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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