[QE-users] Error when computing the band structure

[Kenan Song]

Dear All,

I tried to compute the band structure but received error information.

Here is my input file.

&bands
prefix='Bulk_Co3Sn2S2',
outdir='./',
filband='band.dat'
no_overlap=.true.
/

Here is the error file.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a
      JOBID       USER ACCOUNT           NAME  ST REASON
START_TIME                TIME  TIME_LEFT NODES
songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> cat nscf_band.out
     Program BANDS v.6.5 starts on  4Jun2020 at  4:22:14
     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote
     Parallel version (MPI), running on   256 processors
     MPI processes distributed on     8 nodes
     R & G space division:  proc/nbgrp/npool/nimage =     256
     Reading xml data from directory:
     ./Bulk_Co3Sn2S2.save/
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_xml_file (1):
     fatal error reading xml file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

Here is script that I use for the job submission.

#!/bin/bash
#SBATCH --partition=workq
#SBATCH --job-name="espresso"
#SBATCH --nodes=8
#SBATCH --time=24:00:00
#SBATCH --exclusive
#SBATCH --err=std.err
#SBATCH --output=std.out
#----------------------------------------------------------#
#export ESPRESSO_USE="" # This is the default
#export ESPRESSO_USE=_scalapack # This is the scalapack version
module load espresso/6.5
export OMP_NUM_THREADS=1
#----------------------------------------------------------#
echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}
#----------------------------------------------------------#
srun --ntasks=256 --hint=nomultithread --ntasks-per-node=32
--ntasks-per-socket=16 --ntasks-per-core=1 --mem-bind=v,local
/sw/xc40cle7/espresso/6.5/cle7_intel19.0.1/qe-6.5/bin/bands.x < nscf_band.in
> nscf_band.out
rm -r pr.*

I have my data-file-schema.xml file in .save folder so I do not know why
the code could not find this file.

Would anyone please provide some solutions? Thank you very much.

Kind regards,

Kieran

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