With the older mixer, to start mBJ going it was best to run some cycles with 0.1 and PRATT first, then switch to MSR1.
With the current mixer this should be better, perhaps sometimes you might also want to start with a few (5-10) PRATT steps. In general MSR1 converges much better. On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad <sajja...@gmail.com> wrote: > Dear Okoye > Thank you for your suggestion, I have tried this already and repeated it > again with mixing factor 0.3, but the problem is still there. Any other > suggestion Okoye and other Wien2k users please? > > Regards > > > On Sat, Sep 7, 2013 at 9:36 PM, <okoye...@yahoo.com> wrote: >> >> I think you should increase the mixing factor after some initial scf >> cycles. This is contained in the UG. >> Regards >> C M I Okoye >> Sent from my BlackBerry wireless device from MTN >> >> -----Original Message----- >> From: Muhammad Sajjad <sajja...@gmail.com> >> Sender: wien-boun...@zeus.theochem.tuwien.ac.at >> Date: Sat, 7 Sep 2013 21:29:42 >> To: wien<Wien@zeus.theochem.tuwien.ac.at> >> Reply-To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] About mBJ convergence >> >> _______________________________________________ >> 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 >> >> >> >> _______________________________________________ >> 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 Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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
