[QE-users] Regarding bands Calculation

[Satyasiban Dash ph19d005]

#!/bin/bash
#PBS -o logfile.log
#PBS -e errorfile.err
#PBS -l walltime=24:00:00
#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.bands.in << EOF

$PBS_O_WORKDIR, $tempdir

&BANDS

 outdir = '/lfs/usrhome/phd/ph19d005/scratch/job111138'
 prefix = '$pref'
 lsym   =  .true
 spin_component = 1
! spin_component = 2
 fillband =  'new_bands.dat'

/

EOF
###########################################################

mpiexec.hydra -np 100 -genv OMP_NUM_THREADS=1 -genv I_MPI_PIN=1 -genv
I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/bands.x < job$
tpdir.bands.in > job$tpdir.bands.out

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

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



On Sat, Jan 23, 2021 at 4:16 PM Satyasiban Dash ph19d005 <
ph19d005 at smail.iitm.ac.in> wrote:

> Dear members,
>  I am traying to calculate the band structure but it was crash ,I am
> attaching the band,x input file please take a look and suggest.
>
> Thank You.
>
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