[QE-users] Regarding nscf calculation

[Satyasiban Dash ph19d005]

Derar Experts,
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?

I am attaching both submission script and out put.#!/bin/bash
#PBS -o logfile.log
#PBS -e errorfile.err
#PBS -l walltime=48:00:00
#PBS -l select=10:ncpus=10
#PBS -l pmem=20GB
tpdir=`echo $PBS_JOBID | cut -f 1 -d .`
tempdir=$HOME/scratch/job$tpdir
mkdir -p $tempdir
cd $tempdir
cp -R $PBS_O_WORKDIR/* $tempdir

#######################

pref='aiida'

##############################

cat > job$tpdir.pw.in << EOF

$PBS_O_WORKDIR, $tempdir

 &CONTROL
  calculation = 'nscf'
  etot_conv_thr =   2.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = 'job$tpdir'
  prefix = '$pref'
  pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo'
  !tprnfor = .true.
  !tstress = .true.
  !verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   1.0800000000d+03
  ecutwfc =   9.0000000000d+01
  ibrav = 0
  nat = 20
  nspin = 2
  ntyp = 3
  occupations = 'tetrahedra'

  starting_magnetization(1) =   4.5454545455d-01
  starting_magnetization(2) =   3.3333333333d-01
  starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   4.0000000000d-09
  electron_maxstep = 200
  mixing_beta =   4.0000000000d-01
/


ATOMIC_SPECIES
La     138.9055 La.GGA-PBESOL-paw.UPF
Mn     54.938 mn_pbesol_v1.5.uspp.F.UPF
O      15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
La           0.4888490000       0.0575960000       0.2500000000
La           0.5111510000       0.9424040000       0.7500000000
La           0.0111510000       0.5575960000       0.2500000000
La           0.9888490000       0.4424040000       0.7500000000
Mn           0.0000000000       0.0000000000       0.0000000000
Mn           0.0000000000       0.0000000000       0.5000000000
Mn           0.5000000000       0.5000000000       0.5000000000
Mn           0.5000000000       0.5000000000       0.0000000000
O            0.5867840000       0.4789690000       0.2500000000
O            0.4132160000       0.5210300000       0.7500000000
O            0.9132160000       0.9789700000       0.2500000000
O            0.0867840000       0.0210310000       0.7500000000
O            0.2190230000       0.3100200000       0.0439030000
O            0.7809770000       0.6899790000       0.5439030000
O            0.7809770000       0.6899790000       0.9560970000
O            0.2190230000       0.3100200000       0.4560970000
O            0.2809770000       0.8100210000       0.4560970000
O            0.7190230000       0.1899790000       0.9560970000
O            0.7190230000       0.1899790000       0.5439030000
O            0.2809770000       0.8100210000       0.0439030000
K_POINTS automatic
12 12 10 0 0 0
CELL_PARAMETERS angstrom
      5.5859960000       0.0000000000       0.0000000000
      0.0000000000       5.8714300000       0.0000000000
      0.0000000000       0.0000000000       7.7774200000
EOF

###########################################################

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$
tpdir.pw.in > job$tpdir.pw.out

################################################################

mv ../job$tpdir/job$tpdir.pw.in $PBS_O_WORKDIR/.
mv ../job$tpdir/job$tpdir.pw.out $PBS_O_WORKDIR/.
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