[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)
priyashrivastava16 at gmail.com
Tue Mar 11 21:29:22 CET 2014
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
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
PBS_QUEUE is DDRq
NPROCS is 1
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.
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
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
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