<div dir="ltr">Thank you Laurence, it is working now. I am dealing two cases and both of your suggestions working.<div><br></div><div style>Regards </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Sep 9, 2013 at 2:27 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">With no information nobody can tell you anything useful.<br>
<div class="im HOEnZb"><br>
On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>> wrote:<br>
> I have done the first job with mixing factor 0.1 and PRATT then switched to<br>
> MSRI, it also takes about 160 iterations. I will try your second suggested<br>
> job. Can you tell me please that after how many iterations, the convergence<br>
> is considered to be good?<br>
><br>
> Thanks and True regards<br>
><br>
><br>
> On Mon, Sep 9, 2013 at 12:47 AM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>
> wrote:<br>
>><br>
</div><div class="HOEnZb"><div class="h5">>> With the older mixer, to start mBJ going it was best to run some<br>
>> cycles with 0.1 and PRATT first, then switch to MSR1.<br>
>><br>
>> With the current mixer this should be better, perhaps sometimes you<br>
>> might also want to start with a few (5-10) PRATT steps.<br>
>><br>
>> In general MSR1 converges much better.<br>
>><br>
>> On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>><br>
>> wrote:<br>
>> > Dear Okoye<br>
>> > Thank you for your suggestion, I have tried this already and repeated it<br>
>> > again with mixing factor 0.3, but the problem is still there. Any other<br>
>> > suggestion Okoye and other Wien2k users please?<br>
>> ><br>
>> > Regards<br>
>> ><br>
>> ><br>
>> > On Sat, Sep 7, 2013 at 9:36 PM, <<a href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>> wrote:<br>
>> >><br>
>> >> I think you should increase the mixing factor after some initial scf<br>
>> >> cycles. This is contained in the UG.<br>
>> >> Regards<br>
>> >> C M I Okoye<br>
>> >> Sent from my BlackBerry wireless device from MTN<br>
>> >><br>
>> >> -----Original Message-----<br>
>> >> From: Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>><br>
>> >> Sender: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>> >> Date: Sat, 7 Sep 2013 21:29:42<br>
>> >> To: wien<<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> >> Reply-To: A Mailing list for WIEN2k users<br>
>> >> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
>> >> Subject: [Wien] About mBJ convergence<br>
>> >><br>
>> >> _______________________________________________<br>
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>> >> SEARCH the MAILING-LIST at:<br>
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>> >><br>
>> >><br>
>> >><br>
>> >> _______________________________________________<br>
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>> >> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> >> SEARCH the MAILING-LIST at:<br>
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>> ><br>
>> ><br>
>><br>
>><br>
>><br>
>> --<br>
>> Professor Laurence Marks<br>
>> Department of Materials Science and Engineering<br>
>> Northwestern University<br>
>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
>> "Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought"<br>
>> Albert Szent-Gyorgi<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
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>> SEARCH the MAILING-LIST at:<br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
><br>
<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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</div></div></blockquote></div><br></div>