[Wien] 'SECLR4' - SYEVX

[Robertson Burgess]

Hi all,
I'm running Wien2k/07 on an Altix Cluster on a Linux OS using a PBS
queueing system. My structure is Aluminium slabs ranging from 5 to 15
atoms thick. I succesfully run the SCF cycle through to completion on
all the structures. I then modify the case.in1 to go up to higher
energies than the default 2eV. Here's a sample of my case.in1 file

WFFIL        (WFPRI, SUPWF)
  6.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -.39071   4   0      global e-param with N other choices, napw
 0   -0.443     0.000 CONT 1
 1   -0.300     0.000 CONT 1
 1   -4.866     0.002 CONT 1
 2   -0.280     0.000 CONT 1
 -.39071   4   0      global e-param with N other choices, napw
 0   -0.502     0.000 CONT 1
 1   -0.355     0.000 CONT 1
 1   -4.864     0.002 CONT 1
 2   -0.274     0.000 CONT 1
 -.39071   4   0      global e-param with N other choices, napw
 0   -0.507     0.000 CONT 1
 1   -0.355     0.000 CONT 1
 1   -4.866     0.002 CONT 1
 2   -0.276     0.000 CONT 1
 -.39071   4   0      global e-param with N other choices, napw
 0   -0.503     0.000 CONT 1
 1   -0.354     0.000 CONT 1
 1   -4.864     0.002 CONT 1
 2   -0.274     0.000 CONT 1
 -.39071   4   0      global e-param with N other choices, napw
 0   -0.505     0.000 CONT 1
 1   -0.353     0.000 CONT 1
 1   -4.865     0.002 CONT 1
 2   -0.280     0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       5.0      emin/emax window

I then run the following jobscript file.

#!/bin/bash
#PBS -l walltime=12:00:00
#PBS -l vmem=8000MB
#PBS -l jobfs=2000MB
#PBS -l software=wien2k
#PBS -l ncpus=8
#PBS -wd

module load wien2k/07
export SCRATCH=$PBS_JOBFS
export MPI_GROUP_MAX=128

KPOINTS=8

echo $KPOINTS:`hostname`:$PBS_NCPUS > .machines
x lapw1 -p
x lapw2 -fermi
x optic -p


LAPW1 then crashes with the following message
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Mon Mar 12 09:25:42 EST 2007
**  check ERROR FILES!
 SEP INFO =            5
 'SECLR4' - SYEVX (Scalapack/LAPACK) failed.

This only happens on parallel processes, and the error can be avoided by
reducing the energy parameters on the last line of case.in1. For
instance, I get the error with a 6 atom slab going from -9 to 7 eV, but
not -9 to 5 eV. Can anyone help me out with this?
I've looked in the mailing list, and I find a lot of references to a
'SECLR4' - POTRF error but not this one.

Thanks
Bob Burgess
University of Newcastle