Dear Wien2k Users I am running mBJ calculations. Unfortunately every time charge is not converging. I have used 0.5, 0.2, 0.1, 0.05 and 0.02 mixing factor values in case.inm file. Also I used the command *runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI * for all attempts. What should I do to overcome this proplem?
With Thanks and Regard M. Sajjad
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