[Wien] About mBJ convergence

[Muhammad Sajjad]

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-marks at northwestern.edu>wrote:

> With no information nobody can tell you anything useful.
>
> On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad <sajjadpu at 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-marks at 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 <sajjadpu at 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, <okoyecmi at 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 <sajjadpu at gmail.com>
> >> >> Sender: wien-bounces at zeus.theochem.tuwien.ac.at
> >> >> Date: Sat, 7 Sep 2013 21:29:42
> >> >> To: wien<Wien at zeus.theochem.tuwien.ac.at>
> >> >> Reply-To: A Mailing list for WIEN2k users
> >> >> <wien at zeus.theochem.tuwien.ac.at>
> >> >> Subject: [Wien] About mBJ convergence
> >> >>
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> >> >>
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> >> >
> >>
> >>
> >>
> >> --
> >> 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
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> >
> >
>
>
>
> --
> 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 at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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