<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear All,</div><div><br></div><div>I tried to compute the band structure but received error information.</div><div><br></div><div>Here is my input file.</div><div><br></div><div>&bands<br>prefix='Bulk_Co3Sn2S2',<br>outdir='./',<br>filband='band.dat'<br>no_overlap=.true.<br>/</div><div><br></div><div>Here is the error file.</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a<br>      JOBID       USER ACCOUNT           NAME  ST REASON    START_TIME                TIME  TIME_LEFT NODES<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat nscf_band.out</div><div>     Program BANDS v.6.5 starts on  4Jun2020 at  4:22:14</div><div>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div>     Parallel version (MPI), running on   256 processors</div><div>     MPI processes distributed on     8 nodes<br>     R & G space division:  proc/nbgrp/npool/nimage =     256</div><div>     Reading xml data from directory:</div><div>     ./Bulk_Co3Sn2S2.save/</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_xml_file (1):<br>     fatal error reading xml file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     stopping ...</div><div><br></div><div>Here is script that I use for the job submission.</div><div><br></div><div>#!/bin/bash<br>#SBATCH --partition=workq<br>#SBATCH --job-name="espresso"<br>#SBATCH --nodes=8<br>#SBATCH --time=24:00:00<br>#SBATCH --exclusive<br>#SBATCH --err=std.err<br>#SBATCH --output=std.out<br>#----------------------------------------------------------#<br>#export ESPRESSO_USE="" # This is the default<br>#export ESPRESSO_USE=_scalapack # This is the scalapack version<br>module load espresso/6.5<br>export OMP_NUM_THREADS=1<br>#----------------------------------------------------------#<br>echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}<br>#----------------------------------------------------------#<br>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 < <a href="http://nscf_band.in">nscf_band.in</a> > nscf_band.out<br>rm -r pr.*<br></div><div><br></div><div>I have my data-file-schema.xml file in .save folder so I do not know why the code could not find this file.</div><div><br></div><div>Would anyone please provide some solutions? Thank you very much.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kieran</div></div></div></div></div></div>

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