quantum-espresso/PHonon/examples/tetra_example/run_example

#!/bin/sh

###############################################################################
##
##  HIGH VERBOSITY EXAMPLE
##
###############################################################################

# 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

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to calculate electron-phonon interaction"
$ECHO "coefficients for fcc Al by using the tetrahedron method."

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

# required executables and pseudopotentials
#BIN_LIST="pw.x ph.x alpha2f.x"
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Al.pbe-n-rrkjus_psl.0.1.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$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 "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; 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 $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
ALPHA2F_COMMAND="$PARA_PREFIX $BIN_DIR/alpha2f.x"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO "  running alpha2f.x as: $ALPHA2F_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/aluminum*
rm -rf $TMP_DIR/_ph0/aluminum*
$ECHO "  done"

#
#  SCF at k-mesh good enough for phonons
#
cat > al.scf.in << EOF
&CONTROL
 calculation = 'scf' ,
    prefix='aluminum',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
/
&SYSTEM
       ibrav = 2,
   celldm(1) = 7.628216862d0,
         nat = 1,
        ntyp = 1,
     ecutwfc = 40.0 ,
     ecutrho = 150 ,
 occupations = 'tetrahedra_opt' ,
/
 &ELECTRONS
/
ATOMIC_SPECIES
 Al   26.98000  Al.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS alat 
 Al      0.000000000    0.000000000    0.000000000    
K_POINTS automatic 
 8 8 8 0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND -in al.scf.in > al.scf.out
check_failure $?
$ECHO "  done"
#
# Phonon calculation
#
cat > al.ph.in << EOF
Al phonon
&INPUTPH
   prefix = 'aluminum',
   outdir = '$TMP_DIR/',
   fildyn = 'al.dyn'
 fildvscf = 'dv',
  fildrho = 'drho',
    ldisp = .true.,
 lshift_q = .true.,
      nq1 = 4, 
      nq2 = 4,
      nq3 = 4,
/
EOF
$ECHO "  running the phonon calculation...\c"
$PH_COMMAND -in al.ph.in > al.ph.out
check_failure $?
$ECHO "  done"
#
# Electron-phonon calculation
#
cat > al.elph.in << EOF
Al electron-phonon
&INPUTPH
          prefix = 'aluminum',
          outdir = '$TMP_DIR/',
          fildyn = 'al.dyn'
        fildvscf = 'dv',
         fildrho = 'drho',
           ldisp = .true.,
        lshift_q = .true.,
             nq1 = 4, 
             nq2 = 4,
             nq3 = 4,
 electron_phonon = "lambda_tetra"
             nk1 = 16,
             nk2 = 16,
             nk3 = 16,
/
&INPUTa2F
 nfreq = 500
/
EOF
$ECHO "  running the el-ph calculation...\c"
$PH_COMMAND -in al.elph.in > al.elph.out
check_failure $?
$ECHO "  done"
#
# Eliashberg function
#
$ECHO "  running alpha2f.x for lambda and a2F calculation...\c"
$ALPHA2F_COMMAND -in al.elph.in > al.a2F.out
check_failure $?
$ECHO "  done"

$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/al.* $TMP_DIR/_ph*
$ECHO "  done"