How many cycles did the calculation run for and what did you set for the maximum number of iterations (i.e., the number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge within 40 cycles [1-3], which is why it suggests during the running of init_mbj that you increase the maximum number of interactions. The example the init_mbj script gives is to set -i to 80:

run_lapw -i 80 (or runsp_lapw -i 80)

[1] [2] [3]

On 3/8/2016 3:51 AM, sikander Azam wrote:

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.

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