<div dir="ltr"><div>Looks clear to me:</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>     Message from routine qexsd_readschema :</div>     xml data file job101290/aiida.save/data-file-schema.xml not found</blockquote><div><br></div><div>Your nscf job is not finding the needed data from the scf job</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 8, 2021 at 10:48 AM Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in">ph19d005@smail.iitm.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Derar Experts,<div>I am doing a nscf calculation for dos in cluster. I am able to get proper scf calculation using the same path and input file but when am changing it to nscf ,its crashing. Please suggest what is wrong?</div><div><br></div><div>I am attaching both submission script and out put.#!/bin/bash</div>#PBS -o logfile.log<br>#PBS -e errorfile.err<br>#PBS -l walltime=48:00:00<br>#PBS -l select=10:ncpus=10<br>#PBS -l pmem=20GB<br>tpdir=`echo $PBS_JOBID | cut -f 1 -d .`<br>tempdir=$HOME/scratch/job$tpdir<br>mkdir -p $tempdir<br>cd $tempdir<br>cp -R $PBS_O_WORKDIR/* $tempdir<br><br>#######################<br><br>pref='aiida'<br><br>##############################<br><br>cat > job$<a href="http://tpdir.pw.in" target="_blank">tpdir.pw.in</a> << EOF<br><br>$PBS_O_WORKDIR, $tempdir<br><br> &CONTROL<br>  calculation = 'nscf'<br>  etot_conv_thr =   2.0000000000d-04<br>  forc_conv_thr =   1.0000000000d-04<br>  outdir = 'job$tpdir'<br>  prefix = '$pref'<br>  pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo'<br>  !tprnfor = .true.<br>  !tstress = .true.<br>  !verbosity = 'high'<br>/<br>&SYSTEM<br>  degauss =   1.4699723600d-02<br>  ecutrho =   1.0800000000d+03<br>  ecutwfc =   9.0000000000d+01<br>  ibrav = 0<br>  nat = 20<br>  nspin = 2<br>  ntyp = 3<br>  occupations = 'tetrahedra'<br> <br>  starting_magnetization(1) =   4.5454545455d-01<br>  starting_magnetization(2) =   3.3333333333d-01<br>  starting_magnetization(3) =   1.0000000000d-01<br>/<br>&ELECTRONS<br>  conv_thr =   4.0000000000d-09<br>  electron_maxstep = 200<br>  mixing_beta =   4.0000000000d-01<br>/<br><br><br>ATOMIC_SPECIES<br>La     138.9055 La.GGA-PBESOL-paw.UPF<br>Mn     54.938 mn_pbesol_v1.5.uspp.F.UPF<br>O      15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF<br>ATOMIC_POSITIONS crystal<br>La           0.4888490000       0.0575960000       0.2500000000 <br>La           0.5111510000       0.9424040000       0.7500000000 <br>La           0.0111510000       0.5575960000       0.2500000000 <br>La           0.9888490000       0.4424040000       0.7500000000 <br>Mn           0.0000000000       0.0000000000       0.0000000000 <br>Mn           0.0000000000       0.0000000000       0.5000000000 <br>Mn           0.5000000000       0.5000000000       0.5000000000 <br>Mn           0.5000000000       0.5000000000       0.0000000000 <br>O            0.5867840000       0.4789690000       0.2500000000 <br>O            0.4132160000       0.5210300000       0.7500000000 <br>O            0.9132160000       0.9789700000       0.2500000000 <br>O            0.0867840000       0.0210310000       0.7500000000 <br>O            0.2190230000       0.3100200000       0.0439030000 <br>O            0.7809770000       0.6899790000       0.5439030000 <br>O            0.7809770000       0.6899790000       0.9560970000 <br>O            0.2190230000       0.3100200000       0.4560970000 <br>O            0.2809770000       0.8100210000       0.4560970000 <br>O            0.7190230000       0.1899790000       0.9560970000 <br>O            0.7190230000       0.1899790000       0.5439030000 <br>O            0.2809770000       0.8100210000       0.0439030000 <br>K_POINTS automatic<br>12 12 10 0 0 0<br>CELL_PARAMETERS angstrom<br>      5.5859960000       0.0000000000       0.0000000000<br>      0.0000000000       5.8714300000       0.0000000000<br>      0.0000000000       0.0000000000       7.7774200000<br>EOF<br><br>###########################################################<br><br>mpiexec.hydra -np 400 -genv OMP_NUM_THREADS=1 -genv I_MPI_PIN=1 -genv I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/pw.x < job$<a href="http://tpdir.pw.in" target="_blank">tpdir.pw.in</a> > job$tpdir.pw.out<br><br>################################################################<br><br>mv ../job$tpdir/job$<a href="http://tpdir.pw.in" target="_blank">tpdir.pw.in</a> $PBS_O_WORKDIR/.<br>mv ../job$tpdir/job$tpdir.pw.out $PBS_O_WORKDIR/.<br></div>
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