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#!/bin/sh
# 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 use pw.x and ph.x to calculate phonon"
$ECHO "frequencies of LiCoO2 with Hubbard U on Co 3d states."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Co.pbesol-spn-rrkjus_psl.0.3.1.UPF O.pbesol-n-rrkjus_psl.0.1.UPF Li.pbesol-s-rrkjus_psl.0.2.1.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 "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"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running ph.x as: $PH_COMMAND"
$ECHO
# Note: The value of Hubbard U for Co 3d states
# in this example was taken randomly just for the
# sake of demonstrating how the PHonon code works
# including the Hubbard correction.
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/LiCoO2*
rm -rf $TMP_DIR/_ph0/LiCoO2*
$ECHO " done"
# self-consistent calculation
cat > LiCoO2.scf.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='LiCoO2'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 5,
celldm(1) = 9.3705,
celldm(4) = 0.83874,
nat = 4,
ntyp = 3,
ecutwfc = 40.0
ecutrho = 320.0
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'atomic',
Hubbard_U(1) = 3.0
/
&electrons
conv_thr = 1.d-13
mixing_beta = 0.7
/
ATOMIC_SPECIES
Co 58.933194 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 15.999 O.pbesol-n-rrkjus_psl.0.1.UPF
Li 6.94 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0000000000 0.0000000000 0.0000000000
O 0.2604885000 0.2604885000 0.2604885000
O 0.7395115000 0.7395115000 0.7395115000
Li 0.5000000000 0.5000000000 0.5000000000
K_POINTS {automatic}
4 4 4 0 0 0
EOF
$ECHO " running the scf calculation for LiCoO2...\c"
$PW_COMMAND < LiCoO2.scf.in > LiCoO2.scf.out
check_failure $?
$ECHO " done"
# phonon calculation at Gamma
cat > LiCoO2.phG.in << EOF
phonons of LiCoO2 at Gamma
&inputph
prefix = 'LiCoO2',
outdir='$TMP_DIR/',
tr2_ph = 1.0d-14,
amass(1) = 58.933194,
amass(2) = 15.999,
amass(3) = 6.94,
epsil = .true.
fildyn='LiCoO2.dynG',
/
0.000000000000000 0.000000000000000 0.000000000000000
EOF
$ECHO " running the phonon calculation at Gamma for LiCoO2...\c"
$PH_COMMAND < LiCoO2.phG.in > LiCoO2.phG.out
check_failure $?
$ECHO " done"
# phonon calculation at finite q
cat > LiCoO2.phq.in << EOF
phonons of LiCoO2 at finite q
&inputph
prefix = 'LiCoO2',
outdir='$TMP_DIR/',
tr2_ph = 1.0d-14,
amass(1) = 58.933194,
amass(2) = 15.999,
amass(3) = 6.94,
fildyn='LiCoO2.dynq',
/
0.000000000000000 0.000000000000000 0.250000000000000
EOF
$ECHO " running the phonon calculation at finite q for LiCoO2...\c"
$PH_COMMAND < LiCoO2.phq.in > LiCoO2.phq.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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