[Wien] Regarding mBJ plus U

[Gavin Abo]

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 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
>