`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]`

`http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html`

`[2]`

`http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html`

`[3]`

`http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html`

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

Dear allI am doing calculations using mBJ plus U, but when the calculationscomplete, I get that energy is not converged. But when I check the SCFfile I get a constant value of 0.52341000 for energy convergence and0.345680000 values for charge convergence.So I don't understand on the logic. please help me that what should Ido. Should I continue with these calculations and find the propertiesor some one will give me some suggestions.Thanks in advance. Regards Azam

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