From 9edaaa1387b768110f200eefbefe43334a75366c Mon Sep 17 00:00:00 2001
From: marsamos <marsamos@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 7 Aug 2009 12:15:03 +0000
Subject: [PATCH] GWW examples added to the repository

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5835 c92efa57-630b-4861-b058-cf58834340f0
---
 examples/GWW_examples/README                |  13 +
 examples/GWW_examples/example01/run_example | 197 ++++++++++
 examples/GWW_examples/example02/run_example | 403 ++++++++++++++++++++
 examples/GWW_examples/example03/run_example | 210 ++++++++++
 4 files changed, 823 insertions(+)
 create mode 100644 examples/GWW_examples/README
 create mode 100755 examples/GWW_examples/example01/run_example
 create mode 100755 examples/GWW_examples/example02/run_example
 create mode 100755 examples/GWW_examples/example03/run_example

diff --git a/examples/GWW_examples/README b/examples/GWW_examples/README
new file mode 100644
index 000000000..0f38a7f90
--- /dev/null
+++ b/examples/GWW_examples/README
@@ -0,0 +1,13 @@
+to run examples do
+
+./run_example 
+
+from the following directories: 
+
+example01 computes the GW quasi-particle energies in C6H6 (Benzene molecule) 
+
+example02 computes the GW quasi-particle energies in bulk Si (extended system)
+
+example03 computes the orbital decomposition of the total GWW density of states in C6H6 (Benzene molecule)
+
+Joe, 05/08/2009
diff --git a/examples/GWW_examples/example01/run_example b/examples/GWW_examples/example01/run_example
new file mode 100755
index 000000000..0ead2cbf8
--- /dev/null
+++ b/examples/GWW_examples/example01/run_example
@@ -0,0 +1,197 @@
+#!/bin/sh
+
+###
+### Initial file from QE modified by
+### G. Stenuit (06/08/2009)
+###
+
+# run from directory where this script is
+cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
+EXAMPLE_DIR=`pwd`
+
+# check whether ECHO has the -e option
+if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
+
+# function to test the exit status of a job
+. ../../check_failure.sh
+
+$ECHO
+$ECHO "$EXAMPLE_DIR : starting"
+$ECHO
+$ECHO "This example shows how to use pw.x, pw4gww.x and gww.x to compute"
+$ECHO "the quasi-particle energies in C6H6 (benzene) molecule"
+
+# set the needed environment variables
+. ../../environment_variables
+
+# required executables and pseudopotentials
+BIN_LIST="pw.x pw4gww.x gww.x"
+PSEUDO_LIST="C.pbe-rrkjus.UPF H.pbe-rrkjus.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"
+
+# how to run executables
+PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
+PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
+GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.x $PARA_POSTFIX"
+$ECHO
+$ECHO "  running pw.x as: $PW_COMMAND"
+$ECHO "  running pw4gww.x as: $PW4GWW_COMMAND"
+$ECHO "  running gww.x as: $GWW_COMMAND"
+$ECHO
+
+# clean TMP_DIR
+$ECHO "  cleaning $TMP_DIR...\c"
+rm -rf $TMP_DIR/*
+$ECHO " done"
+
+# self-consistent calculation at Gamma
+cat > benzene.scf.in << EOF
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir = '$PSEUDO_DIR/',
+    prefix='benzene'
+    outdir='$TMP_DIR/'
+ /
+ &system
+    ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
+    nat=  12, ntyp= 2,
+    ecutwfc = 25.0, nosym=.true., nbnd = 115
+    ecutrho= 200.d0
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-10,
+    mixing_beta = 0.5,
+    startingwfc='random',
+ /
+ATOMIC_SPECIES
+ C  1. C.pbe-rrkjus.UPF 
+ H   1.  H.pbe-rrkjus.UPF
+ATOMIC_POSITIONS {bohr}
+C   1.321864  2.289536  0.000
+C  -1.321864  2.289536  0.000
+C  -2.643728  0.000000  0.000
+C  -1.321865 -2.289535  0.000
+C   1.321864 -2.289536  0.000
+C   2.643728 -0.000001  0.000
+H   2.362159  4.091379  0.000
+H  -2.362158  4.091379  0.000
+H  -4.724317  0.000001  0.000
+H  -2.362160 -4.091378  0.000
+H   2.362158 -4.091379  0.000
+H   4.724317 -0.000001  0.000
+EOF
+$ECHO "  running the scf calculation for benzene molecule...\c"
+$PW_COMMAND < benzene.scf.in > benzene.scf.out
+check_failure $?
+$ECHO " done"
+
+# pw4gww calculation at Gamma
+cat > benzene.pw4gww.in << EOF
+&inputpw4gww    
+    prefix='benzene'
+    outdir='$TMP_DIR/',
+    lwannier=.true.,
+    cutoff_wpr_vc = 0.1d0
+    num_nbnd_first = 50
+    num_nbndv=15
+    num_nbnds=20
+    l_truncated_coulomb=.true.
+    truncation_radius=10d0
+    restart_gww=-1
+    numw_prod=1
+    cprim_first=1
+    cprim_last=20
+    cutoff_products=0.1
+    l_polarization_analysis=.true.
+    cutoff_polarization=0.1
+ /
+EOF
+$ECHO "  running the pw4gww calculation at Gamma for C6H6...\c"
+$PW4GWW_COMMAND < benzene.pw4gww.in > benzene.pw4gww.out
+$ECHO " done"
+
+# GWW calculation 
+cat > inputgww << EOF
+&inputgww
+ggwin%n=79,
+ggwin%n_fit=120,
+ggwin%tau=10.,
+ggwin%max_i=20,
+ggwin%prefix='benzene'
+ggwin%num_rows=50
+ggwin%starting_point=1
+ggwin%ending_point=7
+ggwin%fit_maxiter=1000
+ggwin%n_max_minpack=10000
+ggwin%lnonorthogonal=.false.
+ggwin%lconduction=.true.
+ggwin%grid_time=2
+ggwin%grid_freq=2
+ggwin%omega=20
+ggwin%omega_fit=20
+ggwin%n_grid_fit=240
+ggwin%i_min=1
+ggwin%i_max=20
+ggwin%l_head_epsilon=.false.
+ggwin%w_divergence=0
+ggwin%l_wing_epsilon=.false.
+/
+EOF
+$ECHO "  running the GWW calculation for C6H6...\c"
+$GWW_COMMAND < inputgww
+#check_failure $?
+$ECHO " done"
+
+
+# clean TMP_DIR
+$ECHO "  cleaning $TMP_DIR...\c"
+rm -rf $TMP_DIR/*
+$ECHO " done"
+
+$ECHO
+$ECHO "$EXAMPLE_DIR: done"
diff --git a/examples/GWW_examples/example02/run_example b/examples/GWW_examples/example02/run_example
new file mode 100755
index 000000000..6fc4afa67
--- /dev/null
+++ b/examples/GWW_examples/example02/run_example
@@ -0,0 +1,403 @@
+#!/bin/sh
+
+###
+### Initial file from QE modified by
+### G. Stenuit (06/08/2009)
+###
+
+# run from directory where this script is
+cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
+EXAMPLE_DIR=`pwd`
+
+# check whether ECHO has the -e option
+if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
+
+# function to test the exit status of a job
+. ../../check_failure.sh
+
+$ECHO
+$ECHO "$EXAMPLE_DIR : starting"
+$ECHO
+$ECHO "This example shows how to use pw.x, head.x, pw4gww.x and gww.x to compute"
+$ECHO "the quasi-particle energies in an extended system such as bulk Si"
+
+# set the needed environment variables
+. ../../environment_variables
+
+# required executables and pseudopotentials
+BIN_LIST="pw.x head.x pw4gww.x gww.x"
+PSEUDO_LIST="Si.pz-rrkj.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" ; do
+    if test ! -d $DIR ; then
+        mkdir $DIR
+    fi
+done
+
+# 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"
+
+# how to run executables
+PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
+HEAD_COMMAND="$PARA_PREFIX $BIN_DIR/head.x $PARA_POSTFIX"
+PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
+GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.x $PARA_POSTFIX"
+$ECHO
+$ECHO "  running pw.x as: $PW_COMMAND"
+$ECHO "  running pw4gww.x as: $PW4GWW_COMMAND"
+$ECHO "  running gww.x as: $GWW_COMMAND"
+$ECHO
+
+# clean TMP_DIR
+$ECHO "  cleaning $TMP_DIR , $EXAMPLE_DIR/HEAD , $EXAMPLE_DIR/EXCHANGE, $EXAMPLE_DIR/WANNIER \c"
+rm -rf $TMP_DIR/*
+rm -rf $EXAMPLE_DIR/HEAD
+rm -rf $EXAMPLE_DIR/EXCHANGE
+rm -rf $EXAMPLE_DIR/WANNIER
+$ECHO " done"
+
+### HEAD part...
+for DIR in "$EXAMPLE_DIR/HEAD" ; do
+    if test ! -d $DIR ; then
+        mkdir $DIR
+    fi
+done
+cd $EXAMPLE_DIR/HEAD
+
+# self-consistent calculation at Gamma
+cat > si8_scf_head.in << EOF
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir = '$PSEUDO_DIR/',
+    prefix='si'
+    outdir='$TMP_DIR/'
+/
+ &system
+    ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
+    nat=  8, ntyp= 1,
+    ecutwfc = 18.0, nosym=.false.
+ /
+ &electrons
+    diagonalization='david',
+    conv_thr =  1.0d-10,
+    mixing_beta = 0.5,
+    startingwfc='random',
+ /
+ATOMIC_SPECIES
+ Si  1. Si.pz-rrkj.UPF 
+ATOMIC_POSITIONS (crystal)
+Si 0.00000 0.00000 0.00000
+Si 0.50000 0.50000 0.00000
+Si 0.00000 0.50000 0.50000
+Si 0.50000 0.00000 0.50000
+Si 0.25000 0.25000 0.25000
+Si 0.75000 0.75000 0.25000
+Si 0.75000 0.25000 0.75000
+Si 0.25000 0.75000 0.75000
+K_POINTS (automatic)
+4 4 4 1 1 1
+EOF
+$ECHO "  running the scf calculation for bulk Si (HEAD part)...\c"
+$PW_COMMAND < si8_scf_head.in > si8_scf_head.out 
+check_failure $?
+$ECHO " done"
+
+# ph calculation at Gamma
+cat > si8_ph_head.in << EOF
+phonons of Si at Gamma
+ &inputph
+  tr2_ph=1.d-4,
+  prefix='si',
+  outdir='$TMP_DIR/',
+  epsil=.false.,
+  amass(1)=28.08,
+  fildyn='si.dynG',
+  recover=.false.
+  trans=.false.
+  l_head=.true.
+  omega_gauss=20.
+  n_gauss=79
+  grid_type=2
+  niter_ph=1
+ /
+0.0 0.0 0.0
+EOF
+$ECHO "  running the phonon calculation at Gamma for computating the head of bulk Si...\c"
+$HEAD_COMMAND < si8_ph_head.in > si8_ph_head.out 
+$ECHO " done"
+
+cd $EXAMPLE_DIR
+### HEAD part...
+for DIR in "$EXAMPLE_DIR/EXCHANGE" ; do
+    if test ! -d $DIR ; then
+        mkdir $DIR
+    fi
+done
+cd $EXAMPLE_DIR/EXCHANGE
+
+# self-consistent calculation at Gamma
+cat > si8_scf_exchange.in << EOF
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir='$PSEUDO_DIR/',
+    prefix='si'
+    outdir='$TMP_DIR/'
+/
+ &system
+    ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
+    nat= 8, ntyp= 1,
+    ecutwfc = 18.0, nbnd = 200, nosym=.true.
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-8,
+    mixing_beta = 0.5,
+    startingwfc='random',
+ /
+ATOMIC_SPECIES
+ Si  1. Si.pz-rrkj.UPF 
+ATOMIC_POSITIONS (crystal)
+Si 0.00000 0.00000 0.00000
+Si 0.50000 0.50000 0.00000
+Si 0.00000 0.50000 0.50000
+Si 0.50000 0.00000 0.50000
+Si 0.25000 0.25000 0.25000
+Si 0.75000 0.75000 0.25000
+Si 0.75000 0.25000 0.75000
+Si 0.25000 0.75000 0.75000
+K_POINTS (automatic)
+4 4 4 0 0 0
+EOF
+$ECHO "  running the scf calculation for bulk Si (EXCHANGE part)...\c"
+$PW_COMMAND < si8_scf_exchange.in > si8_scf_exchange.out
+check_failure $?
+$ECHO " done"
+
+# pw4gww calculation at Gamma for computing the exchange energies
+cat > si8_exchange.in << EOF
+&inputpw4gww
+    prefix='si'
+    outdir='$TMP_DIR/',
+    lwannier=.false.
+    l_exchange=.true.
+    num_nbndv=16
+    num_nbnds=20
+    l_truncated_coulomb=.true.
+    truncation_radius=20.52
+    omega_gauss=20.
+    tau_gauss=10.d0
+    n_gauss=79
+    grid_type=2
+    restart_gww=-1
+/
+EOF
+$ECHO "  running the pw4gww calculation at Gamma for computating the exchange energies of bulk Si...\c"
+$PW4GWW_COMMAND < si8_exchange.in > si8_exchange.out
+$ECHO " done"
+
+cd $EXAMPLE_DIR
+### HEAD part...
+for DIR in "$EXAMPLE_DIR/WANNIER" ; do
+    if test ! -d $DIR ; then
+        mkdir $DIR
+    fi
+done
+cd $EXAMPLE_DIR/WANNIER
+
+# self-consistent calculation with kpoints 
+cat > si8_scf_kpt_wannier.in << EOF
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir='$PSEUDO_DIR/',
+    prefix='si'
+    outdir='$TMP_DIR/'
+/
+ &system
+    ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
+    nat= 8, ntyp= 1,
+    ecutwfc = 18.0, nosym=.true.
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-8,
+    mixing_beta = 0.5,
+    startingwfc='random',
+ /
+ATOMIC_SPECIES
+ Si  1. Si.pz-rrkj.UPF 
+ATOMIC_POSITIONS (crystal)
+Si 0.00000 0.00000 0.00000
+Si 0.50000 0.50000 0.00000
+Si 0.00000 0.50000 0.50000
+Si 0.50000 0.00000 0.50000
+Si 0.25000 0.25000 0.25000
+Si 0.75000 0.75000 0.25000
+Si 0.75000 0.25000 0.75000
+Si 0.25000 0.75000 0.75000
+K_POINTS (automatic)
+4 4 4 1 1 1 
+EOF
+$ECHO "  running the scf calculation with kpoints for bulk Si (WANNIER part)...\c"
+$PW_COMMAND < si8_scf_kpt_wannier.in > si8_scf_kpt_wannier.out 
+check_failure $?
+$ECHO " done"
+
+# non self-consistent calculation at GAMMA 
+cat > si8_nscf_gamma_wannier.in << EOF
+ &control
+    calculation='nscf'
+    restart_mode='restart',
+    pseudo_dir='$PSEUDO_DIR/',
+    prefix='si'
+    outdir='$TMP_DIR/'
+/
+ &system
+    ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
+    nat= 8, ntyp= 1,
+    ecutwfc = 18.0, nbnd = 200, nosym=.true.
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-8,
+    mixing_beta = 0.5,
+ /
+ATOMIC_SPECIES
+ Si  1. Si.pz-rrkj.UPF 
+ATOMIC_POSITIONS (crystal)
+Si 0.00000 0.00000 0.00000
+Si 0.50000 0.50000 0.00000
+Si 0.00000 0.50000 0.50000
+Si 0.50000 0.00000 0.50000
+Si 0.25000 0.25000 0.25000
+Si 0.75000 0.75000 0.25000
+Si 0.75000 0.25000 0.75000
+Si 0.25000 0.75000 0.75000
+K_POINTS (gamma)
+EOF
+$ECHO "  running the nscf calculation at GAMMA for bulk Si (WANNIER part)...\c"
+$PW_COMMAND < si8_nscf_gamma_wannier.in > si8_nscf_gamma_wannier.out
+check_failure $?
+$ECHO " done"
+
+# copy the wing info from HEAD calculations:
+$ECHO " "
+$ECHO " copy ../HEAD/si.e_head into the current directory ."
+cp ../HEAD/si.e_head .
+
+# wannier calculations...
+cat > si8_wannier.in << EOF
+ &inputpw4gww
+    prefix='si'
+    outdir='$TMP_DIR/'
+    lwannier=.true.,
+    cutoff_wpr_vc = 0.1d0
+    num_nbnd_first = 50
+    num_nbndv=16
+    num_nbnds=20
+    l_truncated_coulomb=.false.
+    remainder=-1
+    restart_gww=-1
+    numw_prod=1
+    n_gauss=79
+    omega_gauss=20.d0
+    tau_gauss=10.d0
+    l_zero=.true.
+    l_wing=.true.
+    cprim_first=1
+    cprim_last=20
+    cutoff_products=0.01d0
+    l_polarization_analysis=.true.
+    cutoff_polarization=0.01d0
+/
+EOF
+$ECHO "  running the pw4gww calculation for bulk Si (WANNIER part)...\c"
+$PW4GWW_COMMAND < si8_wannier.in > si8_wannier.out
+check_failure $?
+$ECHO " done"
+
+# copy the wing info from HEAD calculations:
+$ECHO " "
+$ECHO " copy ../HEAD/si.e_head, ../HEAD/si.head, ../EXCHANGE/si.exchange and ../EXCHANGE/si.gv_time"
+$ECHO " into the current directory ."
+
+cp ../HEAD/si.e_head .
+cp ../HEAD/si.head .
+cp ../EXCHANGE/si.exchange .
+cp ../EXCHANGE/si.gv_time .
+
+# GWW calculation 
+cat > inputgww << EOF
+&inputgww
+ggwin%n=79,
+ggwin%n_fit=120,
+ggwin%tau=10.,
+ggwin%max_i=20,
+ggwin%prefix='si'
+ggwin%num_rows=200
+ggwin%starting_point=1
+ggwin%ending_point=7
+ggwin%lnonorthogonal=.false.
+ggwin%lconduction=.true.
+ggwin%grid_time=2
+ggwin%grid_freq=2
+ggwin%omega=20
+ggwin%omega_fit=20
+ggwin%n_grid_fit=240
+ggwin%i_min=1
+ggwin%i_max=20
+ggwin%l_head_epsilon=.true.
+ggwin%w_divergence=2
+ggwin%l_wing_epsilon=.true.
+/
+EOF
+$ECHO "  running the GWW calculation for bulk Si...\c"
+$GWW_COMMAND < inputgww
+#check_failure $?
+$ECHO " done"
+
+
+# clean TMP_DIR
+$ECHO "  cleaning $TMP_DIR...\c"
+rm -rf $TMP_DIR/*
+$ECHO " done"
+
+$ECHO
+$ECHO "$EXAMPLE_DIR: done"
diff --git a/examples/GWW_examples/example03/run_example b/examples/GWW_examples/example03/run_example
new file mode 100755
index 000000000..8aecfaf83
--- /dev/null
+++ b/examples/GWW_examples/example03/run_example
@@ -0,0 +1,210 @@
+#!/bin/sh
+
+###
+### Initial file from QE modified by
+### G. Stenuit (06/08/2009)
+###
+
+# run from directory where this script is
+cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
+EXAMPLE_DIR=`pwd`
+
+# check whether ECHO has the -e option
+if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
+
+# function to test the exit status of a job
+. ../../check_failure.sh
+
+$ECHO
+$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.pbe-rrkjus.UPF H.pbe-rrkjus.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/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 $TMP_DIR/*
+$ECHO " done"
+
+# self-consistent calculation at Gamma
+cat > benzene.scf.in << EOF
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir = '$PSEUDO_DIR/',
+    prefix='benzene'
+    outdir='$TMP_DIR/'
+ /
+ &system
+    ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
+    nat=  12, ntyp= 2,
+    ecutwfc = 25.0, nosym=.true.
+    ecutrho= 200.d0
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-10,
+    mixing_beta = 0.5,
+    startingwfc='random',
+ /
+ATOMIC_SPECIES
+ C  1. C.pbe-rrkjus.UPF 
+ H   1.  H.pbe-rrkjus.UPF
+ATOMIC_POSITIONS {bohr}
+C   1.321864  2.289536  0.000
+C  -1.321864  2.289536  0.000
+C  -2.643728  0.000000  0.000
+C  -1.321865 -2.289535  0.000
+C   1.321864 -2.289536  0.000
+C   2.643728 -0.000001  0.000
+H   2.362159  4.091379  0.000
+H  -2.362158  4.091379  0.000
+H  -4.724317  0.000001  0.000
+H  -2.362160 -4.091378  0.000
+H   2.362158 -4.091379  0.000
+H   4.724317 -0.000001  0.000
+EOF
+$ECHO "  running the scf calculation for benzene molecule...\c"
+$PW_COMMAND < benzene.scf.in > benzene.scf.out
+check_failure $?
+$ECHO " done"
+
+
+# non self-consistent calculation at Gamma
+cat > benzene.nscf.in << EOF
+ &control
+    calculation='nscf'
+    restart_mode='from_scratch',
+    pseudo_dir = '$PSEUDO_DIR/',
+    prefix='benzene'
+    outdir='$TMP_DIR/'
+ /
+ &system
+    ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
+    nat=  12, ntyp= 2,
+    ecutwfc = 25.0, nosym=.true., nbnd = 20
+    ecutrho= 200.d0
+ /
+ &electrons
+    diagonalization='cg',
+    conv_thr =  1.0d-10,
+    mixing_beta = 0.5,
+ /
+ATOMIC_SPECIES
+ C  1. C.pbe-rrkjus.UPF
+ H   1.  H.pbe-rrkjus.UPF
+ATOMIC_POSITIONS {bohr}
+C   1.321864  2.289536  0.000
+C  -1.321864  2.289536  0.000
+C  -2.643728  0.000000  0.000
+C  -1.321865 -2.289535  0.000
+C   1.321864 -2.289536  0.000
+C   2.643728 -0.000001  0.000
+H   2.362159  4.091379  0.000
+H  -2.362158  4.091379  0.000
+H  -4.724317  0.000001  0.000
+H  -2.362160 -4.091378  0.000
+H   2.362158 -4.091379  0.000
+H   4.724317 -0.000001  0.000
+EOF
+$ECHO "  running the non scf calculation for benzene molecule...\c"
+$PW_COMMAND < benzene.nscf.in > benzene.nscf.out
+check_failure $?
+$ECHO " done"
+
+# copy the bands.dat file from example01
+$ECHO "Copy the bands.dat file generated in example01 ...\c"
+cp ../../example01/results/bands.dat .
+
+# projwfc calculation at Gamma
+cat > benzene.pdos_pp.in << EOF
+&inputpp
+   outdir='$TMP_DIR/'
+   prefix='benzene'
+   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 < benzene.pdos_pp.in > benzene.pdos_pp.out
+check_failure $?
+$ECHO " done"
+
+# clean TMP_DIR
+$ECHO "  cleaning $TMP_DIR...\c"
+rm -rf $TMP_DIR/*
+$ECHO " done"
+
+$ECHO
+$ECHO "$EXAMPLE_DIR: done"