Dear Gavin abin The constant value is not from beginning ,i get the constant value after 120 cycles. Regards Sikander On 9 Mar 2016 06:28, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote:
> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it > is too weak to handle the atomic-like 4f electrons properly. > > xxx+U can handle the 4f electrons, but still very often the gap is too > small (because it is then determined by the "other electrons" in 4f > compounds), or one would need an unphysically large value of U. > > A combination of mBJ+U with a rather moderate U value looks quite good in > many cases .... > > Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard: > >> May be it is off-topic, but what is the physics behind mBJ+U ? >> or is that just a question on why a feature of Wien2k does not work as >> expected ? >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> ==================================== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> ________________________________________ >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ >> l-ma...@northwestern.edu] >> Gesendet: Dienstag, 8. März 2016 18:20 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] Regarding mBJ plus U >> >> 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<mailto: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 >> <mailto: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<mailto: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<mailto: >> 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<mailto: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<http://www.numis.northwestern.edu> ; >> Corrosion in 4D: MURI4D.numis.northwestern.edu< >> http://MURI4D.numis.northwestern.edu> >> Partner of the CFW 100% program for gender equity, >> www.cfw.org/100-percent<http://www.cfw.org/100-percent> >> Co-Editor, Acta Cryst A >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at<mailto: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<http://www.numis.northwestern.edu> ; >> Corrosion in 4D: MURI4D.numis.northwestern.edu< >> http://MURI4D.numis.northwestern.edu> >> Partner of the CFW 100% program for gender equity, >> www.cfw.org/100-percent<http://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 >> >> > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > 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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