Repeating myself, please run the command I sent. All anyone can do with the information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <sikander.physi...@gmail.com> wrote: > Dear Laurence Marks > <https://plus.google.com/u/0/115978139881852385108?prsrc=4> > Thanks for your reply, Sir, actually we did mBJ+U calculations for parent > compound. We got the convergence. Then we produce the vacancies in the > parent compound, for that when we run the mBJ+U we get this problem i.e. > the energy is not converged. > So this is the only worry that why our calculations is not converging. > Firstly we give 60 cycles, then 80, but this also didn't solve our problem > i.e. we didnt got the convergence. > > > *Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..........20 > times > and by *grep :ENE *.scf* we get 0.5014 0.5014 > .............................20 times > > with best regard > Azam > > > > > On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> 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) >>>> >>>> [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 >>>> >>> >> >> >> -- >> 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 >> >> _______________________________________________ >> 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 >> >> > -- 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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