Thank you Laurence, it is working now. I am dealing two cases and both of your suggestions working.
Regards On Mon, Sep 9, 2013 at 2:27 AM, Laurence Marks <l-ma...@northwestern.edu>wrote: > 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 >
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