[Pw_forum] q2r and electron-phonon interaction

[sama at ns.dcci.unipi.it]

Hi,

I checked and in file a2Fq2r.51 there are no misprinted number.
In line 358 of code q2r.f90 is read the variable *nstar*, which for
count_q=2 takes the value nstar=3.
In the next subroutine read_gamma the code expects then a series of
information dimensioned 3, while actually in file a2Fq2r.51 the series is
dimensioned 6.
In this way, in the next count_q, the code does not find vriables deg, ef
and dosscf, and then stops giving the reported error.
The file a2Fq2r.51 is produced by QE, following the instructions.
I hope the report is clear enough.
Thanks for any suggestion,


Samantha
-----------------------------------------------------

Samantha Bruzzone
Dept. of Electronic Engineering
Pisa University,
Italy


> Hi,
>
> Most likely, you have a misprinted number. Please have a look at
> a2Fq2r.51 file
> to see if there is  something like NaN or ***********.
>
> Please also provide your affiliation.
>
> Bests,
> Eyvaz.
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: "sama at ns.dcci.unipi.it" <sama at ns.dcci.unipi.it>
> To: pw_forum at pwscf.org
> Sent: Mon, November 29, 2010 6:49:00 PM
> Subject: [Pw_forum] q2r and electron-phonon interaction
>
>
> Hi,
>
> I'm trying to calculate the electron-phonon interaction for
> a single graphene sheet.
> I took as a reference the example 07 given in the distribution and
> modified
> it accordingly.
> When arriving to run q2r.x, I have the following issue:
>
> # At line 357 of file q2r.f90 (unit = 51, file = 'a2Fq2r.51')
> # Fortran runtime error: Bad real number in item 1 of list input
>
> Of course, this error does not display when I set la2F=.false. in file
> q2r.in.
>
> Any suggestion?
>
> Samantha
>
>
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