[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)

priya shrivastava priyashrivastava16 at gmail.com
Tue Mar 11 21:29:22 CET 2014

Dear All,

 I looked up all threads from 2002 to till date but I couldn't find
solution to this (I spent 2 weeks :( ).Also I am a newbie so please bear
with me.

I installed QE 5.0.2 parallel version on cluster Intel Sandybridge E5-2670
running at 2.6 GHz
OS : Cent OS 6.2 (x86_64)
Dev. Kit : Intel Composer_XE_2013. it detects parallel version
 successfully and i am behind proxy so I manually downloaded  the required
files and complied.

but when i tried to run example01 under PW then it is giving me error
below. It runs scf for Si successfully but gives error in band structure
calculation .Also I checked output files, for scf job is done completely
but no output is there for Si.bands.david.out.

PBS JOB id is 296648.yc9.en.yuva.param
PBS_NODEFILE is /usr/local/PBS/aux//296648.yc9.en.yuva.param

: starting

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:
  pseudo directory:
  temporary directory:   /home/external/iitb/priyas/tmp
  checking that needed directories and files exist... done

  running pw.x as:
/home/external/iitb/priyas/sw/quantum/espresso-5.0.2/bin/pw.x  -nband 1
-ntg 1

  cleaning /home/external/iitb/priyas/tmp... done
  running the scf calculation for Si... done
  running the band-structure calculation for Si...Error condition
encountered during test: exit status = 141

Any help would be highly appreciated
Many thanks...
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