[QE-users] alpha^2F (w) and lambda (w)

[Paolo Giannozzi]

The grid of wave-vectors (q) is a uniform grid, unshifted (i.e. contains
q=0), generated using the nq1,nq2,nq3 input parameters of the phonon code,
with only symmetry-independent points in the Irreducible Brillouin Zone.
kpoints.x should do exactly the same. Note however that the symmetry of the
crystal (used by the phonon code) may differ from the symmetry of the
lattice  (used by kpoints.x) and thus the two IBZ may not be the same

Paolo


On Thu, May 31, 2018 at 5:21 PM, Elio Physics <Elio-Physics at live.com> wrote:

> Yes they are. For example,
>
> a 12x12x1 grid used for ph.x generates 43 q points whereas  the kpoints.x
> will generate 144 points for a  12x12x1. But in this case how can I define
> the set of points needed for the lambda.x  input file?
>
>
> Regards
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Mitsuaki Kawamura <mkawamura at issp.u-tokyo.ac.jp>
> *Sent:* Thursday, May 31, 2018 4:54 AM
> *To:* 'Quantum Espresso users Forum'
> *Subject:* Re: [QE-users] alpha^2F (w) and lambda (w)
>
> Dear Elio
>
> Are the q points generated by the ph.x and kpoints.x different even when
> you
> use the same grid index ?
> If so, kpoints.x cannot be used.
>
> Best regards,
> Mitsuaki Kawamura
>
> From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Elio
> Physics
> Sent: Tuesday, May 29, 2018 10:02 PM
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] alpha^2F (w) and lambda (w)
>
> Dear Mitsuaki,
>
> Thanks for your reply.  I just want to add more question regards the points
> produced by kpoints.x needed for the lambda.x execution. I have some q
> grids
> that have 7, 13 ,21 or even 43 points . How can I produce 7, 13, 21 and 43
> points using kpoints.x ? Is it legitimate to say , in the case of 7,
> produce
> 9 points and take off two of them?
>
> Once again, thanks in advance.
>
>
> ________________________________________
> From: users <mailto:users-bounces at lists.quantum-espresso.org
> <users-bounces at lists.quantum-espresso.org>> on behalf of
> Mitsuaki Kawamura <mailto:mkawamura at issp.u-tokyo.ac.jp
> <mkawamura at issp.u-tokyo.ac.jp>>
> Sent: Tuesday, May 29, 2018 12:19 AM
> To: 'Quantum Espresso users Forum'
> Subject: Re: [QE-users] alpha^2F (w) and lambda (w)
>
> Dear Elio
>
> Hello,
> 1- lambda(w) (The integration of alpha2F) is not computed in matdyn.x.
> Please integrate alpha2F(w) manually.
>
> 2- To plot it with gnuplot, you have to modify that file as each frequency
> has single line.
> For plotting it with gnuplot, you have to modify that file to write each
> frequency in a single line.
> That file format will be changed in the next release.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> ------------------------------------------------------
> Dr. Mitsuaki Kawamura
> Ozaki Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mailto:mkawamura at issp.u-tokyo.ac.jp
> <mkawamura at issp.u-tokyo.ac.jp>
> ------------------------------------------------------
>
> From: users <mailto:users-bounces at lists.quantum-espresso.org
> <users-bounces at lists.quantum-espresso.org>> On Behalf Of
> Elio
> Physics
> Sent: Monday, May 28, 2018 9:19 AM
> To: Quantum Espresso users Forum <mailto:users at lists.quantum-espresso.org
> <users at lists.quantum-espresso.org>>
> Subject: [QE-users] alpha^2F (w) and lambda (w)
>
> Dear all, I am trying to plot The Eliashberg function and the electron
> phonon parameter in terms of the frequencies. I know that matdyn.x produces
> these two files and that alpha^2F data is found in a2FDos.X files .
>
> 1- Where can I find the lambda (w) information?
>
> 2- How can I plot these graphs? The file is not suitable to be plot in
> gnuplot.
>
> Any help would be appreciated. Thanks
>
> Elio
> IFRO
> Brazil
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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