[Pw_forum] Documentation on El-Ph coupling

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri May 15 01:18:17 CEST 2009 

Dear Liu,

It might be very helpful if you send me the whole info including input and output files. In order to keep clean the forum, please send them separately to my address only.

Are these dyn* files in your current directory with lambda.x?

Bests,
Eyvaz.

--- On Thu, 5/14/09, DdrSmiLe <ddrsmile at gmail.com> wrote:

> From: DdrSmiLe <ddrsmile at gmail.com>
> Subject: Re: [Pw_forum] Documentation on El-Ph coupling
> To: eyvaz_isaev at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Thursday, May 14, 2009, 6:40 AM
> Dear Eyvaz
>  
> When I executed the lambda.x, it printed out the error
> messages.
> I enter the " ./lambda.x <
> elph_8k_example"
>  
> The content of elph_8k_example was
> 10  0.12  1
>     8
>        0.0000000  0.0000000  0.0000000   1.00
>       -0.2500000 -0.2500000  0.2500000   8.00
>       -0.5000000 -0.5000000  0.5000000   4.00
>        0.0000000  0.0000000  0.5000000   6.00
> 
>       -0.2500000 -0.2500000  0.7500000  24.00
>       -0.5000000 -0.5000000  1.0000000  12.00
>        0.0000000  0.0000000  1.0000000   3.00
>       -0.5000000  0.0000000  1.0000000   6.00
> elph. 0.000000. 0.000000. 0.000000
> 
> elph.-0.250000. 0.250000.-0.250000
> elph. 0.500000.-0.500000. 0.500000
> elph. 0.000000. 0.500000. 0.000000
> elph. 0.750000.-0.250000. 0.750000
> elph. 0.500000. 0.000000. 0.500000
> elph. 0.000000.-1.000000. 0.000000
> 
> elph.-0.500000.-1.000000. 0.000000
> 0.10
> 
>  
> forrtl: severe (64): input conversion error, unit 4,
> file
> /var/tmp/ntliu/espresso-4.0.5-md/examples/example07/results/elph.
> 0.000000. 0.000000. 0.000000
>  
> I ran the example07 attached in
> quantum-espresso.
> I used intel fortran10.1.018 compiler and intel
> MKL10.0.4.023 to compile quantum espresso.
> 
> Would you give me suggestion?
>  
> Thank you
> 
> Joey, Liu
>  
> IAMS, Acadamic Sinica
> Research Assistant
>  
> 2009/5/13 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> 
> 
> Dear Liu,
> 
> 
> --- On Tue, 5/12/09, DdrSmiLe <ddrsmile at gmail.com>
> wrote:
> 
> > Would your code print out the T_c?
> > If so, where would it be printed?
> 
> 
> Without any doubts, if everything went properly. You
> can find T_c printed after lambda.x finished.
> 
> 
> > My major is not chemistry or physics, but I'm
> doing job
> > related to them. Therefore, there are too many things
> confuse me.
> >
> Then yo should read some solid state textbooks
> (Kittel, Ashcroft-Mermin, Zaiman, Ricahrd Martin, Harrison,
> Kohanoff, Kantorovich, etc.)
> 
> This will help you not to be confused.
> 
> Please provide your affiliation when post a question to
> this forum.
> 
> Bests,
> Eyvaz.
> 
> 
> 
> 
> 
> > Joey, Liu
> >
> > 2009/5/7 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> >
> > > Hi,
> > >
> > > Sorry for empty mail, unexpectedly I clicked on
> Send
> 
> > button.
> > >
> > > Well, I think attached files are what you need.
> The
> > first one (modified
> > > elphon.f90) writes special files, and the second
> one
> > uses these files to
> > > find lambda and then T_c via the Allen-Dynes
> equation
> 
> > (\omega_log instead of
> > > the Debye temperature).
> > >
> > > In fact, recently I suggested to change original
> > elphon.f90 and lambda.f90
> > > files with those (at least, include changes), but
> I do
> 
> > not know whether this
> > > suggestion was accepted by developers.
> > > Attached elphon.f90 worked for QE 4.0.4, at
> least.
> > >
> > > Any questions, please contact me.
> > >
> > > Bests,
> 
> > > Eyvaz.
> > >
> > >
> >
> -------------------------------------------------------------------
> > > Prof. Eyvaz Isaev,
> > > Theoretical Physics Department, Moscow State
> Institute
> 
> > of Steel & Alloys,
> > > Russia,
> > > Department of Physics, Chemistry, and Biology
> (IFM),
> > Linkoping University,
> > > Sweden
> > > Condensed Matter Theory Group, Uppsala
> University,
> 
> > Sweden
> > > Eyvaz.Isaev at fysik.uu.se,
> isaev at ifm.liu.se,
> > eyvaz_isaev at yahoo.com
> 
> > >
> > >
> > > --- On Wed, 5/6/09, David Tompsett
> > <dat36 at cam.ac.uk>
> wrote:
> > >
> > > > From: David Tompsett <dat36 at cam.ac.uk>
> 
> > > > Subject: [Pw_forum] Documentation on El-Ph
> > coupling
> > > > To: pw_forum at pwscf.org
> > > > Date: Wednesday, May 6, 2009, 4:30 PM
> > >  > Dear All,
> 
> > > >              I am interested in
> calculating the
> > > > electron-phonon coupling
> > > > of a metallic system in QE. I would like to
> then
> > apply the
> > > > McMillan
> 
> > > > formula for the prediction of the
> superconducting
> > Tc.
> > > >
> > > > In the basic tutorials list, /Hands-on
> Tutorial
> > of Quantum
> > > > Espresso
> > > >
> 
> > <http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/<http://www.fisica.uniud.it/~giannozz/QE-Tutorial/>
> 
> 
> 
> 
> > > >,/
> > > > I could find
> > > > examples on the El-ph calculation for
> Aluminium
> > at X. Is
> > > > there any
> > > > further documentation available to indicated
> on
> 
> > how to find
> > > > the
> > > > integrated lambda and wlog that enter the
> > McMillan formula
> > > > for Tc?
> > > >
> > > > Thank you,
> > > > David.
> 
> > > >
> > > > --
> > > > David A. Tompsett
> > > > Quantum Matter Group
> > > > Cavendish Laboratory
> > > > J. J. Thomson Avenue
> > > > Cambridge CB3 0HE
> 
> > > > U.K.
> > > > Tel: +44 7907 566351 (mobile)
> > > > Fax: +44 1223 768140
> > > > http://www-qm.phy.cam.ac.uk/
> > > >
> 
> > > >
> _______________________________________________
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> 
> > >
> > >
> > >
> > >
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