With no information nobody can tell you anything useful. On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad <sajja...@gmail.com> wrote: > I have done the first job with mixing factor 0.1 and PRATT then switched to > MSRI, it also takes about 160 iterations. I will try your second suggested > job. Can you tell me please that after how many iterations, the convergence > is considered to be good? > > Thanks and True regards > > > On Mon, Sep 9, 2013 at 12:47 AM, Laurence Marks <l-ma...@northwestern.edu> > wrote: >> >> 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 > >
-- 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
