[Wien] Problem with sbatch job

[Neeraj Kulhari]

Dear Team,
I am working with WIEN2k on HPC. While I am running commands on the
terminal it is working fine. But when I am submitting the job script, I am
getting pbe.scf but it just contains commands used for running lapw. I am
pasting my job script.
I am stuck with that.
Thanks and regards
#!/bin/bash
#SBATCH --time=00:30:00        # Walltime in hh:mm:ss    ! keep small time
#SBATCH --nodes=1              # Number of nodes   ! Keep it 4 but we can
change as per job conditions
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=2      # Number of OpenMP threads for each MPI
process/rank  ! Do not change
#SBATCH --mem=300000           # Per nodes memory request (MB),  max mem is
375GB  ! Do not change
#SBATCH --account=*  # no change
#SBATCH --job-name=relax           # change it as per case
#SBATCH --partition=g100_usr_prod    # do not change
#module load wien2k
export OMP_NUM_THREADS=4

case=pbe
# Use , as list seperator
IFS=','
# Convert string to array
hcpus=($SLURM_JOB_CPUS_PER_NODE)
unset IFS

declare -a conv

# Expand compressed slurm array
for cpu in ${hcpus[@]}; do
     if [[ $cpu =~ (.*)\((.*)x\) ]]; then
# found compressed value
value=${BASH_REMATCH[1]}
factor=${BASH_REMATCH[2]}
for j in $(seq 1 $factor); do
   conv=( ${conv[*]} $value )
done
     else
conv=( ${conv[*]} $cpu )
     fi
done

# Build .machines file
rm -f .machines

nhost=0

echo ${conv[@]};

IFS=','
for node in $SLURM_NODELIST
do
    declare -i cpuspernode=${conv[$nhost]};
    for ((i=0; i<${cpuspernode}; i++))
    do
echo 1:$node >> .machines
    done
    let nhost+=1
done

echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

# .machines file complete

# Run your caclulation
# case name = directory name
case=${PWD##*/}

# change editor settings
EDITOR2=$EDITOR # save settings
export EDITOR=cat # prevent opening files for editing

# initialization
#cp /path/to/mstar/test_files/W2k/Si.struct ${case}.struct

# run SCF without SOC
#run_lapw -ec 0.0001 -cc 0.001 -p
#run_lapw -ec 0.00001 -p -cc 0.001 -i 400 -fc 0.5 -dftd3 -min -NI
#cp -rf ../pbe ../pbe_scf

#echo "100" > kgenpt
#echo "0" >> kgenpt
#x_lapw kgen  < kgenpt


#FER=$(grep :FER $case.scf | tail -n 1 | awk '{print $10}')
#sed -i 's/0.xxxx/'$FER'/g' $case.insp


x_lapw lapw1 -p
x_lapw lapw2 -fermi  -p
x_lapw optic  -p
x_lapw joint -p
x_lapw kram -p

x_lapw lapw1 -band -p
x_lapw lapw2 -band -qtl -p
x_lapw spaghetti -p

x_lapw lapw1 -p
x_lapw lapw2 -qtl -p
x_lapw tetra -p
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