quantum-espresso/GWW/examples/example03/run_example

#!/bin/sh

###
### Initial file from QE modified by
### G. Stenuit (06/08/2009)
###

# run from directory where this script is
cd `dirname $0`
EXAMPLE_DIR=`pwd`

# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use projwfc.x to compute"
$ECHO "the orbital decomposition of the total DOS from GWA energies"

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x projwfc.x"
PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# check if bands.dat exist !
if test ! -r ../../example01/results/ch4-bands.dat ; then
      $ECHO
      $ECHO "ERROR: ../../example01/results/bands.dat not existent or not readable"
      $ECHO "Please run example01 FIRST !!"
      $ECHO "Aborting"
      exit 1
fi
$ECHO " done"


# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running projwfc.x as: $PROJWFC_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"

# self-consistent calculation at Gamma
    cat > methane_scf.in << EOF
&control
    calculation = 'scf',
    restart_mode='from_scratch',
    prefix='ch4',
    tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  1,
    celldm(1) =15.0,
    nat=5,
    ntyp= 2,
    ecutwfc =40.0,
 /
 &electrons
    diagonalization='cg'
    mixing_beta = 0.5,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 H  1.0   H.pz-vbc.UPF
 C  12.0  C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H        1.198204546   1.198204546   1.198204546
H       -1.198204546  -1.198204546   1.198204546
H        1.198204546  -1.198204546  -1.198204546
H       -1.198204546   1.198204546  -1.198204546
C        0.000000000   0.000000000   0.000000000
EOF
$ECHO "  running the scf calculation for methane molecule...\c"
$PW_COMMAND < methane_scf.in > methane_scf.out
check_failure $?
$ECHO " done"


# non self-consistent calculation at Gamma
    cat > methane_nscf.in << EOF
&control
    calculation = 'nscf',
    restart_mode='from_scratch',
    prefix='ch4',
    tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  1,
    celldm(1) =15.0,
    nat=5,
    ntyp= 2,
    ecutwfc =40.0,
    nbnd=5
 /
 &electrons
    diagonalization='cg'
    mixing_beta = 0.5,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 H  1.0   H.pz-vbc.UPF
 C  12.0  C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H        1.198204546   1.198204546   1.198204546
H       -1.198204546  -1.198204546   1.198204546
H        1.198204546  -1.198204546  -1.198204546
H       -1.198204546   1.198204546  -1.198204546
C        0.000000000   0.000000000   0.000000000
EOF
$ECHO "  running the non scf calculation for methane molecule...\c"
$PW_COMMAND < methane_nscf.in > methane_nscf.out
check_failure $?
$ECHO " done"

# copy the bands.dat file from example01
$ECHO "Copy the bands.dat file generated in example01 ...\c"
cp ../../example01/results/ch4-bands.dat bands.dat

# projwfc calculation at Gamma
cat > methane.pdos_pp.in << EOF
&projwfc
   outdir='$TMP_DIR/'
   prefix='ch4'
   lgww=.true.
   Emin=-30.0, Emax=5.0, DeltaE=0.05,
   ngauss=0, degauss=0.01559
/
EOF
$ECHO "  running the projwfc calculation at Gamma for C6H6...\c"
$PROJWFC_COMMAND < methane.pdos_pp.in > methane.pdos_pp.out
check_failure $?
$ECHO " done"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR: done"