mirror of https://gitlab.com/QEF/q-e.git
249 lines
5.9 KiB
Bash
Executable File
249 lines
5.9 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## HIGH VERBOSITY EXAMPLE
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##
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###############################################################################
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$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 of FeO"
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$ECHO "using DFT+U. Read file README for more details"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x"
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PSEUDO_LIST="O.pz-rrkjus.UPF Fe.pz-nd-rrkjus.UPF"
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$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 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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$ECHO "Aborting"
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exit 1
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fi
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done
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# how to run executables
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PW_COMMAND="$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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# self-consistent calculation with standard LDA
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cat > feo_LDA.in << EOF
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FeO
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FeO Wustite in LDA
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='feo_af',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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tprnfor = .true., tstress=.true.
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/
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&system
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ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
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ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, nspin=2,
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starting_magnetization(1)= 0.5,
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starting_magnetization(2)=-0.5,
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occupations='smearing', smearing='mv', degauss=0.01,
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-10
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mixing_fixed_ns = 0
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/
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ATOMIC_SPECIES
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Fe1 1. Fe.pz-nd-rrkjus.UPF
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Fe2 1. Fe.pz-nd-rrkjus.UPF
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O 1. O.pz-rrkjus.UPF
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ATOMIC_POSITIONS {crystal}
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Fe1 0.0 0.0 0.0
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Fe2 0.5 0.5 0.5
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O 0.25 0.25 0.25
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O 0.75 0.75 0.75
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CELL_PARAMETERS {alat}
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0.50 0.50 1.00
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0.50 1.00 0.50
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1.00 0.50 0.50
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {atomic}
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U Fe1-3d 0.0001
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U Fe2-3d 0.0001
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EOF
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$ECHO " running scf for FeO in LDA ...\c"
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$PW_COMMAND < feo_LDA.in > feo_LDA.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/feo_af*
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$ECHO " done"
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# self-consistent calculation with standard ns initial value
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cat > feo_standard.in << EOF
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FeO
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FeO Wustite whithin DFT+U using standard initial ns matrices
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='feo_af',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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tprnfor = .true., tstress=.true.
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/
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&system
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ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
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ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, nspin=2,
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starting_magnetization(1)= 0.5,
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starting_magnetization(2)=-0.5,
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occupations='smearing', smearing='mv', degauss=0.01,
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-10
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mixing_fixed_ns = 0
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/
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ATOMIC_SPECIES
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Fe1 1. Fe.pz-nd-rrkjus.UPF
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Fe2 1. Fe.pz-nd-rrkjus.UPF
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O 1. O.pz-rrkjus.UPF
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ATOMIC_POSITIONS {crystal}
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Fe1 0.0 0.0 0.0
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Fe2 0.5 0.5 0.5
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O 0.25 0.25 0.25
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O 0.75 0.75 0.75
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CELL_PARAMETERS {alat}
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0.50 0.50 1.00
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0.50 1.00 0.50
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1.00 0.50 0.50
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {atomic}
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U Fe1-3d 4.3
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U Fe2-3d 4.3
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EOF
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$ECHO " running scf for FeO in DFT+U using standard ns initial matrices...\c"
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$PW_COMMAND < feo_standard.in > feo_standard.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/feo_af*
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$ECHO " done"
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# self-consistent calculation with user-defined ns initial value
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cat > feo_user_ns.in << EOF
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FeO
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FeO Wustite whithin DFT+U with user-defined ns initial matrices
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='feo_af',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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tprnfor = .true., tstress=.true.
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/
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&system
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ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
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ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, nspin=2,
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starting_magnetization(1)= 0.5,
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starting_magnetization(2)=-0.5,
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occupations='smearing', smearing='mv', degauss=0.01,
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starting_ns_eigenvalue(5,2,1) = 1.d0
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starting_ns_eigenvalue(5,1,2) = 1.d0
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-10
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mixing_fixed_ns = 0
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/
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ATOMIC_SPECIES
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Fe1 1. Fe.pz-nd-rrkjus.UPF
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Fe2 1. Fe.pz-nd-rrkjus.UPF
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O 1. O.pz-rrkjus.UPF
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ATOMIC_POSITIONS {crystal}
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Fe1 0.0 0.0 0.0
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Fe2 0.5 0.5 0.5
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O 0.25 0.25 0.25
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O 0.75 0.75 0.75
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CELL_PARAMETERS {alat}
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0.50 0.50 1.00
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0.50 1.00 0.50
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1.00 0.50 0.50
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {atomic}
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U Fe1-3d 4.3
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U Fe2-3d 4.3
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EOF
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$ECHO " running scf for FeO in DFT+U using user-defined ns initial matrices...\c"
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$PW_COMMAND < feo_user_ns.in > feo_user_ns.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/feo_af*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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