quantum-espresso/PHonon/examples/GRID_example/run_example_2

#!/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 using the GRID parallelization on q-vectors."

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

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x"
PSEUDO_LIST="Al.pz-vbc.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_2" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results_2

# 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 ! -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 $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
LAMBDA_COMMAND="$BIN_DIR/lambda.x "
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO "  running q2r.x as: $Q2R_COMMAND"
$ECHO "  running matdyn.x as: $MATDYN_COMMAND"
$ECHO "  running lambda.x as: $LAMBDA_COMMAND"
$ECHO

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

#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > al.scf.fit.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='al',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,
    ecutwfc =15.0,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
    la2F = .true.,
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Al  26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
 Al 0.00 0.00 0.00
K_POINTS {automatic}
 16 16 16  0 0 0
EOF
$ECHO "  running the scf calculation with dense k-point grid...\c"
$PW_COMMAND  < al.scf.fit.in > al.scf.fit.out
check_failure $?
$ECHO "  done"
#
#  SCF at k-mesh good enough for phonons
#
cat > al.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='al',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,
    ecutwfc =15.0,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Al  26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
 Al 0.00 0.00 0.00
K_POINTS {automatic}
 8 8 8  0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < al.scf.in > al.scf.out
check_failure $?
$ECHO "  done"
#
for q in `seq 1 8 ` ; do

cat > al.elph.in.$q << EOF
Electron-phonon coefficients for Al
 &inputph
  tr2_ph=1.0d-10,
  prefix='al',
  fildvscf='aldv',
  amass(1)=26.98,
  outdir='$TMP_DIR/',
  fildyn='al.dyn',
  start_q=$q
  last_q=$q
  electron_phonon='interpolated',
  el_ph_sigma=0.005, 
  el_ph_nsigma=10,
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=4
 /
EOF
$ECHO "  running the el-ph calculation q = "$q"...\c"
$PH_COMMAND < al.elph.in.$q > al.elph.out.$q 
check_failure $?
$ECHO "  done"
done
#
#   q2r and matdyn
#
cat > q2r.in << EOF
 &input
  zasr='simple',  fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
 /
EOF
$ECHO "  running q2r...\c"
$Q2R_COMMAND < q2r.in > q2r.out
check_failure $?
$ECHO "  done"
#
#
#
cat > matdyn.in.dos << EOF
 &input
    asr='simple',  amass(1)=26.98,
    flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true.
    fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
 /
EOF
$ECHO "  running matdyn for a2F(omega) calculation...\c"
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
check_failure $?
$ECHO "  done"
#