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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 for Graphite using DFT-D2 (Grimme)"
$ECHO "as well as with vdW-DF, vdW-DF2 and rVV10"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="C.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 "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
############# Grimme part ###################################################
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
rm -rf $TMP_DIR/_ph0/graphite*
$ECHO " done"
# self-consistent calculation
cat > graphite.scf.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='graphite'
pseudo_dir ='$PSEUDO_DIR'
outdir='$TMP_DIR'
/
&system
ibrav = 4
celldm(1) = 4.64630333
celldm(3) = 2.58254285
nat = 4
ntyp = 1
ecutwfc = 30.0
ecutrho = 180.0
vdw_corr = 'DFT-D'
/
&electrons
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS (CRYSTAL)
C 0.000000000 0.000000000 0.000000000
C 0.333333333 0.666666667 0.000000000
C 0.000000000 0.000000000 0.500000000
C 0.666666667 0.333333333 0.500000000
K_POINTS automatic
4 4 2 1 1 1
EOF
$ECHO " running the Grimme D2 scf calculation for Graphite...\c"
$PW_COMMAND < graphite.scf.in > graphite.scf.out
check_failure $?
$ECHO " done"
# phonon calculation at Gamma
cat > graphite.phG.in << EOF
phonons of graphite
&inputph
tr2_ph=1.0d-18,
prefix='graphite'
outdir='$TMP_DIR'
amass(1)=12.0107,
fildyn='graphiteG.dyn',
/
0.0 0.0 0.0
EOF
$ECHO " running the Grimme D2 phonon calculation at Gamma for Graphite...\c"
$PH_COMMAND < graphite.phG.in > graphite.phG.out
$ECHO " done"
# phonon calculation at K
cat > graphite.phK.in << EOF
phonons of graphite
&inputph
tr2_ph=1.0d-18,
prefix='graphite'
outdir='$TMP_DIR'
amass(1)=12.0107,
fildyn='graphiteK.dyn',
/
0.33333333 0.57735027 0.0
EOF
$ECHO " running the Grimme D2 phonon calculation at K for Graphite...\c"
$PH_COMMAND < graphite.phK.in > graphite.phK.out
$ECHO " done"
################################################################
for VDWDF in "vdw-df" "vdw-df2" "rvv10" ; do
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
rm -rf $TMP_DIR/_ph0/graphite*
$ECHO " done"
# self-consistent calculation
cat > graphite.scf.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='graphite'
pseudo_dir ='$PSEUDO_DIR'
outdir='$TMP_DIR'
/
&system
ibrav = 4
celldm(1) = 4.64630333
celldm(3) = 2.58254285
nat = 4
ntyp = 1
ecutwfc = 30.0
ecutrho = 180.0
input_dft = '$VDWDF'
/
&electrons
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS (CRYSTAL)
C 0.000000000 0.000000000 0.000000000
C 0.333333333 0.666666667 0.000000000
C 0.000000000 0.000000000 0.500000000
C 0.666666667 0.333333333 0.500000000
K_POINTS automatic
4 4 2 1 1 1
EOF
$ECHO " running the $VDWDF scf calculation for Graphite...\c"
$PW_COMMAND < graphite.scf.in > graphite.$VDWDF.scf.out
check_failure $?
$ECHO " done"
# phonon calculation at Gamma
cat > graphite.phG.in << EOF
phonons of graphite
&inputph
tr2_ph=1.0d-18,
prefix='graphite'
outdir='$TMP_DIR'
amass(1)=12.0107,
fildyn='graphiteG.dyn',
/
0.0 0.0 0.0
EOF
$ECHO " running the $VDWDF phonon calculation at Gamma for Graphite...\c"
$PH_COMMAND < graphite.phG.in > graphite.$VDWDF.phG.out
$ECHO " done"
# phonon calculation at K
cat > graphite.phK.in << EOF
phonons of graphite
&inputph
tr2_ph=1.0d-18,
prefix='graphite'
outdir='$TMP_DIR'
amass(1)=12.0107,
fildyn='graphiteK.dyn',
/
0.33333333 0.57735027 0.0
EOF
$ECHO " running the $VDWDF phonon calculation at K for Graphite...\c"
$PH_COMMAND < graphite.phK.in > graphite.$VDWDF.phK.out
$ECHO " done"
done
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
