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@cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a JOBID USER ACCOUNT NAME ST REASON START_TIME TIME TIME_LEFT NODES songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% songk0a@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 -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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