mirror of https://gitlab.com/QEF/q-e.git
383 lines
11 KiB
Bash
Executable File
383 lines
11 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use Wannier90 to generate WFs as Hubbard projectors for
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$ECHO DFT+U calculation on TiO2. Read file README for more details"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x pw2wannier90.x wannier2pw.x wannier90.x"
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PSEUDO_LIST="Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF O.pbesol-n-rrkjus_psl.1.0.0.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO " checking that needed directories and files exist...\c"
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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$ECHO "ERROR: $DIR not existent or not a directory"
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$ECHO "Aborting"
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exit 1
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fi
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done
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for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
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if test ! -d $DIR ; then
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mkdir $DIR
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fi
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done
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cd $EXAMPLE_DIR/results
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# check for executables
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for FILE in $BIN_LIST ; do
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if test ! -x $BIN_DIR/$FILE ; then
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$ECHO
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$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for pseudopotentials
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for FILE in $PSEUDO_LIST ; do
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if test ! -r $PSEUDO_DIR/$FILE ; then
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$ECHO
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$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
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$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
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fi
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if test $? != 0; then
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$ECHO
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$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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PW2WANNIER90="$PARA_PREFIX $BIN_DIR/pw2wannier90.x $PARA_POSTFIX"
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WANNIER2PW="$PARA_PREFIX $BIN_DIR/wannier2pw.x $PARA_POSTFIX"
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WANNIER90="$BIN_DIR/wannier90.x"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running pw2wannier90.x as: $PW2WANNIER90"
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$ECHO " running wannier2pw.x as: $WANNIER2PW"
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$ECHO " running wannier90.x as: $WANNIER90"
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$ECHO
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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# 1) self-consistent calculation with standard PBEsol
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cat > TiO2.scf.in << EOF
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='TiO2',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 0,
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nat = 6,
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ntyp = 2,
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ecutwfc = 50,
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ecutrho = 500,
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occupations = 'fixed',
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Ti 47.867 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {crystal}
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Ti 0.000000000 0.000000000 0.000000000
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Ti 0.500000000 0.500000000 0.500000000
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O 0.305700016 0.305700016 0.000000000
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O 0.805699990 0.194299997 0.500000000
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O 0.194299997 0.805699990 0.500000000
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O 0.694300010 0.694300010 0.000000000
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CELL_PARAMETERS {angstrom}
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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K_POINTS {automatic}
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2 2 4 0 0 0
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HUBBARD {ortho-atomic}
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U Ti-3d 1.d-10
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EOF
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$ECHO " Running scf for TiO2 using PBEsol...\c"
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$PW_COMMAND < TiO2.scf.in > TiO2.scf.out
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$ECHO " done"
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# 2) non-self-consistent calculation with standard PBEsol
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cat > TiO2.nscf.in << EOF
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&control
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calculation = 'nscf'
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restart_mode='from_scratch',
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prefix='TiO2',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 0,
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nat = 6,
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ntyp = 2,
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ecutwfc = 50,
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ecutrho = 500,
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occupations = 'fixed',
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nosym = .true.
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noinv = .true.
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nbnd = 38
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Ti 47.867 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {crystal}
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Ti 0.000000000 0.000000000 0.000000000
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Ti 0.500000000 0.500000000 0.500000000
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O 0.305700016 0.305700016 0.000000000
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O 0.805699990 0.194299997 0.500000000
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O 0.194299997 0.805699990 0.500000000
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O 0.694300010 0.694300010 0.000000000
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CELL_PARAMETERS {angstrom}
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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K_POINTS {crystal}
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16
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0.00000000 0.00000000 0.00000000 6.250000e-02
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0.00000000 0.00000000 0.25000000 6.250000e-02
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0.00000000 0.00000000 0.50000000 6.250000e-02
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0.00000000 0.00000000 0.75000000 6.250000e-02
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0.00000000 0.50000000 0.00000000 6.250000e-02
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0.00000000 0.50000000 0.25000000 6.250000e-02
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0.00000000 0.50000000 0.50000000 6.250000e-02
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0.00000000 0.50000000 0.75000000 6.250000e-02
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0.50000000 0.00000000 0.00000000 6.250000e-02
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0.50000000 0.00000000 0.25000000 6.250000e-02
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0.50000000 0.00000000 0.50000000 6.250000e-02
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0.50000000 0.00000000 0.75000000 6.250000e-02
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0.50000000 0.50000000 0.00000000 6.250000e-02
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0.50000000 0.50000000 0.25000000 6.250000e-02
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0.50000000 0.50000000 0.50000000 6.250000e-02
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0.50000000 0.50000000 0.75000000 6.250000e-02
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HUBBARD {ortho-atomic}
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U Ti-3d 1.d-10
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EOF
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$ECHO " Running nscf for TiO2 using PBEsol...\c"
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$PW_COMMAND < TiO2.nscf.in > TiO2.nscf.out
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$ECHO " done"
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# 3) Wannierization using Wannier90 (pre-processing)
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cat > TiO2.win << EOF
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conv_tol = 1d-13
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conv_window = 5
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num_iter = 1000
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iprint = 2
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Begin Projections
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Ti:d
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O:p
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End Projections
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dis_conv_tol = 1d-13
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dis_conv_window = 9
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dis_num_iter = 1500
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num_wann = 22
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num_bands = 22
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exclude_bands : 1-12,35-38
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write_u_matrices = .true.
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Begin Unit_Cell_Cart
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Ang
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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End Unit_Cell_Cart
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Begin Atoms_Cart
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Ang
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Ti 0.0000000 0.0000000 0.0000000
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Ti 2.2970525 2.2970525 1.4794516
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O 1.4044179 1.4044179 0.0000000
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O 3.7014704 0.8926346 1.4794516
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O 0.8926346 3.7014704 1.4794516
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O 3.1896871 3.1896871 0.0000000
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End Atoms_Cart
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mp_grid = 2 2 4
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Begin Kpoints
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.25000000
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0.00000000 0.00000000 0.50000000
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0.00000000 0.00000000 0.75000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.25000000
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0.00000000 0.50000000 0.50000000
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0.00000000 0.50000000 0.75000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.25000000
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0.50000000 0.00000000 0.50000000
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0.50000000 0.00000000 0.75000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.25000000
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0.50000000 0.50000000 0.50000000
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0.50000000 0.50000000 0.75000000
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End Kpoints
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write_hr = false
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bands_plot= true
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bands_num_points = 50
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begin kpoint_path
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G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.00000
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X 0.50000 0.00000 0.00000 M 0.50000 -0.50000 0.00000
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M 0.50000 -0.50000 0.00000 X 0.00000 -0.50000 0.00000
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X 0.00000 -0.50000 0.00000 R 0.00000 -0.50000 0.50000
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R 0.00000 -0.50000 0.50000 Z 0.00000 0.00000 0.50000
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Z 0.00000 0.00000 0.50000 R 0.50000 0.00000 0.50000
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R 0.50000 0.00000 0.50000 A 0.50000 -0.50000 0.50000
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A 0.50000 -0.50000 0.50000 G 0.00000 0.00000 0.00000
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G 0.00000 0.00000 0.00000 R -0.50000 0.00000 0.50000
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R -0.50000 0.00000 0.50000 X 0.00000 0.50000 0.00000
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end kpoint_path
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EOF
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$ECHO " Running the Wannierization for TiO2...\c"
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$WANNIER90 -pp TiO2
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$ECHO " done"
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# 4) pw2wannier90 to compute Mmn and Amn matrices
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cat > TiO2.pw2wan.in << EOF
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&INPUTPP
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prefix = 'TiO2'
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outdir = '$TMP_DIR/',
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seedname = 'TiO2',
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write_mmn = .true.
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write_amn = .true.
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/
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EOF
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$ECHO " Running pw2wannier90 for TiO2...\c"
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$PW2WANNIER90 < TiO2.pw2wan.in > TiO2.pw2wan.out
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$ECHO " done"
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# 5) Wannierization using Wannier90
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$WANNIER90 TiO2
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# 6) Using wannier2pw to build the Hubbard projectors for DFT+U
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cat > TiO2.wan2pw.in << EOF
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&INPUTPP
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prefix = 'TiO2'
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outdir = '$TMP_DIR/',
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seedname = 'TiO2',
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hubbard = .true.
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exclude_ks_bands = 12
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wan2hub(1) = .true.
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wan2hub(2) = .true.
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wan2hub(3) = .true.
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wan2hub(4) = .true.
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wan2hub(5) = .true.
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wan2hub(6) = .true.
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wan2hub(7) = .true.
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wan2hub(8) = .true.
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wan2hub(9) = .true.
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wan2hub(10) = .true.
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/
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EOF
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$ECHO " Running wannier2pw for TiO2...\c"
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$WANNIER2PW < TiO2.wan2pw.in > TiO2.wan2pw.out
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$ECHO " done"
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# 7) Self-consistent calculation using PBEsol+U with WFs
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cat > TiO2.scf-wan.in << EOF
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='TiO2',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 0,
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nat = 6,
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ntyp = 2,
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ecutwfc = 50,
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ecutrho = 500,
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occupations = 'fixed',
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nosym = .true.
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noinv = .true.
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nbnd = 38
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Ti 47.867 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {crystal}
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Ti 0.000000000 0.000000000 0.000000000
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Ti 0.500000000 0.500000000 0.500000000
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O 0.305700016 0.305700016 0.000000000
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O 0.805699990 0.194299997 0.500000000
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O 0.194299997 0.805699990 0.500000000
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O 0.694300010 0.694300010 0.000000000
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CELL_PARAMETERS {angstrom}
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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K_POINTS {crystal}
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16
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0.00000000 0.00000000 0.00000000 6.250000e-02
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0.00000000 0.00000000 0.25000000 6.250000e-02
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0.00000000 0.00000000 0.50000000 6.250000e-02
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0.00000000 0.00000000 0.75000000 6.250000e-02
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0.00000000 0.50000000 0.00000000 6.250000e-02
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0.00000000 0.50000000 0.25000000 6.250000e-02
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0.00000000 0.50000000 0.50000000 6.250000e-02
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0.00000000 0.50000000 0.75000000 6.250000e-02
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0.50000000 0.00000000 0.00000000 6.250000e-02
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0.50000000 0.00000000 0.25000000 6.250000e-02
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0.50000000 0.00000000 0.50000000 6.250000e-02
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0.50000000 0.00000000 0.75000000 6.250000e-02
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0.50000000 0.50000000 0.00000000 6.250000e-02
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0.50000000 0.50000000 0.25000000 6.250000e-02
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0.50000000 0.50000000 0.50000000 6.250000e-02
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0.50000000 0.50000000 0.75000000 6.250000e-02
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HUBBARD {wf}
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U Ti-3d 4.0
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EOF
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$ECHO " Running scf for TiO2 using PBEsol+U with WFs...\c"
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$PW_COMMAND < TiO2.scf-wan.in > TiO2.scf-wan.out
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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