[Wien] About mBJ convergence

Discussion:

Muhammad Sajjad

2013-09-07 13:29:42 UTC

Dear Users

I have question about mBJ calculations. When we execute
scf calculations with LSDA (or other functionals) then mostly over
calculation finishes with in 30 iterations. But when we apply mBJ over it,
then it finishes about 250 iterations. Is this going fine? I mean results
obtained are correct? I am doing this on Wien2k12.1 version, and running
the mBJ calculations with the method given in user guide. In case.inm file
I switches MRSI to PRAAT and mixing factor to 0.1? my case is
spin-polarized and sometimes with in 60 iterations the charge is converged.

please guide me in this regard.

With thanks

M. Sajjad
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130907/00da6b86/attachment.htm>

okoyecmi

2013-09-07 13:36:50 UTC

Permalink

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

Muhammad Sajjad

2013-09-08 16:44:05 UTC

Permalink

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

Post by okoyecmi
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
http://www.mail-archive.com/wien at 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
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130909/129a5197/attachment.htm>

Laurence Marks

2013-09-08 16:47:56 UTC

Permalink

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.

Post by Muhammad Sajjad
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

Post by okoyecmi
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
http://www.mail-archive.com/wien at 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
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

Muhammad Sajjad

2013-09-08 17:09:50 UTC

Permalink

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

Post by Laurence Marks
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.

Post by okoyecmi
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
http://www.mail-archive.com/wien at 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
http://www.mail-archive.com/wien at 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
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130909/e9da8668/attachment.htm>

Laurence Marks

2013-09-08 18:27:44 UTC

Permalink

With no information nobody can tell you anything useful.

Post by 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>

Post by okoyecmi
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
http://www.mail-archive.com/wien at 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
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

Muhammad Sajjad

2013-09-09 04:06:33 UTC

Permalink

Thank you Laurence, it is working now. I am dealing two cases and both of
your suggestions working.

Regards

Post by Laurence Marks
With no information nobody can tell you anything useful.

Post by Muhammad Sajjad
I have done the first job with mixing factor 0.1 and PRATT then switched

Post by Muhammad Sajjad
MSRI, it also takes about 160 iterations. I will try your second

suggested

Post by Muhammad Sajjad
job. Can you tell me please that after how many iterations, the

convergence

Post by Muhammad Sajjad
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>

Post by Muhammad Sajjad

Post by Muhammad Sajjad
Dear Okoye
Thank you for your suggestion, I have tried this already and repeated

Post by Muhammad Sajjad

Post by Laurence Marks

Post by Muhammad Sajjad
again with mixing factor 0.3, but the problem is still there. Any

other

Post by Muhammad Sajjad

Post by Laurence Marks

Post by Muhammad Sajjad
suggestion Okoye and other Wien2k users please?
Regards

http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

Post by Muhammad Sajjad

Post by Laurence Marks

Post by Muhammad Sajjad

Post by okoyecmi
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

Post by Muhammad Sajjad

Post by Laurence Marks
--
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
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130909/7ab6b508/attachment.htm>