[Wien] Regarding mBJ plus U

sikander Azam sikander.physicst at gmail.com
Tue Mar 8 11:51:20 CET 2016


Dear all
I am doing calculations using mBJ plus U, but when the calculations
complete, I get that energy is not converged. But when I check the SCF file
I get a constant value of 0.52341000 for energy convergence and 0.345680000
values for charge convergence.
So I don't understand on the logic. please help me that what should I do.
Should I continue with these calculations and find the properties or some
one will give me some suggestions.
Thanks in advance.
Regards
Azam
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