[Wien] About mBJ convergence

[Laurence Marks]

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
>> >>
>> >> _______________________________________________
>> >> Wien mailing list
>> >> Wien at 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 at 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 at 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