mirror of https://gitlab.com/QEF/q-e.git
300 lines
6.6 KiB
Bash
Executable File
300 lines
6.6 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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$ECHO "This example tests K-edge X-ray absorption spectra calculation"
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$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 xspectra.x "
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PSEUDO_LIST="Ni_PBE_TM_2pj.UPF O_PBE_TM.UPF"
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PSEUDO_DIR="$EXAMPLE_DIR/pseudo"
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BIN_DIR="$EXAMPLE_DIR/../../bin/"
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TMP_DIR="$EXAMPLE_DIR/results/tmp"
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$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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# clean directory results
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rm -rf ./results/*
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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 "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 $PARA_POSTFIX"
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X_COMMAND="$PARA_PREFIX $BIN_DIR/xspectra.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 xspectra.x as: $X_COMMAND"
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$ECHO
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$ECHO
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$ECHO "WARNING : All these calculations are underconverged"
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$ECHO " (These are simple quick tests) "
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$ECHO
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$ECHO
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$ECHO
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$ECHO "###########################################"
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$ECHO "# NiO #"
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$ECHO "# Calculation of K-edge XAS without #"
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$ECHO "# a core-hole in the final state #"
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$ECHO "# #"
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$ECHO "# The parameters of this run are not #"
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$ECHO "# converged. To obtain converged #"
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$ECHO "# parameters see : #"
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$ECHO "# C. Gougoussis, M.Calandra, A. Seitsonen,#"
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$ECHO "# Ch. Brouder, A. Shukla, F. Mauri #"
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$ECHO "# Phys. Rev. B 79, 045118 (2009) #"
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$ECHO "###########################################"
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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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# extracting core wavefunction
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$ECHO " extracting core wavefunction from pseudo...\c"
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../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/Ni_PBE_TM_2pj.UPF > ./Ni.wfc
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$ECHO " done"
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$ECHO "#"
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$ECHO "# self-consistent calculation for NiO."
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$ECHO "# Hubbard U is enabled"
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$ECHO "#"
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cat > NiO.scf.in << EOF
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&control
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calculation='scf',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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prefix='NiO',
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/
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&system
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ibrav = 5 ,
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celldm(1) =9.67155,
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celldm(4)=0.8333333333,
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nat = 4 ,
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ntyp = 3 ,
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nspin=2,
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ecutwfc = 70.0,
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starting_magnetization(1)=1.0,
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starting_magnetization(2)=-1.0,
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tot_magnetization = 0.0
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nbnd=24,
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lda_plus_u=.true.,
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Hubbard_U(1)=7.6,
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Hubbard_U(2)=7.6,
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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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Ni 58.6934 Ni_PBE_TM_2pj.UPF
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NiB 58.6934 Ni_PBE_TM_2pj.UPF
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O 15.9994 O_PBE_TM.UPF
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ATOMIC_POSITIONS crystal
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Ni 0.0000000000 0.0000000000 0.0000000000
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NiB -.5000000000 1.5000000000 -.5000000000
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O 0.7500000000 -.2500000000 -.2500000000
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O -.7500000000 0.2500000000 0.2500000000
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K_POINTS automatic
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1 1 1 0 0 0
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EOF
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$ECHO " running pw.x for NiO ...\c"
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$PW_COMMAND < NiO.scf.in > NiO.scf.out
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check_failure $?
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$ECHO " done"
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$ECHO "#"
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$ECHO "# xanes calculations"
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$ECHO "# cutting occupied states "
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$ECHO "#"
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$ECHO "# x-ray absorption spectrum calculation"
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$ECHO "# dipolar part"
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$ECHO "#"
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cat > NiO.xspectra_dip.in << EOF
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&input_xspectra
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calculation='xanes_dipole',
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prefix='NiO',
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outdir='$TMP_DIR/',
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xniter=1000,
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xcheck_conv=50,
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xepsilon(1)=1.0,
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xepsilon(2)=0.0,
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xepsilon(3)=0.0,
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xiabs=1,
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x_save_file='NiO.xspectra_dip.sav',
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xerror=0.001,
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/
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&plot
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xnepoint=300,
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xgamma=0.8,
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xemin=-10.0,
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xemax=20.0,
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terminator=.true.,
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cut_occ_states=.true.,
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/
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&pseudos
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filecore='Ni.wfc',
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r_paw(1)=1.5,
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/
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&cut_occ
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cut_desmooth=0.1,
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/
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2 2 2 0 0 0
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EOF
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$ECHO " running xspectra.x ...\c"
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$X_COMMAND < NiO.xspectra_dip.in > NiO.xspectra_dip.out
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check_failure $?
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mv xanes.dat NiO.xspectra_dip.dat
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$ECHO " done"
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$ECHO "#"
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$ECHO "# now we calculate again the cross"
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$ECHO "# section from the .sav file"
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$ECHO "# with a different broadening"
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$ECHO "# without need of performing a new lanczos"
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$ECHO "#"
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cat > NiO.xspectra_dip_replot.in << EOF
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&input_xspectra
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calculation='xanes_dipole',
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prefix='NiO',
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outdir='$TMP_DIR/',
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xonly_plot=.true.,
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xniter=1000,
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xcheck_conv=50,
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xepsilon(1)=1.0,
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xepsilon(2)=0.0,
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xepsilon(3)=0.0,
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xiabs=1,
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x_save_file='NiO.xspectra_dip.sav',
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xerror=0.001,
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/
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&plot
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xnepoint=300,
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xgamma=1.5,
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xemin=-10.0,
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xemax=20.0,
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terminator=.true.,
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cut_occ_states=.true.,
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/
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&pseudos
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filecore='Ni.wfc',
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r_paw(1)=1.5,
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/
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&cut_occ
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cut_desmooth=0.1,
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/
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2 2 2 0 0 0
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EOF
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$ECHO " running xspectra.x ...\c"
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$X_COMMAND < NiO.xspectra_dip_replot.in > NiO.xspectra_dip_replot.out
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check_failure $?
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mv xanes.dat NiO.xspectra_dip_replot.dat
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$ECHO " done"
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$ECHO "# "
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$ECHO "# quadrupolar part"
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$ECHO "#"
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cat > NiO.xspectra_qua.in << EOF
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&input_xspectra
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calculation='xanes_quadrupole',
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prefix='NiO',
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outdir='$TMP_DIR/',
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xniter=1000,
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xcheck_conv=50,
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xepsilon(1)=1.0,
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xepsilon(2)=-1.0,
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xepsilon(3)=0.0,
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xkvec(1)=1.0,
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xkvec(2)=1.0,
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xkvec(3)=-1.0,
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xiabs=1,
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x_save_file='NiO.xspectra_qua.sav',
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xerror=0.001,
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/
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&plot
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xnepoint=300,
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xgamma=0.8,
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xemin=-10.0,
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xemax=20.0,
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terminator=.true.,
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cut_occ_states=.true.,
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/
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&pseudos
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filecore='Ni.wfc',
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r_paw(2)=1.5,
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/
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&cut_occ
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cut_desmooth=0.1,
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/
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2 2 2 0 0 0
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EOF
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$ECHO " running xspectra.x ...\c"
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$X_COMMAND < NiO.xspectra_qua.in > NiO.xspectra_qua.out
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check_failure $?
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mv xanes.dat NiO.xspectra_qua.dat # this is the cross section
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$ECHO " done"
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exit
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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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