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<div class="moz-cite-prefix">Hi Swetarekha,<br>
<br>
If it is taking over 100 iterations to converge, then I am not
sure if increasing the number of iterations will help. I would
suggest lowering your mixing parameter for the phonon
calculations. This should help improve the convergence so that
the calculation finishes before the 100th iteration.<br>
<br>
Best regards,<br>
<br>
Derek<br>
<pre class="moz-signature" cols="72">################################
Derek Stewart, Ph. D.
Senior Research Associate
<a class="moz-txt-link-freetext" href="http://sites.google.com/site/dft4nano/">http://sites.google.com/site/dft4nano/</a>
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856
</pre>
On 3/26/2013 7:26 AM, Aaditya Manjanath wrote:<br>
</div>
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cite="mid:CALcVMZKCBJ85y8pi=s8ayEiUAir1UBqbZ8XMZ9qz1ooCE2H1XA@mail.gmail.com"
type="cite">
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<div>Dear Swetarekha,<br>
<br>
</div>
You will have to set the niter_ph tag manually.<br>
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<div><br>
<a moz-do-not-send="true"
href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html"
target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html</a><br>
<br>
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<div>Cheers<br>
</div>
<div><br clear="all">
<br>
-- Message: 1<br>
Date: Mon, 25 Mar 2013 16:54:02 +0530<br>
From: Swetarekha Ram <<a moz-do-not-send="true"
href="mailto:swetarekharam@gmail.com" target="_blank">swetarekharam@gmail.com</a>><br>
Subject: [Pw_forum] Reg: convergence of phonon<br>
To: <a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAFsnUVaaiZa2zkP+qNr5scOZHj6GtNK=<a
moz-do-not-send="true"
href="mailto:iSy9bWs%2BWQCPwiyXzA@mail.gmail.com"
target="_blank">iSy9bWs+WQCPwiyXzA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear users<br>
<br>
I am doing the phonon calculation, but in some q-point
grid it did not<br>
converge till 100 iteration.<br>
Can any one tell, where to increase the number of
iteration.<br>
<br>
Thanking You,<br>
<br>
--<br>
Swetarekha Ram,<br>
Research Scholar,<br>
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