Just to mention, MnO is in reality an antiferromagnet and cannot just be run with the structure file that was attached and the mentioned initialisation
However, I tested it shortly and MnO was running with that structure file without problems in both cases with and without sp switched on (I used W2WEB and no k-parallel just on one core) 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 Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [[email protected]] im Auftrag von Rubel, Oleg [[email protected]] Gesendet: Dienstag, 12. November 2024 17:07 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] NEC01 charge leakage too large Dear Long, It is my understanding that ‘-prec 1’ still allows for core leakage. I would suggest running ‘-prec 2’ and taking note of the core-valence energy separation Ecut=XX selected by the script (it should be printed somewhere on the screen) and Rmt’s since they should be consistent with Ecut (you can just take the struct file after running ‘-prec 2’). Then you can clean the case folder (leaving the struct file only) and rerun “init_lapw -vxc 13 -ecut XX -rkmax 7 -numk 500”. I hope it will help, Oleg > On Nov 11, 2024, at 10:25 PM, Long Zhang via Wien > <[email protected]> wrote: > > Caution: External email. > > Dear Wien users, > > I am running WIEN2k 23.2 with the attached two simple cases. > The initialization runs OK in both cases. > init_lapw -vxc 13 -ecut -6.0 -rkmax 7 -numk 500 > > Then I got the following error when executing run_lapw in both cases. > > STOP LAPW0 END > STOP LAPW1 END > STOP LAPW2 END > STOP CORE END > STOP ERROR: NEC01 charge leakage too large > > > stop error > > I searched the mail archive and there's a similar question in 2023 > (https://www.mail-archive.com/[email protected]/msg22819.html) > where it's suggested to re-run the initialization with only "-prec 1" with no > other options. > I did it, for both cases, but it's not helping. > What else can I do to fix the too large charge leakage? > > Best regards, > Long > > <SrVO3.struct><MnO.struct>_______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
