mirror of https://gitlab.com/QEF/q-e.git
416 lines
9.9 KiB
Bash
Executable File
416 lines
9.9 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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$ECHO "This example shows how to use PostProc codes to calculate the total"
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$ECHO "and projected DOS, and to plot the Fermi Surface using XCrysDen."
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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 dos.x projwfc.x fs.x"
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PSEUDO_LIST="Ni.pz-nd-rrkjus.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 $PARA_POSTFIX"
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DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
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PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
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FS_COMMAND="$BIN_DIR/fs.x "
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running dos.x as: $DOS_COMMAND"
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$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
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$ECHO " running gnuplot as: $GP_COMMAND"
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$ECHO " running fs.x as: $FS_COMMAND"
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$ECHO
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# self-consistent calculation
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cat > ni.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='ni',
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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=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing', smearing='mv', degauss=0.02
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS
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60
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0.0625000 0.0625000 0.0625000 1.00
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0.0625000 0.0625000 0.1875000 3.00
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0.0625000 0.0625000 0.3125000 3.00
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0.0625000 0.0625000 0.4375000 3.00
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0.0625000 0.0625000 0.5625000 3.00
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0.0625000 0.0625000 0.6875000 3.00
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0.0625000 0.0625000 0.8125000 3.00
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0.0625000 0.0625000 0.9375000 3.00
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0.0625000 0.1875000 0.1875000 3.00
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0.0625000 0.1875000 0.3125000 6.00
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0.0625000 0.1875000 0.4375000 6.00
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0.0625000 0.1875000 0.5625000 6.00
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0.0625000 0.1875000 0.6875000 6.00
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0.0625000 0.1875000 0.8125000 6.00
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0.0625000 0.1875000 0.9375000 6.00
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0.0625000 0.3125000 0.3125000 3.00
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0.0625000 0.3125000 0.4375000 6.00
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0.0625000 0.3125000 0.5625000 6.00
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0.0625000 0.3125000 0.6875000 6.00
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0.0625000 0.3125000 0.8125000 6.00
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0.0625000 0.3125000 0.9375000 6.00
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0.0625000 0.4375000 0.4375000 3.00
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0.0625000 0.4375000 0.5625000 6.00
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0.0625000 0.4375000 0.6875000 6.00
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0.0625000 0.4375000 0.8125000 6.00
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0.0625000 0.4375000 0.9375000 6.00
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0.0625000 0.5625000 0.5625000 3.00
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0.0625000 0.5625000 0.6875000 6.00
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0.0625000 0.5625000 0.8125000 6.00
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0.0625000 0.6875000 0.6875000 3.00
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0.0625000 0.6875000 0.8125000 6.00
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0.0625000 0.8125000 0.8125000 3.00
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0.1875000 0.1875000 0.1875000 1.00
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0.1875000 0.1875000 0.3125000 3.00
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0.1875000 0.1875000 0.4375000 3.00
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0.1875000 0.1875000 0.5625000 3.00
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0.1875000 0.1875000 0.6875000 3.00
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0.1875000 0.1875000 0.8125000 3.00
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0.1875000 0.3125000 0.3125000 3.00
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0.1875000 0.3125000 0.4375000 6.00
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0.1875000 0.3125000 0.5625000 6.00
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0.1875000 0.3125000 0.6875000 6.00
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0.1875000 0.3125000 0.8125000 6.00
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0.1875000 0.4375000 0.4375000 3.00
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0.1875000 0.4375000 0.5625000 6.00
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0.1875000 0.4375000 0.6875000 6.00
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0.1875000 0.4375000 0.8125000 6.00
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0.1875000 0.5625000 0.5625000 3.00
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0.1875000 0.5625000 0.6875000 6.00
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0.1875000 0.6875000 0.6875000 3.00
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0.3125000 0.3125000 0.3125000 1.00
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0.3125000 0.3125000 0.4375000 3.00
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0.3125000 0.3125000 0.5625000 3.00
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0.3125000 0.3125000 0.6875000 3.00
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0.3125000 0.4375000 0.4375000 3.00
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0.3125000 0.4375000 0.5625000 6.00
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0.3125000 0.4375000 0.6875000 6.00
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0.3125000 0.5625000 0.5625000 3.00
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0.4375000 0.4375000 0.4375000 1.00
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0.4375000 0.4375000 0.5625000 3.00
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EOF
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$ECHO " running the scf calculation for Ni...\c"
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$PW_COMMAND < ni.scf.in > ni.scf.out
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check_failure $?
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$ECHO " done"
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# DOS calculation for Ni
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cat > ni.dos.in << EOF
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&control
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calculation='nscf'
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prefix='ni',
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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=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
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occupations='tetrahedra'
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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12 12 12 0 0 0
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EOF
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cat > ni.dos2.in << EOF
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&dos
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outdir='$TMP_DIR/'
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prefix='ni'
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fildos='ni.dos',
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Emin=5.0, Emax=25.0, DeltaE=0.1
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/
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EOF
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$ECHO " running DOS calculation for Ni...\c"
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$PW_COMMAND < ni.dos.in > ni.dos.out
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check_failure $?
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$DOS_COMMAND < ni.dos2.in > ni.dos2.out
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check_failure $?
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$ECHO " done"
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cat > ni.pdos.in << EOF
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&projwfc
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outdir='$TMP_DIR/'
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prefix='ni'
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Emin=5.0, Emax=25.0, DeltaE=0.1
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ngauss=1, degauss=0.02
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/
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EOF
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$ECHO " running PDOS calculation for Ni...\c"
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$PROJWFC_COMMAND < ni.pdos.in > ni.pdos.out
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO " Fermi Surface plot Spin-Polarized case..."
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# self-consistent calculation - Spin-Polarized (SP) case
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cat > ni.scf_SP.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='ni',
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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=2, celldm(1) =6.48, nat=1, ntyp=1,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.02
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nspin=2,
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starting_magnetization(1)=0.8
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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8 8 8 0 0 0
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EOF
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$ECHO " running the scf calculation spin-polarization ... \c"
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$PW_COMMAND < ni.scf_SP.in > ni.scf0.SP.out
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check_failure $?
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$ECHO " done"
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cat > ni.fs_SP.in << EOF
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&control
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calculation='nscf'
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prefix='ni',
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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=2,
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celldm(1) =6.48,
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nat=1,
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ntyp=1,
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ecutwfc = 24.0,
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ecutrho = 288.0,
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nbnd=8
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nspin=2,
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starting_magnetization(1)=0.8
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occupations='tetrahedra'
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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16 16 16 0 0 0
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EOF
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$ECHO " running the Fermi Surface calculation ... \c"
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$PW_COMMAND < ni.fs_SP.in > ni.fs_SP.out
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check_failure $?
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$ECHO " done"
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cat > FS.in <<EOF
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&fermi
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outdir='$TMP_DIR/'
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prefix='ni'
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/
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EOF
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$FS_COMMAND < FS.in > FS.out
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check_failure $?
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$ECHO
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$ECHO " Use 'xcrysden --bxsf results/ni_fsXX.bxsf', XX=up,dw to plot the Fermi Surface\c"
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$ECHO " done"
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##################
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$ECHO
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$ECHO " Fermi Surface plot Non-Spin-Polarized (NSP) case..."
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# self-consistent calculation - Non-Spin-Polarised case
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cat > ni.scf_NSP.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='ni',
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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=2, celldm(1) =6.48, nat=1, ntyp=1,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.02
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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8 8 8 0 0 0
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EOF
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$ECHO " running the scf calculation non spin-polarized case ... \c"
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$PW_COMMAND < ni.scf_NSP.in > ni.scf0.NSP.out
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check_failure $?
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$ECHO " done"
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cat > ni.fs_NSP.in << EOF
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&control
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calculation='nscf'
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prefix='ni',
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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=2,
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celldm(1) =6.48,
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nat=1,
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ntyp=1,
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ecutwfc = 24.0,
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ecutrho = 288.0,
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nbnd=8
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occupations='tetrahedra'
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS automatic
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16 16 16 0 0 0
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EOF
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$ECHO " running the Fermi Surface calculation ... \c"
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$PW_COMMAND < ni.fs_NSP.in > ni.fs_NSP.out
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check_failure $?
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$ECHO " done"
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cat > FS.in <<EOF
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&fermi
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outdir='$TMP_DIR/'
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prefix='ni'
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/
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EOF
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$FS_COMMAND < FS.in > FS.out
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check_failure $?
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$ECHO
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$ECHO " Use 'xcrysden --bxsf results/ni_fs.bxsf' to plot the Fermi Surface\c"
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$ECHO " done"
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/ni.*
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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