[Wien] Question about mbj

[Dr. K. C. Bhamu]

Dear Dr. Tran,

I tested two different approaches for mBJ+SO  mentioned at [1]
In the present case the ground state energy differed by an amount
0.00062938Ry and the band gap by a number 0.001eV which is as per the
difference in the :ENE.

I know this difference is negligible and can be ignored but could you
please make any comment on it, why this difference occurred?

I did the calculation in Wien2k_18.2, i5 machine with
composer_xe_2015.0.090 ifort and CC compiler.
The system is binary and no RLO.
pbe then mbj with -SO
TOTAL ENERGY IN Ry =       -43189.10920210
GAP =  0.006765 Ry =     0.092 eV

pbe followed by  mbj and then followed by scf with -SO
TOTAL ENERGY IN Ry =       -43189.10857272
GAP = 0.006866 Ry =     0.093 eV

*mBJ parameters:*
 -1.200000000000000E-002
   1.02300000000000
  0.500000000000000

*case.inso*
WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.9                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 0                       number of atoms with RLO
1 2      number of atoms without SO, atomnumbers

*scf information*
rkmax=7, PBE, mesh size 10 10 10 (shifted, however no change with shifted
or non-shifted k-mesh).
-ec 0.0001 -cc 0.001

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18427.html

regards
Bhamu
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