mirror of https://gitlab.com/QEF/q-e.git
154 lines
3.6 KiB
Bash
Executable File
154 lines
3.6 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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$ECHO "This example shows how to use pw.x and turbo_davidson.x"
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$ECHO "to calculate the absorption spectrum of the CH4 molecule."
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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 turbo_davidson.x"
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PSEUDO_LIST="H.blyp-vbc.UPF C.blyp-mt.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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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " 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 $PARA_POSTFIX"
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TURBO_DAVIDSON_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_davidson.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 turbo_davidson.x as: $TURBO_DAVIDSON_COMMAND"
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$ECHO " running turbo_spectrum.x as: $TURBO_SPECTRUM_COMMAND"
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$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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PREFIX='CH4'
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# self-consistent calculation
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cat > $PREFIX.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='$PREFIX'
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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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ibrav = 1,
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celldm(1) = 20,
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nat = 5,
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ntyp = 2,
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ecutwfc = 25,
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ecutfock = 25,
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nbnd = 20,
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input_dft = 'B3LYP'
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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H 1.008 H.blyp-vbc.UPF
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C 12.011 C.blyp-mt.UPF
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ATOMIC_POSITIONS {angstrom}
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C 0.000000000 0.000000000 0.000000000
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H 0.642814093 0.642814093 0.642814093
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H -0.642814093 -0.642814093 0.642814093
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H 0.642814093 -0.642814093 -0.642814093
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H -0.642814093 0.642814093 -0.642814093
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K_POINTS {gamma}
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EOF
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$ECHO " Running the SCF calculation for $PREFIX..."
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$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
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$ECHO " done"
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# Perform the linear-response calculation
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cat > $PREFIX.tddfpt.in << EOF
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&lr_input
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prefix = '$PREFIX',
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outdir = '$TMP_DIR/',
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restart = .false.
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/
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&lr_dav
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d0psi_rs = .true.
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num_eign = 10,
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num_init = 20,
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num_basis_max = 80,
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residue_conv_thr = 1.0D-4,
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start = 0.0,
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finish = 1.5,
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step = 2.0D-4,
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broadening = 0.005,
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reference = 0.5,
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p_nbnd_occ = 4,
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p_nbnd_virt = 15,
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poor_of_ram = .false.
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poor_of_ram2 = .false.
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/
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EOF
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$ECHO " Running the TDDFPT calculation for $PREFIX..."
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$TURBO_DAVIDSON_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out
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$ECHO " done"
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