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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