mirror of https://gitlab.com/QEF/q-e.git
430 lines
9.4 KiB
Bash
Executable File
430 lines
9.4 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 pw.x, kcw.x"
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$ECHO "to calculate the KI electronic structure of FCC Silicon. "
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x kcw.x"
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PSEUDO_LIST="Si_Dojo_LDA_FR.UPF"
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#Overwrite PSEUDO_DIR
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$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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# 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 $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running kcw.x as: $KCW_COMMAND"
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$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='Si'
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SEEDNAME='Si'
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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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ibrav=2,
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celldm(1)=10.263101844
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nat= 2, ntyp= 1,
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ecutwfc = 20.0,
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nbnd=40
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noncolin = .true.
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lspinorb = .true.
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starting_magnetization(1) = 0.001
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nosym = .true.
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/
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&ELECTRONS
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diagonalization='david'
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 0.5d-12
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/
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ATOMIC_SPECIES
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Si 28.085 Si_Dojo_LDA_FR.UPF
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ATOMIC_POSITIONS crystal
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS crystal
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8
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0.00000000 0.00000000 0.00000000 1.250000e-01
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0.00000000 0.00000000 0.50000000 1.250000e-01
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0.00000000 0.50000000 0.00000000 1.250000e-01
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0.00000000 0.50000000 0.50000000 1.250000e-01
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0.50000000 0.00000000 0.00000000 1.250000e-01
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0.50000000 0.00000000 0.50000000 1.250000e-01
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0.50000000 0.50000000 0.00000000 1.250000e-01
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0.50000000 0.50000000 0.50000000 1.250000e-01
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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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if [ ! -d wann_occ ]; then mkdir wann_occ ; fi
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cd wann_occ
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cat > $SEEDNAME.win << EOF
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num_bands = 8
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num_wann = 8
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exclude_bands = 9-40
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spinors = .true.
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use_ws_distance = .true.
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write_hr = .true.
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conv_window = 5
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conv_tol = 1D-10
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conv_noise_amp = 10000
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conv_noise_num = 5
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write_xyz = .true.
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write_u_matrices = .true.
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bands_plot = .true.
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bands_num_points = 40
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begin kpoint_path
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G 0.000 0.000 0.000 X 0.500 0.000 0.500
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X 0.500 0.000 0.500 U 0.625 0.250 0.625
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K 0.375 0.375 0.750 G 0.000 0.000 0.000
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G 0.000 0.000 0.000 L 0.500 0.500 0.500
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L 0.500 0.500 0.500 W 0.500 0.250 0.750
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W 0.500 0.250 0.750 U 0.500 0.000 0.500
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end kpoint_path
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num_iter = 100
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num_print_cycles = 10
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Begin Atoms_Frac
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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End Atoms_Frac
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Begin Projections
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f = 0.0, 0.0, 0.0 : sp3
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End Projections
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begin unit_cell_cart
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bohr
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-5.1315510 0.00000 5.1315510
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0.00000 5.1315510 5.1315510
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-5.1315510 5.1315510 0.00000
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end unit_cell_cart
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mp_grid = 2 2 2
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begin kpoints
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.50000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.50000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.50000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.50000000
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end kpoints
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EOF
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$ECHO " Running W90 -pp for $PREFIX...\c"
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$W90_COMMAND -pp $SEEDNAME.win
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$ECHO " done"
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cat > $PREFIX.pw2wann.in << EOF
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&inputpp
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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seedname = '$SEEDNAME'
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wan_mode = 'standalone'
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/
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EOF
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$ECHO " Running PW2W90 for $PREFIX...\c"
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$PW2W90_COMMAND < $PREFIX.pw2wann.in > $PREFIX.pw2wann.out
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$ECHO " done"
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$ECHO " Running W90 for $PREFIX...\c"
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$W90_COMMAND $SEEDNAME.win
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$ECHO " done"
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cd ../
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if [ ! -d wann_emp ]; then mkdir wann_emp; fi
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cd wann_emp
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################### EMPTY WANNIERIZATION
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cat > ${SEEDNAME}_emp.win << EOF
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num_bands = 32
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num_wann = 8
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exclude_bands = 1-8
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spinors = .true.
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use_ws_distance = .true.
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dis_froz_max = 8.83
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dis_win_max = 20
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conv_window = 5
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conv_tol = 1D-10
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conv_noise_amp = 10000
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conv_noise_num = 5
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write_hr = .true.
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write_xyz = .true.
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write_u_matrices = .true.
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bands_plot = .true.
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bands_num_points = 40
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begin kpoint_path
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G 0.000 0.000 0.000 X 0.500 0.000 0.500
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X 0.500 0.000 0.500 U 0.625 0.250 0.625
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K 0.375 0.375 0.750 G 0.000 0.000 0.000
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G 0.000 0.000 0.000 L 0.500 0.500 0.500
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L 0.500 0.500 0.500 W 0.500 0.250 0.750
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W 0.500 0.250 0.750 U 0.500 0.000 0.500
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end kpoint_path
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num_iter = 1000
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num_print_cycles = 10
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Begin Atoms_Frac
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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End Atoms_Frac
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Begin Projections
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f = 0.250, 0.250, 0.250 : sp3
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End Projections
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begin unit_cell_cart
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bohr
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-5.1315510 0.00000 5.1315510
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0.00000 5.1315510 5.1315510
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-5.1315510 5.1315510 0.00000
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end unit_cell_cart
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mp_grid = 2 2 2
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begin kpoints
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.50000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.50000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.50000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.50000000
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end kpoints
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EOF
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$ECHO " Running W90 -pp for $PREFIX EMPTY...\c"
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$W90_COMMAND -pp ${SEEDNAME}_emp.win
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$ECHO " done"
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cat > ${PREFIX}_emp.pw2wann.in << EOF
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&inputpp
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prefix='$PREFIX'
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outdir='$TMP_DIR/'
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seedname = '${SEEDNAME}_emp'
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wan_mode = 'standalone'
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/
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EOF
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$ECHO " Running PW2W90 for $PREFIX EMPTY...\c"
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$PW2W90_COMMAND < ${PREFIX}_emp.pw2wann.in > ${PREFIX}_emp.pw2wann.out
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$ECHO " done"
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$ECHO " Running W90 for $PREFIX EMPTY...\c"
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$W90_COMMAND ${SEEDNAME}_emp.win
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$ECHO " done"
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cd ../
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rm -fr ${SEEDNAME}_u.mat
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rm -fr ${SEEDNAME}_emp_u.mat
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rm -fr ${SEEDNAME}_emp_u_dis.mat
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rm -fr ${SEEDNAME}_centres.xyz
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rm -fr ${SEEDNAME}_emp_centres.xyz
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ln -s wann_occ/${SEEDNAME}_u.mat .
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ln -s wann_emp/${SEEDNAME}_emp_u.mat .
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ln -s wann_emp/${SEEDNAME}_emp_u_dis.mat .
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ln -s wann_occ/${SEEDNAME}_centres.xyz .
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ln -s wann_emp/${SEEDNAME}_emp_centres.xyz .
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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='$TMP_DIR/'
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kcw_iverbosity = 2
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kcw_at_ks=.false.
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read_unitary_matrix = .true.
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calculation = 'wann2kcw'
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mp1 = 2
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mp2 = 2
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mp3 = 2
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/
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&wannier
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seedname = 'Si'
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check_ks = .true.
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num_wann_occ = 8
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num_wann_emp = 8
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have_empty = .true.
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has_disentangle = .true.
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/
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EOF
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$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='$TMP_DIR/'
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kcw_iverbosity = 2
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kcw_at_ks=.false.
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read_unitary_matrix = .true.
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calculation = 'screen'
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lrpa =.false.
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mp1 = 2
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mp2 = 2
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mp3 = 2
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/
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&wannier
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seedname = 'Si'
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check_ks = .true.
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num_wann_occ = 8
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num_wann_emp = 8
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have_empty = .true.
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has_disentangle = .true.
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/
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&screen
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tr2 =1.0d-18
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nmix = 4
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niter = 33
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/
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EOF
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$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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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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/
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&wannier
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seedname = 'Si'
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check_ks = .true.
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num_wann_occ = 8
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num_wann_emp = 8
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have_empty = .true.
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has_disentangle = .true.
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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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8
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0.000 0.000 0.000 10 ! GAMMA
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0.500 0.000 0.500 10 ! X
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0.625 0.250 0.625 1 ! U
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0.375 0.375 0.750 10 ! K
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0.000 0.000 0.000 10 ! GAMMA
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0.500 0.500 0.500 10 ! L
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0.500 0.250 0.750 10 ! W
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0.500 0.000 0.500 1 ! U
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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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