Dear Gavin abin Thanks Sir for the reply, but I ran it for 60 cycle two times with commands runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 Regards Sikander On 8 Mar 2016 14:36, "Gavin Abo" <gs...@crimson.ua.edu> wrote:
> 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 >> >> _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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