mirror of https://gitlab.com/QEF/q-e.git
172 lines
4.6 KiB
Bash
Executable File
172 lines
4.6 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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$ECHO "This example will calculate the initial state contribution for a Rh011 slab"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x initial_state.x"
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PSEUDO_LIST="Rh.pbe-rrkjus_lb.UPF Rhs.pbe-rrkjus_lb.UPF"
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$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
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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 $PARA_POSTFIX"
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IS_COMMAND="$PARA_PREFIX $BIN_DIR/initial_state.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 initial_state.x as: $IS_COMMAND"
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$ECHO
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#
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# self-consistent calculation. Note the definitions in ATOMIC_SPECIES and ntyp in &system
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#
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cat > rh011slab.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='Rh011',
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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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nat=5, ntyp=2,
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ibrav=0, celldm(1)=10.31510000,
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ecutwfc = 25, occupations='smearing', degauss = 0.02, smearing='mv',
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/
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&electrons
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mixing_beta = 0.3
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conv_thr = 1.0d-6
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/
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CELL_PARAMETERS alat
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0.50000000 0.00000000 0.00000000
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0.00000000 0.70710678 0.00000000
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0.00000000 0.00000000 3.00000000
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ATOMIC_SPECIES
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Rh 1.0 Rh.pbe-rrkjus_lb.UPF
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Rhs 1.0 Rhs.pbe-rrkjus_lb.UPF
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ATOMIC_POSITIONS (alat)
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Rh 0.25000000 0.35000000 0.50000000
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Rh 0.00000000 0.00000000 0.25000000
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Rh 0.25000000 0.35000000 0.00000000
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Rh 0.00000000 0.00000000 -0.25000000
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Rh 0.25000000 0.35000000 -0.50000000
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K_POINTS {gamma}
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EOF
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$ECHO
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$ECHO " running pw.x for Rh011 slab...\c"
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$PW_COMMAND < rh011slab.scf.in > rh011slab.scf.out
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check_failure $?
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$ECHO " done"
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# Initial state calculation as a post-processing tool
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#
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cat > rh011slab.istate.in << EOF
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&inputpp
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prefix='Rh011',
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outdir='$TMP_DIR'
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excite(1) = 2,
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/
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EOF
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$ECHO
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$ECHO " running initial_state.x for RhUS->RhsUS ...\c"
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$IS_COMMAND < rh011slab.istate.in > rh011slab.istate.out
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check_failure $?
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$ECHO " done"
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#
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# Extract data and write results
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#
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enbulk=$(grep "atom 3 type 1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
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enlay1=$(grep "atom 2 type 1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
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ensurf=$(grep "atom 1 type 1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
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clssurfry=$(echo "scale=5; ($enbulk)-($ensurf)" | bc)
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clssurfev=$(echo "scale=5; (($enbulk)-($ensurf))*13.6" | bc)
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clslay1ry=$(echo "scale=5; ($enbulk)-($enlay1)" | bc)
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clslay1ev=$(echo "scale=5; (($enbulk)-($enlay1))*13.6" | bc)
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$ECHO "" > initial-state.txt
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$ECHO "IS contribution for the bulk atom: $enbulk (Ry)" >> initial-state.txt
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$ECHO "IS contribution for the surface atom: $ensurf (Ry)" >> initial-state.txt
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$ECHO "IS contribution for the layer(-1) atom: $enlay1 (Ry)" >> initial-state.txt
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$ECHO "" >> initial-state.txt
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$ECHO "------------------------------------------" >> initial-state.txt
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$ECHO "" >> initial-state.txt
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$ECHO "IS shift surface: $clssurfev (eV)" >> initial-state.txt
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$ECHO "IS shift layer(-1): $clslay1ev (eV)" >> initial-state.txt
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$ECHO
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$ECHO " Results written in results/initial-state.txt !"
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$ECHO
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/Rh011.*
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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