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
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