[Pw_forum] Reg: convergence of phonon

[Derek Stewart]

Hi Swetarekha,

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.

Best regards,

Derek

################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856

On 3/26/2013 7:26 AM, Aaditya Manjanath wrote:
> Dear Swetarekha,
>
> You will have to set the niter_ph tag manually.
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html
>
> Cheers
>
>
> -- Message: 1
> Date: Mon, 25 Mar 2013 16:54:02 +0530
> From: Swetarekha Ram <swetarekharam at gmail.com 
> <mailto:swetarekharam at gmail.com>>
> Subject: [Pw_forum] Reg: convergence of phonon
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> Message-ID:
>         
> <CAFsnUVaaiZa2zkP+qNr5scOZHj6GtNK=iSy9bWs+WQCPwiyXzA at mail.gmail.com 
> <mailto:iSy9bWs%2BWQCPwiyXzA at mail.gmail.com>>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear users
>
>  I am doing the phonon calculation, but in some q-point grid it did not
> converge till 100 iteration.
> Can any one tell, where to increase the number of iteration.
>
> Thanking You,
>
> --
> Swetarekha Ram,
> Research Scholar,
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> Best Regards,
> Aaditya Manjanath
> PhD Engineering Programme
> Interdisciplinary Program - Nanoscience and Engineering
> Indian Institute of Science
> Bangalore - 560012
>
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