[Wien] About mBJ convergence

[Muhammad Sajjad]

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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>
>
> --
> 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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