[Pw_forum] Help XSPectra calculation

[Matteo Calandra]

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.

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>>
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> 
> ------------------------------
> 
> 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>
> 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