:GAP  :    0.4032 Ry =     5.484 eV   (provided you have a proper k-mesh)  ---> GAP = 5.484 eV

Good luck

Conclusion:
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To reproduce the experimental the suitable method is the mBJ.

Reference: http://www.openmx-square.org/workshop/meeting15/FJLab-Jippo_mBJ.pdf