[Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[fatima DFT]

Dear Wien2k Users,
Greetings!

I have done TB-mBJ calculation for a system.
I performed mbj+SO in two different ways and found inconsistency in the
total energy.

1.
done PBE scf
saved pbe scf
init_mbj_lapw
run_lapw -p -i 1 -so -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.00001 -cc 0.0001 -so  -i 400 -NI

Total ENE is -164802.17307670 Ry


2. Done pbe scf
saved pbe_scf
init_mbj_lapw
run_lapw -p -i 1  -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.00001 -cc 0.0001   -i 400 -NI

saved mbj scf
run_lapw -p -ec 0.00001 -cc 0.0001 -so   -i 400 -NI

Total energy is : -164801.40491264 Ry


The total energy difference between the two approaches is -.768 (Ry) ~10eV
which is too much.

Could someone please help me to understand why I am getting this
difference?
Which process is okay for mbj+SO calculation? or what is wrong in my
calculations?

Thanks in advance.

Sincerely
Fatima
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