[Pw_forum] Help XSPectra calculation

[Suman Dhayal]

Dear Matteo,

Thank you for the quick response. Hmmmm, I want to run the XSpectra example
which I did once but it did not run and aborted in between. So I went back
to example01 as xspectra uses the output of 'pw.x' and 'gipaw.x'. So I got
back to example01 and looked into the output files and I found that it's not
run completely. The output files for Si are completely run but not for the
Al, it stops in between only with the error message that I have posted here
in the previous email. So the error message that I posted is from running
example01 and not xspectra. And I have no idea, what may be wrong. So it
would be very helpful if I could be guided a little over it.

Thanks a lot,

Harli

On Tue, Nov 16, 2010 at 2:09 AM, Matteo Calandra <
matteo.calandra at impmc.jussieu.fr> wrote:

> Dear Suman Dhayal,
>
>   fro; the output of your script it seems to me that you are not running
> at all the XSpectra example but the general QE example.
> And the segmentation fault that you find has little do to with xspectrq
> but this is connected with the bands.x file.
>
> The XSpectra examples are in another directory.
>
> M.
>
> >>
> >>
> >>
> >
> > ------------------------------
> >
> > Message: 8
> > Date: Mon, 15 Nov 2010 23:58:25 -0600
> > From: Suman Dhayal <ssdhayal at gmail.com>
> > Subject: [Pw_forum] Help!
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >       <AANLkTini_xSF1buwg3VFTufuGE8D+jM-si+7YaU39vKB at mail.gmail.com<AANLkTini_xSF1buwg3VFTufuGE8D%2BjM-si%2B7YaU39vKB at mail.gmail.com>
> >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > hi,
> >
> > I configured and compiled the code but when I run example01, it runs for
> Si
> > but not for Al. It gives me a segmentation fault error and then says exit
> > status as follows:
> >
> > This example shows how to use pw.x to calculate the total energy and
> > the band structure of four simple systems: Si, Al, Cu, Ni.
> >
> >   executables directory: /home/suman/Diff_folders/Diff_
> > Codes/espresso-4.2.1/bin
> >   pseudo directory:
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/espresso-4.2.1/pseudo
> >   temporary directory:
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/Temp_data_file
> >   checking that needed directories and files exist... done
> >
> >   running pw.x as:
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/bin/pw.x
> >   running bands.x as:
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/bin/bands.x
> >
> >   cleaning
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/Temp_data_file... done
> >   running the scf calculation for Si... done
> >   running the band-structure calculation for Si... done
> >   running the symmetry analysis for Si bands...Segmentation fault
> >  done
> >   cleaning
> > /home/suman/Diff_folders/Diff_Codes/espresso-4.2.1/Temp_data_file... done
> >   running the scf calculation for Al...Segmentation fault
> > Error condition encountered during test: exit status = 139
> > Aborting
> >
> > Thanks for the help,
> >
> > Harli
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>
> --
> * * * *
> Matteo Calandra, Charge de Recherche (CR1)
> Institut de Minéralogie et de Physique des Milieux Condensés de Paris
> Université Pierre et Marie Curie, tour 16, case 115
> 4 Place Jussieu, 75252 Paris Cedex 05 France
> Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
> http://www.impmc.jussieu.fr/~calandra<http://www.impmc.jussieu.fr/%7Ecalandra>
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