mirror of https://gitlab.com/QEF/q-e.git
320 lines
8.1 KiB
Bash
Executable File
320 lines
8.1 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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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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$ECHO "This example shows how to use pw.x, pp.x, and average.x to"
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$ECHO "compute the work function of a metal using the slab-supercell"
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$ECHO "approximation. This example is of a 4 layer unrelaxed Al(100) slab"
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$ECHO "with 5 equivalent layers of vacuum between the surfaces."
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$ECHO
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$ECHO "The work function will be computed two ways:"
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$ECHO "1) Calculating directly the difference between the potential in"
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$ECHO " the vacuum region and the Fermi energy of the slab."
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$ECHO
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$ECHO "2) By referencing the macroscopic average of the potential"
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$ECHO " of the interior of the slab to that of a bulk calculation, and"
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$ECHO " taking the difference of the V_vacuum of the slab and E_Fermi"
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$ECHO " of the bulk."
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$ECHO
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$ECHO "The work functions will be written in a file Al100.wf.data"
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$ECHO "If gnuplot is detected, a plot will be generated Al100.wf.eps"
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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 average.x"
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PSEUDO_LIST=" Al.pbe-rrkj.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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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for gnuplot
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GP_COMMAND=`which gnuplot 2>/dev/null`
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if [ "$GP_COMMAND" = "" ]; then
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$ECHO
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$ECHO "gnuplot not in PATH"
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$ECHO "Results will not be plotted"
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fi
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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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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX"
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AVG_COMMAND="$BIN_DIR/average.x"
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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 " running average.x as: $AVG_COMMAND"
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$ECHO " running gnuplot as: $GP_COMMAND"
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$ECHO
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# self-consistent calculation for Al(100)
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cat > Al100.in << EOF
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&CONTROL
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calculation = "scf",
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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 = 6,
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celldm(1) = 5.4235090117D0,
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celldm(3) = 6.3639610306789276D0,
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nat = 4,
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ntyp = 1,
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ecutwfc = 15.D0,
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occupations = "smearing",
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smearing = "m-v",
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degauss = 0.05D0,
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nr3 = 144,
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/
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&ELECTRONS
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conv_thr = 1.D-10,
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mixing_beta = 0.7D0,
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/
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ATOMIC_SPECIES
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Al 1.0 Al.pbe-rrkj.UPF
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ATOMIC_POSITIONS
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Al 0.00000000 0.00000000 4.2426406871192848
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Al 0.50000000 0.50000000 3.5355339059327378
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Al 0.00000000 0.00000000 2.8284271247461898
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Al 0.50000000 0.50000000 2.1213203435596428
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K_POINTS {automatic}
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3 3 1 1 1 0
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EOF
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$ECHO " running the scf calculation for Al(100) ...\c"
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$PW_COMMAND < Al100.in > Al100.out
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$ECHO " done"
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# post-processing for potential
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cat > Al100.pp.in << EOF
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&inputPP
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outdir='$TMP_DIR',
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plot_num=11
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filplot = 'Al100.pot'
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/
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&plot
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iflag=3,
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output_format=3
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/
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EOF
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$ECHO " running pp.x to obtain 3D potential file ...\c"
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$PP_COMMAND < Al100.pp.in > Al100.pp.out
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$ECHO " done"
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# calculating macroscopic averages of Au(100)
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cat > Al100.avg.in <<EOF
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1
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Al100.pot
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1.D0
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1440
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3
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3.835000000
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EOF
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$ECHO " Obtaining 1D macroscopic average of potential ...\c"
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$AVG_COMMAND < Al100.avg.in > Al100.avg.out
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$ECHO " done"
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# copy file produced by average.x for later usage
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mv avg.dat Al100.avg.dat
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# self-consistent calculation for Al bulk ref
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cat > Al.bulkref.in << EOF
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&CONTROL
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calculation = "scf",
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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 = 1,
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celldm(1) = 7.67000000D0,
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nat = 4,
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ntyp = 1,
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ecutwfc = 25.D0,
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occupations = "smearing",
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smearing = "m-v",
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degauss = 0.05D0,
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/
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&ELECTRONS
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conv_thr = 1.D-10,
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mixing_beta = 0.7D0,
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/
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ATOMIC_SPECIES
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Al 1.0 Al.pbe-rrkj.UPF
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ATOMIC_POSITIONS
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Al 0.0000000 0.0000000 0.000000
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Al 0.5000000 0.5000000 0.000000
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Al 0.0000000 0.5000000 0.500000
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Al 0.5000000 0.0000000 0.500000
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K_POINTS {automatic}
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3 3 3 1 1 1
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EOF
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$ECHO " running the scf calculation for the Al bulk reference ...\c"
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$PW_COMMAND < Al.bulkref.in > Al.bulkref.out
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$ECHO " done"
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# post-processing for potential
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cat > Al.bulkref.pp.in << EOF
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&inputPP
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outdir='$TMP_DIR',
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plot_num=11
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filplot = 'Albulkrefpot'
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/
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&plot
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iflag=3,
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output_format=3
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/
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EOF
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$ECHO " running pp.x to obtain 3D Bulk potential file ...\c"
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$PP_COMMAND < Al.bulkref.pp.in > Al.bulkref.pp.out
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$ECHO " done"
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# calculating macroscopic averages of Au(100)
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cat > Al.bulkref.avg.in <<EOF
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1
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Albulkrefpot
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1.D0
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25
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3
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7.67000000000
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EOF
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$ECHO " Obtaining 1D macroscopic average of bulk potential ...\c"
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$AVG_COMMAND < Al.bulkref.avg.in > Al.bulkref.avg.out
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$ECHO " done"
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# copy file produced by average.x for later usage
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mv avg.dat Al.bulkref.avg.dat
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# Extract the Fermi energies and V references
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# script written specific to this example
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eFermiSlab=`grep "Fermi" Al100.out | cut -d \ -f 14`
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eFermiBulk=`grep "Fermi" Al.bulkref.out | cut -d \ -f 14`
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vVac=`grep "0.000000000" Al100.avg.dat | cut -d \ -f 13`
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vBulk=`grep "0.000000000" Al.bulkref.avg.dat | cut -d \ -f 12`
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vSlab=`grep "17.8087" Al100.avg.dat | cut -d \ -f 10`
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vVac=`awk "BEGIN{print $vVac*13.6058}"`
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vBulk=`awk "BEGIN{print $vBulk*13.6058}"`
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vSlab=`awk "BEGIN{print $vSlab*13.6058}"`
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eFermiBulk=`awk "BEGIN{print $eFermiBulk-$vBulk+$vSlab}"`
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wf1=`awk "BEGIN{ print $vVac-$eFermiSlab }"`
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wf2=`awk "BEGIN{ print $vVac-$eFermiBulk }"`
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#
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# if gnuplot was found, the results are plotted
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#
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot.tmp <<EOF
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set term postscript eps enhanced
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set output 'Al100.wf.eps'
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set xr [0.0:18]
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set yr [-12:9]
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set ytics -12, 1, 9
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set xlabel "Length (Angstroms)"
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set ylabel "Energy (eV)"
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# set key 11,6.5
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set size sq 1,1
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set label 1 "V_{Vacuum}" at 18.2, 5.4
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set label 2 "E_{Fermi, Slab}" at 18.2, 1.6
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set label 3 "E_{Fermi, Bulk}" at 18.2, 0.6
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set label 4 "V_{Bulk}" at 18.2, -6.4
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set label 5 "Work function calculated \n with no bulk reference \n {/Symbol F} = $wf1 eV" at 19, -0.7
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set label 6 "Work function calculated \n with bulk reference \n {/Symbol F} = $wf2 eV" at 19, -4
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plot 'Al100.avg.dat' using (\$1*0.52918):(\$3*13.6058) with lines linewidth 5 title 'V_{Macroscopic Average, Slab}', \
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'Al100.avg.dat' using (\$1*0.52918):(\$2*13.6058) with lines linewidth 1 title 'V_{Planar Average, Slab}', \
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$vSlab with lines linewidth 2 notitle, \
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$eFermiSlab with lines linewidth 2 notitle, \
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$eFermiBulk with lines linewidth 2 notitle
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EOF
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$ECHO " Plotting averages and work function results ...\c"
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$GP_COMMAND < gnuplot.tmp
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$ECHO " done"
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rm gnuplot.tmp
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fi
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$ECHO " Writing work function results to file ...\c"
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cat> Al100.wf.data <<EOF
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The work function calculated without a bulk reference:
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WF = $wf1
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The work function calculated with a bulk reference:
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WF = $wf2
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EOF
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR ...\c"
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rm -rf $TMP_DIR/pwscf.*
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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