#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x to calculate the total energy of FeO" $ECHO "using LDA+U approximation. Read file README for more details" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST="O.pz-rrkjus.UPF Fe.pz-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO # self-consistent calculation with standard LDA cat > feo_LDA.in << EOF FeO FeO Wustite in LDA &control calculation = 'scf' restart_mode='from_scratch', prefix='feo_af', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' tprnfor = .true., tstress=.true. / &system ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, starting_magnetization(1)= 0.0, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, occupations='smearing', smearing='mv', degauss=0.01, nspin=2, lda_plus_u=.true. Hubbard_U(2)=1.d-8, Hubbard_U(3)=1.d-8, / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-6 mixing_fixed_ns = 0 / CELL_PARAMETERS 0.50 0.50 1.00 0.50 1.00 0.50 1.00 0.50 0.50 ATOMIC_SPECIES O1 1. O.pz-rrkjus.UPF Fe1 1. Fe.pz-nd-rrkjus.UPF Fe2 1. Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} O1 0.25 0.25 0.25 O1 0.75 0.75 0.75 Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 K_POINTS {automatic} 2 2 2 0 0 0 EOF $ECHO " running scf for FeO in LDA ...\c" $PW_COMMAND < feo_LDA.in > feo_LDA.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/feo_af* $ECHO " done" # self-consistent calculation with standard ns initial value cat > feo_standard.in << EOF FeO FeO Wustite whithin LDA+U using standard initial ns matrices &control calculation = 'scf' restart_mode='from_scratch', prefix='feo_af', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' tprnfor = .true., tstress=.true. / &system ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, starting_magnetization(1)= 0.0, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, occupations='smearing', smearing='mv', degauss=0.01, nspin=2, lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3, / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-6 mixing_fixed_ns = 0 / CELL_PARAMETERS 0.50 0.50 1.00 0.50 1.00 0.50 1.00 0.50 0.50 ATOMIC_SPECIES O1 1. O.pz-rrkjus.UPF Fe1 1. Fe.pz-nd-rrkjus.UPF Fe2 1. Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} O1 0.25 0.25 0.25 O1 0.75 0.75 0.75 Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 K_POINTS {automatic} 2 2 2 0 0 0 EOF $ECHO " running scf for FeO in LDA+U using standard ns initial matrices...\c" $PW_COMMAND < feo_standard.in > feo_standard.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/feo_af* $ECHO " done" # self-consistent calculation with user-defined ns initial value cat > feo_user_ns.in << EOF FeO FeO Wustite whithin LDA+U with user-defined ns initial matrices &control calculation = 'scf' restart_mode='from_scratch', prefix='feo_af', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' tprnfor = .true., tstress=.true. / &system ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, starting_magnetization(1)= 0.0, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, occupations='smearing', smearing='mv', degauss=0.01, nspin=2, lda_plus_u=.true., Hubbard_U(2)=4.3, Hubbard_U(3)=4.3, starting_ns_eigenvalue(3,2,2) = 1.d0 starting_ns_eigenvalue(3,1,3) = 1.d0 / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-6 mixing_fixed_ns = 0 / CELL_PARAMETERS 0.50 0.50 1.00 0.50 1.00 0.50 1.00 0.50 0.50 ATOMIC_SPECIES O1 1. O.pz-rrkjus.UPF Fe1 1. Fe.pz-nd-rrkjus.UPF Fe2 1. Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} O1 0.25 0.25 0.25 O1 0.75 0.75 0.75 Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 K_POINTS {automatic} 2 2 2 0 0 0 EOF $ECHO " running scf for FeO in LDA+U using user-defined ns initial matrices...\c" $PW_COMMAND < feo_user_ns.in > feo_user_ns.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/feo_af* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done"