[Pw_forum] Documentation on El-Ph coupling
DdrSmiLe
ddrsmile at gmail.com
Thu May 14 04:40:06 CEST 2009
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/>
> <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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> > >
> > >
> > >
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