mirror of https://gitlab.com/QEF/q-e.git
360 lines
10 KiB
Bash
Executable File
360 lines
10 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## GCSCF EXAMPLE
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##
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###############################################################################
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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 "run_example_GCSCF: starting"
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$ECHO
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$ECHO "This example shows how to use grand canonical SCF (GCSCF) to"
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$ECHO "calculate Al(001) using bc2 & bc3 boundary conditions."
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$ECHO
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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="Al.pbe-n-van.UPF H.pbe-van_ak.UPF O.pbe-van_ak.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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echo $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE
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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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# constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal),
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# target mu = potential of zero charge (neutral surface)
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cat > Al001_bc2_GCSCF_v00.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='Al001_bc2_GCSCF_v00',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc2'
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lgcscf = .TRUE.
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gcscf_mu = -4.2510
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.1
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc2 (vacuum-slab-metal)"
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$ECHO " (target mu = 0V vs pzc)...\c"
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$PW_COMMAND < Al001_bc2_GCSCF_v00.in > Al001_bc2_GCSCF_v00.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc2_GCSCF_v00.esm1 $TMP_DIR/Al001_bc2_GCSCF_v00.xml .
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# constant-mu calculation for Al(001) with ESM bc2 (vacuum-slab-metal),
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# target mu = +0.5V vs pzc
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cat > Al001_bc2_GCSCF_vp05.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='Al001_bc2_GCSCF_vp05',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc2'
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lgcscf = .TRUE.
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gcscf_mu = -4.7510
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc2 (vacuum-slab-metal)"
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$ECHO " (target mu = +0.5V vs pzc)...\c"
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$PW_COMMAND < Al001_bc2_GCSCF_vp05.in > Al001_bc2_GCSCF_vp05.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc2_GCSCF_vp05.esm1 $TMP_DIR/Al001_bc2_GCSCF_vp05.xml .
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# constant-mu calculation for Al(001) with ESM bc2 (vacuum-slab-metal),
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# target mu = -0.5V vs pzc
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cat > Al001_bc2_GCSCF_vm05.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='Al001_bc2_GCSCF_vm05',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc2'
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lgcscf = .TRUE.
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gcscf_mu = -3.7510
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc2 (vacuum-slab-metal)"
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$ECHO " (target mu = -0.5V vs pzc)...\c"
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$PW_COMMAND < Al001_bc2_GCSCF_vm05.in > Al001_bc2_GCSCF_vm05.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc2_GCSCF_vm05.esm1 $TMP_DIR/Al001_bc2_GCSCF_vm05.xml .
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# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
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# target mu = potential of zero charge (neutral surface)
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cat > Al001_bc3_GCSCF_v00.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='Al001_bc3_GCSCF_v00',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc3'
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lgcscf = .TRUE.
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gcscf_mu = -4.2490
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
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$ECHO " (target mu = 0V vs pzc)...\c"
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$PW_COMMAND < Al001_bc3_GCSCF_v00.in > Al001_bc3_GCSCF_v00.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc3_GCSCF_v00.esm1 $TMP_DIR/Al001_bc3_GCSCF_v00.xml .
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# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
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# target mu = +0.5V vs pzc
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cat > Al001_bc3_GCSCF_vp05.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='Al001_bc3_GCSCF_vp05',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc3'
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lgcscf = .TRUE.
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gcscf_mu = -4.7490
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
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$ECHO " (target mu = +0.5V vs pzc)...\c"
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$PW_COMMAND < Al001_bc3_GCSCF_vp05.in > Al001_bc3_GCSCF_vp05.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc3_GCSCF_vp05.esm1 $TMP_DIR/Al001_bc3_GCSCF_vp05.xml .
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# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
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# target mu = -0.5V vs pzc
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cat > Al001_bc3_GCSCF_vm05.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='Al001_bc3_GCSCF_vm05',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor = .TRUE.
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/
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&system
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ibrav = 0,
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nat= 4, ntyp= 1,
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ecutwfc = 20.0,
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occupations='smearing', smearing='mp', degauss=0.03
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assume_isolated='esm', esm_bc='bc3'
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lgcscf = .TRUE.
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gcscf_mu = -3.7490
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gcscf_conv_thr = 1.d-2
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/
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&electrons
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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CELL_PARAMETERS angstrom
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5.7269000760 0.0000000000 0.0000000000
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0.0000000000 5.7269000760 0.0000000000
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0.0000000000 0.0000000000 11.9999975199
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ATOMIC_POSITIONS angstrom
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634500380 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634500380 0.0000000000
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Al 2.8634500380 2.8634500380 0.0000000000
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K_POINTS automatic
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6 6 1 1 1 0
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EOF
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$ECHO " running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
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$ECHO " (target mu = -0.5V vs pzc)...\c"
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$PW_COMMAND < Al001_bc3_GCSCF_vm05.in > Al001_bc3_GCSCF_vm05.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/Al001_bc3_GCSCF_vm05.esm1 $TMP_DIR/Al001_bc3_GCSCF_vm05.xml .
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/
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$ECHO " done"
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$ECHO
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$ECHO "run_example_GCSCF: done"
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