mirror of https://gitlab.com/QEF/q-e.git
180 lines
3.9 KiB
Bash
Executable File
180 lines
3.9 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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$ECHO "This example shows how to use pw.x to calculate the total energy"
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$ECHO "of graphite including van der Waal Grimme D3 semi-empirical correction"
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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"
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PSEUDO_LIST="C.pbe-n-rrkjus_psl.0.1.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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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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$ECHO
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$ECHO " running PBE Grimme D3 calculation for graphite\c"
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$ECHO
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# self-consistent calculation
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cat > graphite_d3.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='graphite'
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pseudo_dir = '$PSEUDO_DIR',
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outdir='$TMP_DIR'
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/
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&system
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ibrav = 0,
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celldm(1) =4.66,
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nat= 4,
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ntyp= 1,
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vdw_corr = 'dft-d3',
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ecutwfc = 37
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ecutrho = 318
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/
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&electrons
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conv_thr =1.0d-8
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/
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&ions
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/
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CELL_PARAMETERS alat
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1.0 0.0 0.0
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-0.5 0.8660254037844386 0.0
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0.0 0.0 3.60
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ATOMIC_SPECIES
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C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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C 0.00000 1.00000 0.75000
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C 0.66667 0.33333 0.75000
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C 0.00000 1.00000 0.25000
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C 0.33333 0.66667 0.25000
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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 graphite and Grimme D3 \c"
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$PW_COMMAND < graphite_d3.in > graphite_d3.out
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$ECHO " done"
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grep -e ! graphite_d3.out | tail -1
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/graphite*
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$ECHO " done"
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$ECHO
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$ECHO " running PBE Grimme D2 (london) calculation for graphite \c"
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$ECHO
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# self-consistent calculation
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cat > graphite_d2.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='graphite'
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pseudo_dir = '$PSEUDO_DIR',
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outdir='$TMP_DIR'
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/
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&system
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ibrav = 0,
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celldm(1) =4.66,
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nat= 4,
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ntyp= 1,
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vdw_corr = 'dft-d',
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ecutwfc = 37
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ecutrho = 318
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/
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&electrons
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conv_thr =1.0d-8
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/
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&ions
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/
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CELL_PARAMETERS alat
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1.0 0.0 0.0
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-0.5 0.8660254037844386 0.0
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0.0 0.0 3.60
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ATOMIC_SPECIES
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C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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C 0.00000 1.00000 0.75000
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C 0.66667 0.33333 0.75000
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C 0.00000 1.00000 0.25000
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C 0.33333 0.66667 0.25000
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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 graphite Grimme D2\c"
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$PW_COMMAND < graphite_d2.in > graphite_d2.out
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$ECHO " done"
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grep -e ! graphite_d2.out | tail -1
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/graphite*
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$ECHO " done"
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$ECHO "$EXAMPLE_DIR : done"
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