Pittsburgh Supercomputing Center

#!/bin/csh
#PBS -l ncpus=16
#PBS -l walltime=30:00
#PBS -o example01.out
#PBS -j oe
#PBS -q debug

# turn on echo
set echo

#move to  directory where input files are
cd $HOME/qe/examples/example01

# set up the module command
source /usr/share/modules/init/csh

# load the QuantumEspresso module
module load QuantumEspresso

# set the needed environment variables
# All binaries are in /bin subdirectory of $QuantumEspresso (defined when
#  the module is loaded)
setenv BIN_DIR $QuantumEspresso/bin

# You must have your own copies of the pseudopotential files
# You can get them from http://www.quantum-espresso.org/pseudo.php
# Define $PSEUDO_DIR to be where you stored them
setenv PSEUDO_DIR ~/qe/pseudo

# Define the TMP_DIR to be $SCRATCH
setenv TMP_DIR $SCRATCH

# Define where the input files are stored
setenv  INPUTS ~/qe/examples/example01/inputs

# Define where to write the output files
setenv OUTPUTS ~/qe/examples/example01/outputs

# turn off echo
unset echo

echo "" 
echo "This example shows how to use pw.x to calculate the total energy and"
echo "the band structure of four simple systems: Si, Al, Cu, Ni."

# required executables and pseudopotentials for this example
# BIN LIST="pw.x bands.x"
# PSEUDO LIST="Si.pz-vbc.UPF Al.pz-vbc.UPF Cu.pz-d-rrkjus.UPF Ni.pz-nd-rrkjus.UPF"

echo
echo "  executables directory: $BIN_DIR"
echo "  pseudo directory:      $PSEUDO_DIR"
echo "  temporary directory:   $TMP_DIR"
echo "  input file directory: $INPUTS"
echo "  output file directory: $OUTPUTS"


# self-consistent calculation
echo "  running the scf calculation for Si...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x  < $INPUTS/si.scf.david.in > $OUTPUTS/si.scf.david.out
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x  < $INPUTS/si.scf.cg.in > $OUTPUTS/si.scf.cg.out

echo "done"

# band structure calculation along delta, sigma and lambda lines
echo "Running the band-structure calculation for Si...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/si.band.david.in > $OUTPUTS/si.band.david.out

echo "done"

echo "  running the symmetry analysis for Si bands...\c"
       mpirun -np $PBS_NCPUS $BIN_DIR/bands.x < $INPUTS/si.bands.in > $OUTPUTS/si.bands.out

    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/si.band.cg.in > $OUTPUTS/si.band.cg.out
echo "done"

# self-consistent calculation
echo "  running the scf calculation for Al...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/al.scf.david.in > $OUTPUTS/al.scf.david.out

    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/al.scf.cg.in > $OUTPUTS/al.scf.cg.out

echo "done"

# band structure calculation along delta, sigma and lambda lines
 echo "  running the band-structure calculation for Al...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/al.band.david.in > $OUTPUTS/al.band.david.out

    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/al.band.cg.in > $OUTPUTS/al.band.cg.out

echo "done"

# self-consistent calculation

echo "  running the scf calculation for Cu...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/cu.scf.david.in > $OUTPUTS/cu.scf.david.out

    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/cu.scf.cg.in > $OUTPUTS/cu.scf.cg.out

echo "done"

# band structure calculation along delta, sigma and lambda lines

echo "  running the band-structure calculation for Cu...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/cu.band.david.in > $OUTPUTS/cu.band.david.out

echo "  running the symmetry analysis for Cu bands...\c"
       mpirun -np $PBS_NCPUS $BIN_DIR/bands.x < $INPUTS/cu.bands.in > $OUTPUTS/cu.bands.out

echo "  running the band-structure calculation for Cu... using cu.band.cg.in...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/cu.band.cg.in > $OUTPUTS/cu.band.cg.out

echo "done"

# self-consistent calculation
echo "  running the scf calculation for Ni...\c"
    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/ni.scf.david.in > $OUTPUTS/ni.scf.david.out

    mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/ni.scf.cg.in > $OUTPUTS/ni.scf.cg.out

echo "done"

# band structure calculation along delta, sigma and lambda lines
 echo "  running the band-structure calculation for Ni...\c"
 mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/ni.band.david.in > $OUTPUTS/ni.band.david.out

 mpirun -np $PBS_NCPUS $BIN_DIR/pw.x < $INPUTS/ni.band.cg.in > $OUTPUTS/ni.band.cg.out

echo "done"