Please run the command below and post the result; it will provide some information about what is going on (although it may not answer everything). You can either run it in a linux shell (under bash) or paste it to a file (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod a+x file" then just do "Check" (or whatever name you used).
tail -n 100000 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT \ -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \ grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \ tail -n 50 On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <sikander.physi...@gmail.com> wrote: > 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) >> >>  >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html >>  >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html >>  >> 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://email@example.com/index.html >> > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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