[Pw_forum] Question for electron phonon coulping

[ma Yanming]

Dear Hongjun,

Thanks for your reply. 
My Gaussian Broadening value is 0.01Ry. You mean I should decrease this 
number?

Best Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: xhongjun <xhongjun at mail.ustc.edu.cn>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Question for electron phonon coulping
>Date: Sat, 20 Sep 2003 21:29:00 +0800
>
>Hello ma Yanming:
>   Please decrease the Gaussian Broadening value and try again.
>May it works.
>Regards.
>xianghjun
>
>ma Yanming wrote:
> >
> > Dear All,
> >
> > I have a question concerning the electron-phonon coupling.
> > I increase the parameter "nsig' to 40 in elphon.f90.
> > So in my case I have 40 Gaussian Broadening steps. The calculated
> > lambda(q) is negative number until 35 step, i.e.,   Gaussian 
Broadening:
> > 0.35 Ry.
> >
> >> From step 36, the lambda(q) comes positive and increase gradully. 
Until
> >
> > step 40 it continue increasing. It seems that it still hasn't 
converged.
> > I am not clear the principle for this Gaussian broadening procedures. 
In
> > my case, the Fermi energy is around 19.47 eV. I am wondering if it is
> > reasonable if I take the positive number (in the final 40 step) as 
final
> > lambda value. But at the step 40, the calculated lambda is at fermi
> > energy 18.9 eV which is far away from 19.47eV.
> >
> > Any idea on the principle for Gaussian broadening procedures. Can I 
take
> > the positive lambda after 40 step Gaussian broadening and by 35 step
> > negative number?
> >
> > THanks
> >
> >
> >
> > Yanming Ma PhD
> > Steacie Institute for Molecular Sciences,
> > National Research Councils of Canada.
> > 100 Sussex
> > K1A 0R6
> >
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>
>--
>===================================================
>    HongJun Xiang
>    Ph.D. Candidate
>    Open Laboratory of Bond Selective Chemistry,
>    University of Science and Technology of China,
>    Hefei, Anhui, 230026,
>    People's Republic of China
>    Tel.: 86-551-3603748,3603418
>    Fax.: 86-551-3602969
>===================================================
>
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