mirror of https://gitlab.com/QEF/q-e.git
156 lines
3.6 KiB
Bash
Executable File
156 lines
3.6 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 examples shows how to use pp.x to plot the squared modulus
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$ECHO of the Hubbard projector functions of DFT+U"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x pp.x"
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PSEUDO_LIST="Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF O.pbesol-n-rrkjus_psl.1.0.0.UPF"
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$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 $PARA_POSTFIX"
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PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.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 pp.x as: $PP_COMMAND"
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$ECHO
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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# self-consistent calculation
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cat > TiO2.scf.in << EOF
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='TiO2',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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disk_io = 'medium'
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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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/
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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 2 0 0 0
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HUBBARD {ortho-atomic}
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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...\c"
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$PW_COMMAND < TiO2.scf.in > TiO2.scf.out
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$ECHO " done"
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# Post-processing
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cat > TiO2.pp.in << EOF
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&INPUTPP
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prefix = 'TiO2'
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outdir = '$TMP_DIR/',
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filplot = 'hub'
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plot_num = 25
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nc(1) = 2
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nc(2) = 2
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nc(3) = 2
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n0(1) = 1
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n0(2) = 1
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n0(3) = 1
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/
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&PLOT
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iflag = 3
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output_format = 5
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fileout = 'plot.xsf'
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/
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EOF
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$ECHO " Running the post-processing for TiO2...\c"
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$PP_COMMAND < TiO2.pp.in > TiO2.pp.out
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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