[Wien] how to converge charge in mBJ

Muhammad Sajjad sajjadpu at gmail.com
Thu May 30 09:37:30 CEST 2013


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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