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#!/bin/sh
# run from directory where this script is
cd `dirname $0`
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 Wannier90 to generate WFs as Hubbard projectors for
$ECHO DFT+U calculation on MnO. Read file README for more details"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pw2wannier90.x wannier2pw.x wannier90.x"
PSEUDO_LIST="Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF O.pbesol-n-rrkjus_psl.1.0.0.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"
$ECHO "Aborting"
exit 1
fi
done
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PW2WANNIER90="$PARA_PREFIX $BIN_DIR/pw2wannier90.x $PARA_POSTFIX"
WANNIER2PW="$PARA_PREFIX $BIN_DIR/wannier2pw.x $PARA_POSTFIX"
WANNIER90="$BIN_DIR/wannier90.x"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running pw2wannier90.x as: $PW2WANNIER90"
$ECHO " running wannier2pw.x as: $WANNIER2PW"
$ECHO " running wannier90.x as: $WANNIER90"
$ECHO
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
# 1) self-consistent calculation with standard PBEsol
cat > MnO.scf.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='MnO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 0,
celldm(1) = 7.88,
nat = 4,
ntyp = 3,
ecutwfc = 50.0,
ecutrho = 500.0,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.01,
nspin=2,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = -0.5,
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Mn1 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
Mn2 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
Mn1 -0.0000000000 0.0000000000 0.0000000000
Mn2 0.5227536359 0.5227536359 -0.0071351948
O 0.5263212717 -0.0035675591 -0.0035675591
O 1.0490748311 0.5191860001 -0.0107028305
CELL_PARAMETERS {alat}
1.045507271 0.515618443 0.515618443
0.515618443 1.045507271 0.515618443
0.515618443 0.515618443 1.045507271
K_POINTS {automatic}
4 4 4 0 0 0
HUBBARD {ortho-atomic}
U Mn1-3d 1.d-10
U Mn2-3d 1.d-10
EOF
$ECHO " Running scf for MnO using PBEsol...\c"
$PW_COMMAND < MnO.scf.in > MnO.scf.out
$ECHO " done"
# 2) non-self-consistent calculation with standard PBEsol
cat > MnO.nscf.in << EOF
&control
calculation = 'nscf'
restart_mode='from_scratch',
prefix='MnO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity = 'high'
/
&system
ibrav = 0,
celldm(1) = 7.88,
nat = 4,
ntyp = 3,
ecutwfc = 50.0,
ecutrho = 500.0,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.01,
nspin=2,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = -0.5,
nosym = .true.
noinv = .true.
nbnd = 36
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Mn1 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
Mn2 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
Mn1 -0.0000000000 0.0000000000 0.0000000000
Mn2 0.5227536359 0.5227536359 -0.0071351948
O 0.5263212717 -0.0035675591 -0.0035675591
O 1.0490748311 0.5191860001 -0.0107028305
CELL_PARAMETERS {alat}
1.045507271 0.515618443 0.515618443
0.515618443 1.045507271 0.515618443
0.515618443 0.515618443 1.045507271
K_POINTS {crystal}
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
HUBBARD {ortho-atomic}
U Mn1-3d 1.d-10
U Mn2-3d 1.d-10
EOF
$ECHO " Running nscf for MnO using PBEsol...\c"
$PW_COMMAND < MnO.nscf.in > MnO.nscf.out
$ECHO " done"
# 3) Wannierization using Wannier90 (pre-processing)
# Spin up component
cat > MnO_up.win << EOF
conv_window = 3
num_iter = 0
iprint = 1
kmesh_tol = 1e-4
Begin Projections
Mn:s;d
O:p
End Projections
dis_num_iter = 2000
dis_mix_ratio = 1.0
exclude_bands : 1-10
num_wann = 18
num_bands = 26
dis_win_min = 5.0
dis_win_max = 35.0
dis_froz_min= 5.0
dis_froz_max= 18.0
write_u_matrices = true
Begin Unit_Cell_Cart
Bohr
8.23859516 4.06306984 4.06306984
4.06306984 8.23859516 4.06306984
4.06306984 4.06306984 8.23859516
End Unit_Cell_Cart
Begin Atoms_frac
Mn 0.00 0.00 0.00
Mn 0.50 0.50 -0.50
O 0.75 -0.25 -0.25
O 1.25 0.25 -0.75
End Atoms_frac
mp_grid = 4 4 4
Begin Kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.75000000
0.00000000 0.25000000 0.00000000
0.00000000 0.25000000 0.25000000
0.00000000 0.25000000 0.50000000
0.00000000 0.25000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.50000000 0.25000000
0.00000000 0.50000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.75000000 0.00000000
0.00000000 0.75000000 0.25000000
0.00000000 0.75000000 0.50000000
0.00000000 0.75000000 0.75000000
0.25000000 0.00000000 0.00000000
0.25000000 0.00000000 0.25000000
0.25000000 0.00000000 0.50000000
0.25000000 0.00000000 0.75000000
0.25000000 0.25000000 0.00000000
0.25000000 0.25000000 0.25000000
0.25000000 0.25000000 0.50000000
0.25000000 0.25000000 0.75000000
0.25000000 0.50000000 0.00000000
0.25000000 0.50000000 0.25000000
0.25000000 0.50000000 0.50000000
0.25000000 0.50000000 0.75000000
0.25000000 0.75000000 0.00000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.75000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.00000000 0.25000000
0.50000000 0.00000000 0.50000000
0.50000000 0.00000000 0.75000000
0.50000000 0.25000000 0.00000000
0.50000000 0.25000000 0.25000000
0.50000000 0.25000000 0.50000000
0.50000000 0.25000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.50000000 0.75000000
0.50000000 0.75000000 0.00000000
0.50000000 0.75000000 0.25000000
0.50000000 0.75000000 0.50000000
0.50000000 0.75000000 0.75000000
0.75000000 0.00000000 0.00000000
0.75000000 0.00000000 0.25000000
0.75000000 0.00000000 0.50000000
0.75000000 0.00000000 0.75000000
0.75000000 0.25000000 0.00000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.25000000 0.75000000
0.75000000 0.50000000 0.00000000
0.75000000 0.50000000 0.25000000
0.75000000 0.50000000 0.50000000
0.75000000 0.50000000 0.75000000
0.75000000 0.75000000 0.00000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.75000000 0.75000000
End Kpoints
bands_plot= true
bands_num_points = 75
begin kpoint_path
Γ 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 Γ 0.0000000000 0.0000000000 0.0000000000
Γ 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path
EOF
$ECHO " Running the Wannierization for MnO (spin up)...\c"
$WANNIER90 -pp MnO_up
$ECHO " done"
# Spin down component
cp MnO_up.win MnO_down.win
$ECHO " Running the Wannierization for MnO (spin down)...\c"
$WANNIER90 -pp MnO_down
$ECHO " done"
# 4) pw2wannier90 to compute Mmn and Amn matrices
# Spin up component
cat > MnO_up.pw2wan.in << EOF
&INPUTPP
prefix = 'MnO'
outdir = '$TMP_DIR/',
seedname = 'MnO_up',
spin_component = 'up'
write_mmn = .true.
write_amn = .true.
/
EOF
$ECHO " Running pw2wannier90 for MnO (spin up)...\c"
$PW2WANNIER90 < MnO_up.pw2wan.in > MnO_up.pw2wan.out
$ECHO " done"
# Spin down component
cat > MnO_down.pw2wan.in << EOF
&INPUTPP
prefix = 'MnO'
outdir = '$TMP_DIR/',
seedname = 'MnO_down',
spin_component = 'down'
write_mmn = .true.
write_amn = .true.
/
EOF
$ECHO " Running pw2wannier90 for MnO (spin down)...\c"
$PW2WANNIER90 < MnO_down.pw2wan.in > MnO_down.pw2wan.out
$ECHO " done"
# 5) Wannierization using Wannier90
$ECHO " Running the Wannierization for MnO (spin up)...\c"
$WANNIER90 MnO_up
$ECHO " done"
$ECHO " Running the Wannierization for MnO (spin down)...\c"
$WANNIER90 MnO_down
$ECHO " done"
# 6) Using wannier2pw to build the Hubbard projectors for DFT+U
# Spin up component
cat > MnO_up.wan2pw.in << EOF
&INPUTPP
prefix = 'MnO'
outdir = '$TMP_DIR/',
seedname = 'MnO_up',
hubbard = .true.
spin_component = 'up'
exclude_ks_bands = 10
wan2hub(2) = .true.
wan2hub(3) = .true.
wan2hub(4) = .true.
wan2hub(5) = .true.
wan2hub(6) = .true.
wan2hub(8) = .true.
wan2hub(9) = .true.
wan2hub(10) = .true.
wan2hub(11) = .true.
wan2hub(12) = .true.
/
EOF
$ECHO " Running wannier2pw for MnO (spin up)...\c"
$WANNIER2PW < MnO_up.wan2pw.in > MnO_up.wan2pw.out
$ECHO " done"
# Spin down component
cat > MnO_down.wan2pw.in << EOF
&INPUTPP
prefix = 'MnO'
outdir = '$TMP_DIR/',
seedname = 'MnO_down',
hubbard = .true.
spin_component = 'down'
exclude_ks_bands = 10
wan2hub(2) = .true.
wan2hub(3) = .true.
wan2hub(4) = .true.
wan2hub(5) = .true.
wan2hub(6) = .true.
wan2hub(8) = .true.
wan2hub(9) = .true.
wan2hub(10) = .true.
wan2hub(11) = .true.
wan2hub(12) = .true.
/
EOF
$ECHO " Running wannier2pw for MnO (spin down)...\c"
$WANNIER2PW < MnO_down.wan2pw.in > MnO_down.wan2pw.out
$ECHO " done"
# 7) Self-consistent calculation using PBEsol+U with WFs
cat > MnO.scf-wan.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='MnO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity = 'high'
/
&system
ibrav = 0,
celldm(1) = 7.88,
nat = 4,
ntyp = 3,
ecutwfc = 50.0,
ecutrho = 500.0,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.01,
nspin=2,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = -0.5,
nosym = .true.
noinv = .true.
nbnd = 36
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Mn1 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
Mn2 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
Mn1 -0.0000000000 0.0000000000 0.0000000000
Mn2 0.5227536359 0.5227536359 -0.0071351948
O 0.5263212717 -0.0035675591 -0.0035675591
O 1.0490748311 0.5191860001 -0.0107028305
CELL_PARAMETERS {alat}
1.045507271 0.515618443 0.515618443
0.515618443 1.045507271 0.515618443
0.515618443 0.515618443 1.045507271
K_POINTS {crystal}
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
HUBBARD {wf}
U Mn1-3d 5.0
U Mn2-3d 5.0
EOF
$ECHO " Running scf for MnO using PBEsol+U with WFs...\c"
$PW_COMMAND < MnO.scf-wan.in > MnO.scf-wan.out
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
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