mirror of https://gitlab.com/QEF/q-e.git
615 lines
14 KiB
Bash
Executable File
615 lines
14 KiB
Bash
Executable File
#!/bin/sh
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nk=2
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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 pw.x, kcw.x"
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$ECHO "to calculate the KI electronic structure of Bulk Ferromagnetic CrI3 "
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x pw2wannier90.x wannier90.x kcw.x"
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PSEUDO_LIST="Cr.upf I.upf"
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$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
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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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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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#Overwrite NETWORK_PSEUDO
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NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
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# check for pseudopotentials
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$ECHO " checking that pseudopotentials files exist ...\c"
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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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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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W90_COMMAND="$BIN_DIR/wannier90.x"
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PW2W90_COMMAND="$PARA_PREFIX $BIN_DIR/pw2wannier90.x"
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KCW_COMMAND_noPOSTFIX="$PARA_PREFIX $BIN_DIR/kcw.x"
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KCW_COMMAND="$PARA_PREFIX $BIN_DIR/kcw.x $PARA_POSTFIX"
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MERGE_WANN_COMMAND="$BIN_DIR/merge_wann.x"
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KMESH_COMMAND="$BIN_DIR/../external/wannier90/utility/kmesh.pl"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running wannier90.x as: $W90_COMMAND"
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$ECHO " running pw2wannier90.x as: $PW2W90_COMMAND"
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$ECHO " running kcw.x(screen) as: $KCW_COMMAND"
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$ECHO " running kcw.x(ham) as: $KCW_COMMAND_noPOSTFIX"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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PREFIX='cri3'
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SEEDNAME='wann'
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$KMESH_COMMAND $nk $nk $nk > k_points.txt
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# self-consistent calculation
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cat > $PREFIX.scf.in << EOF
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&CONTROL
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calculation='scf'
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restart_mode='from_scratch',
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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pseudo_dir = '$PSEUDO_DIR/'
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verbosity='high'
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/
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&SYSTEM
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ecutwfc = 4.0000000000d+01
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ibrav = 0
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nat = 8
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nosym = .false.
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nspin = 2
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ntyp = 2
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tot_magnetization = 6
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starting_magnetization(1) = 3.5714285714d-01
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starting_magnetization(2) = 1.0000000000d-01
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nbnd = 42
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nosym = .true.
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noinv = .true.
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/
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/
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&ELECTRONS
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conv_thr = 1.6000000000d-09
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electron_maxstep = 80
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mixing_beta = 4.0000000000d-01
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startingpot = 'file'
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/
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ATOMIC_SPECIES
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Cr 51.9961 Cr.upf
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I 126.90447 I.upf
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ATOMIC_POSITIONS crystal
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Cr 0.3336766667 0.3336766667 -0.6663233333
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Cr 0.6663233333 0.6663233333 -0.3336766667
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I 0.5699400001 0.9222300000 -0.7290700000
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I 0.9222300000 0.2709300000 -0.4300599999
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I 0.2709300000 0.5699400001 -0.0777700000
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I 0.4300599999 0.0777700000 -0.2709300000
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I 1.0777700000 -0.2709300000 -0.5699400001
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I 0.7290700000 -0.5699400001 0.0777700000
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CELL_PARAMETERS angstrom
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3.4335000000 1.9823321493 6.6023333333
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-3.4335000000 1.9823321493 6.6023333333
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0.0000000000 -3.9646642985 6.6023333333
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$(cat k_points.txt)
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EOF
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$ECHO " Running the SCF calculation for $PREFIX...\c"
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$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
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$ECHO " done"
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$ECHO " SPIN DOWN Channel"
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if [ ! -d SPIN_DOWN ]; then mkdir SPIN_DOWN; fi
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cd SPIN_DOWN
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for ib in 1 2 3 4 5 6 ; do
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if [ ! -d wann_block$ib ]; then mkdir wann_block$ib ; fi
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cd wann_block$ib
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$KMESH_COMMAND $nk $nk $nk wann > k_points.txt
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if [ $ib = 1 ]; then
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nw=2; eb="3-42"; proj="Cr : s"
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elif [ $ib = 2 ]; then
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nw=6; eb="1-2,9-42"; proj="Cr : p"
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elif [ $ib = 3 ]; then
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nw=6; eb="1-8,15-42"; proj="I : s"
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elif [ $ib = 4 ]; then
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nw=18; eb="1-14,33-42"; proj="I : p"
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elif [ $ib = 5 ]; then
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nw=6; eb="1-32, 39-42"; proj="Cr : l=2, mr=1,4,5"
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elif [ $ib = 6 ]; then
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nw=4; eb="1-38"; proj="Cr : l=2, mr=2,3"
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fi
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cat > $SEEDNAME.win << EOF
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num_bands = $nw
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num_wann = $nw
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exclude_bands = $eb
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spin = down
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guiding_centres = .true.
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wannier_plot = .false.
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wannier_plot_list = 1
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num_iter = 1000
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num_print_cycles = 10
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conv_window = 5
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conv_tol = 1e-10
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write_u_matrices = .true.
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write_xyz = .true.
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Begin Atoms_frac
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Cr 0.3336766667 0.3336766667 -0.6663233333
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Cr 0.6663233333 0.6663233333 -0.3336766667
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I 0.5699400001 0.9222300000 -0.7290700000
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I 0.9222300000 0.2709300000 -0.4300599999
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I 0.2709300000 0.5699400001 -0.0777700000
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I 0.4300599999 0.0777700000 -0.2709300000
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I 1.0777700000 -0.2709300000 -0.5699400001
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I 0.7290700000 -0.5699400001 0.0777700000
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End Atoms_frac
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begin unit_cell_cart
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angstrom
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3.4335000000 1.9823321493 6.6023333333
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-3.4335000000 1.9823321493 6.6023333333
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0.0000000000 -3.9646642985 6.6023333333
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end unit_cell_cart
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Begin Projections
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$proj
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End Projections
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bands_plot = .true.
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begin kpoint_path
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G 0.0000000000 0.0000000000 0.0000000000 T 0.5000000000 0.5000000000 0.5000000000
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T 0.5000000000 0.5000000000 0.5000000000 L 0.5000000000 0.0000000000 0.0000000000
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L 0.5000000000 0.0000000000 0.0000000000 F 0.5000000000 0.0000000000 0.5000000000
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F 0.5000000000 0.0000000000 0.5000000000 G 0.0000000000 0.0000000000 0.0000000000
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end kpoint_path
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mp_grid = $nk $nk $nk
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begin kpoints
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$(cat k_points.txt)
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end kpoints
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EOF
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cat > pw2wann.in <<EOF
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&inputpp
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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seedname = 'wann'
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wan_mode = 'standalone'
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write_unk = .false.
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spin_component = 'down'
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/
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EOF
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$ECHO " Running Wannierization block $ib for $PREFIX...\c"
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$W90_COMMAND -pp $SEEDNAME.win
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$PW2W90_COMMAND -in pw2wann.in > pw2wann.out
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$W90_COMMAND $SEEDNAME.win
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rm k_points.txt
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$ECHO "DONE"
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cd ../
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done
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$ECHO " Running merge_wann.x for $PREFIX...\c"
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$MERGE_WANN_COMMAND U wann_block5/wann_u.mat wann_block6/wann_u.mat > merge_U_emp.out
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$MERGE_WANN_COMMAND centres wann_block5/wann_centres.xyz wann_block6/wann_centres.xyz > merge_centre_emp.out
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mv wann_u.mat wann_emp_u.mat
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mv wann_centres.xyz wann_emp_centres.xyz
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$MERGE_WANN_COMMAND U wann_block1/wann_u.mat wann_block2/wann_u.mat wann_block3/wann_u.mat wann_block4/wann_u.mat > merge_U.out
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$MERGE_WANN_COMMAND centres wann_block1/wann_centres.xyz wann_block2/wann_centres.xyz wann_block3/wann_centres.xyz wann_block4/wann_centres.xyz > merge_centre.out
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$ECHO "DONE"
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cat > $PREFIX.kcw-wann2kcw.in << EOF
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W2K Silicon
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&control
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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kcw_iverbosity = 2
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kcw_at_ks=.false.
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read_unitary_matrix = .true.
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calculation = 'wann2kcw'
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mp1 = 2
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mp2 = 2
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mp3 = 2
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spin_component = 2
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/
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&wannier
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seedname = '$SEEDNAME'
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check_ks = .true.
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num_wann_occ = 32
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num_wann_emp = 10
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have_empty = .true.
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has_disentangle = .false.
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/
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EOF
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$ECHO " Running the interface to KCW for $PREFIX...\c"
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$KCW_COMMAND -in $PREFIX.kcw-wann2kcw.in > $PREFIX.kcw-wann2kcw.out
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$ECHO " done"
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cat > $PREFIX.kcw-screen.in << EOF
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KCW Silicon screen
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&control
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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kcw_iverbosity = 2
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kcw_at_ks=.false.
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read_unitary_matrix = .true.
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calculation = 'screen'
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lrpa =.false.
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mp1 = 2
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mp2 = 2
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mp3 = 2
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spin_component = 2
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/
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&wannier
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seedname = 'wann'
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check_ks = .true.
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num_wann_occ = 32
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num_wann_emp = 10
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have_empty = .true.
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has_disentangle = .false.
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/
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&screen
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tr2 =1.0d-18
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nmix = 4
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niter = 33
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check_spread = .true.
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/
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EOF
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#$ECHO " Running the screening parameters calculation for $PREFIX...\c"
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#$KCW_COMMAND -in $PREFIX.kcw-screen.in > $PREFIX.kcw-screen.out
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#$ECHO " done"
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echo 42 > file_alpharef.txt
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for i in `seq 1 42`; do
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echo $i 0.122 1.0000 >> file_alpharef.txt
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done
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cat > $PREFIX.kcw-ham.in << EOF
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KI H2O
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&control
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prefix='$PREFIX'
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outdir='$TMP_DIR'
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kcw_iverbosity = 1
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kcw_at_ks=.false.
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homo_only = .false.
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read_unitary_matrix = .true.
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calculation = 'ham'
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lrpa =.false.
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mp1 = 2
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mp2 = 2
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mp3 = 2
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spin_component = 2
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/
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&wannier
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seedname = 'wann'
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check_ks = .true.
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num_wann_occ =32
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num_wann_emp = 10
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have_empty = .true.
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has_disentangle = false.
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/
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&ham
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do_bands = .true.
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use_ws_distance = .true.
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write_hr = .true.
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on_site_only = .true.
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/
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K_POINTS crystal_b
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5
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0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
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0.5000000000 0.5000000000 0.5000000000 30 ! T
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0.5000000000 0.0000000000 0.0000000000 30 ! L
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0.5000000000 0.0000000000 0.5000000000 30 ! F
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0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
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EOF
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$ECHO " Running the KI hamiltonian calculation for $PREFIX...\c"
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$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-ham.in > $PREFIX.kcw-ham.out
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$ECHO " done"
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cd ../
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$ECHO " SPIN UP Channel"
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if [ ! -d SPIN_UP ]; then mkdir SPIN_UP; fi
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cd SPIN_UP
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for ib in 1 2 3 4 5 ; do
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if [ ! -d wann_block$ib ]; then mkdir wann_block$ib ; fi
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cd wann_block$ib
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$KMESH_COMMAND $nk $nk $nk wann > k_points.txt
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if [ $ib = 1 ]; then
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nw=2; eb="3-42"; proj="Cr : s"
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elif [ $ib = 2 ]; then
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nw=6; eb="1-2,9-42"; proj="Cr : p"
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elif [ $ib = 3 ]; then
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nw=6; eb="1-8,15-42"; proj="I : s"
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elif [ $ib = 4 ]; then
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nw=24; eb="1-14,39-42"; proj="I : p
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Cr : l=2, mr=1,4,5"
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elif [ $ib = 5 ]; then
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nw=4; eb="1-38"; proj="Cr : l=2, mr=2,3"
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fi
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cat > $SEEDNAME.win << EOF
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num_bands = $nw
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num_wann = $nw
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exclude_bands = $eb
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spin = up
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guiding_centres = .true.
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wannier_plot = .false.
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wannier_plot_list = 1
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num_iter = 1000
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num_print_cycles = 10
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conv_window = 5
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conv_tol = 1e-10
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write_u_matrices = .true.
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write_xyz = .true.
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Begin Atoms_frac
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Cr 0.3336766667 0.3336766667 -0.6663233333
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Cr 0.6663233333 0.6663233333 -0.3336766667
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I 0.5699400001 0.9222300000 -0.7290700000
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I 0.9222300000 0.2709300000 -0.4300599999
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I 0.2709300000 0.5699400001 -0.0777700000
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I 0.4300599999 0.0777700000 -0.2709300000
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I 1.0777700000 -0.2709300000 -0.5699400001
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I 0.7290700000 -0.5699400001 0.0777700000
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End Atoms_frac
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begin unit_cell_cart
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angstrom
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3.4335000000 1.9823321493 6.6023333333
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-3.4335000000 1.9823321493 6.6023333333
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0.0000000000 -3.9646642985 6.6023333333
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end unit_cell_cart
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Begin Projections
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$proj
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End Projections
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bands_plot = .true.
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begin kpoint_path
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G 0.0000000000 0.0000000000 0.0000000000 T 0.5000000000 0.5000000000 0.5000000000
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T 0.5000000000 0.5000000000 0.5000000000 L 0.5000000000 0.0000000000 0.0000000000
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L 0.5000000000 0.0000000000 0.0000000000 F 0.5000000000 0.0000000000 0.5000000000
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F 0.5000000000 0.0000000000 0.5000000000 G 0.0000000000 0.0000000000 0.0000000000
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end kpoint_path
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mp_grid = $nk $nk $nk
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begin kpoints
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$(cat k_points.txt)
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end kpoints
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EOF
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cat > pw2wann.in <<EOF
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&inputpp
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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seedname = 'wann'
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wan_mode = 'standalone'
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write_unk = .false.
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spin_component = 'up'
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/
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EOF
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$ECHO " Running Wannierization block $ib for $PREFIX...\c"
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$W90_COMMAND -pp $SEEDNAME.win
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$PW2W90_COMMAND -in pw2wann.in > pw2wann.out
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$W90_COMMAND $SEEDNAME.win
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rm k_points.txt
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|
$ECHO "DONE"
|
|
cd ../
|
|
|
|
done
|
|
|
|
$ECHO " Running merge_wann.x for $PREFIX...\c"
|
|
$MERGE_WANN_COMMAND U wann_block5/wann_u.mat > merge_U_emp.out
|
|
$MERGE_WANN_COMMAND centres wann_block5/wann_centres.xyz > merge_centre_emp.out
|
|
mv wann_u.mat wann_emp_u.mat
|
|
mv wann_centres.xyz wann_emp_centres.xyz
|
|
|
|
$MERGE_WANN_COMMAND U wann_block1/wann_u.mat wann_block2/wann_u.mat wann_block3/wann_u.mat wann_block4/wann_u.mat > merge_U.out
|
|
$MERGE_WANN_COMMAND centres wann_block1/wann_centres.xyz wann_block2/wann_centres.xyz wann_block3/wann_centres.xyz wann_block4/wann_centres.xyz > merge_centre.out
|
|
$ECHO "DONE"
|
|
|
|
cat > $PREFIX.kcw-wann2kcw.in << EOF
|
|
W2K Silicon
|
|
&control
|
|
prefix='$PREFIX'
|
|
outdir='$TMP_DIR/'
|
|
kcw_iverbosity = 2
|
|
kcw_at_ks=.false.
|
|
read_unitary_matrix = .true.
|
|
calculation = 'wann2kcw'
|
|
mp1 = 2
|
|
mp2 = 2
|
|
mp3 = 2
|
|
/
|
|
&wannier
|
|
seedname = '$SEEDNAME'
|
|
check_ks = .true.
|
|
num_wann_occ = 38
|
|
num_wann_emp = 4
|
|
have_empty = .true.
|
|
has_disentangle = .false.
|
|
/
|
|
EOF
|
|
|
|
$ECHO " Running the interface to KCW for $PREFIX...\c"
|
|
$KCW_COMMAND -in $PREFIX.kcw-wann2kcw.in > $PREFIX.kcw-wann2kcw.out
|
|
$ECHO " done"
|
|
|
|
|
|
cat > $PREFIX.kcw-screen.in << EOF
|
|
KCW Silicon screen
|
|
&control
|
|
prefix='$PREFIX'
|
|
outdir='$TMP_DIR/'
|
|
kcw_iverbosity = 2
|
|
kcw_at_ks=.false.
|
|
read_unitary_matrix = .true.
|
|
calculation = 'screen'
|
|
lrpa =.false.
|
|
mp1 = 2
|
|
mp2 = 2
|
|
mp3 = 2
|
|
/
|
|
&wannier
|
|
seedname = 'wann'
|
|
check_ks = .true.
|
|
num_wann_occ = 38
|
|
num_wann_emp = 4
|
|
have_empty = .true.
|
|
has_disentangle = .false.
|
|
/
|
|
&screen
|
|
tr2 =1.0d-18
|
|
nmix = 4
|
|
niter = 33
|
|
check_spread = .true.
|
|
/
|
|
EOF
|
|
|
|
#$ECHO " Running the screening parameters calculation for $PREFIX...\c"
|
|
#$KCW_COMMAND -in $PREFIX.kcw-screen.in > $PREFIX.kcw-screen.out
|
|
#$ECHO " done"
|
|
|
|
echo 42 > file_alpharef.txt
|
|
for i in `seq 1 42`; do
|
|
echo $i 0.122 1.0000 >> file_alpharef.txt
|
|
done
|
|
|
|
cat > $PREFIX.kcw-ham.in << EOF
|
|
KI H2O
|
|
&control
|
|
prefix='$PREFIX'
|
|
outdir='$TMP_DIR'
|
|
kcw_iverbosity = 1
|
|
kcw_at_ks=.false.
|
|
homo_only = .false.
|
|
read_unitary_matrix = .true.
|
|
calculation = 'ham'
|
|
lrpa =.false.
|
|
mp1 = 2
|
|
mp2 = 2
|
|
mp3 = 2
|
|
/
|
|
&wannier
|
|
seedname = 'wann'
|
|
check_ks = .true.
|
|
num_wann_occ =38
|
|
num_wann_emp = 4
|
|
have_empty = .true.
|
|
has_disentangle = false.
|
|
/
|
|
&ham
|
|
do_bands = .true.
|
|
use_ws_distance = .true.
|
|
write_hr = .true.
|
|
on_site_only = .true.
|
|
/
|
|
K_POINTS crystal_b
|
|
5
|
|
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
|
|
0.5000000000 0.5000000000 0.5000000000 30 ! T
|
|
0.5000000000 0.0000000000 0.0000000000 30 ! L
|
|
0.5000000000 0.0000000000 0.5000000000 30 ! F
|
|
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
|
|
EOF
|
|
|
|
$ECHO " Running the KI hamiltonian calculation for $PREFIX...\c"
|
|
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-ham.in > $PREFIX.kcw-ham.out
|
|
$ECHO " done"
|
|
|
|
cd ../
|
|
|