mirror of https://gitlab.com/QEF/q-e.git
147 lines
3.2 KiB
Bash
Executable File
147 lines
3.2 KiB
Bash
Executable File
#!/bin/sh
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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 and turbo_eels.x"
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$ECHO "to calculate the electron energy loss spectrum of bulk Al"
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$ECHO "using the Sternheimer algorithm."
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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_eels.x"
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PSEUDO_LIST="Al.pz-vbc.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 $PARA_POSTFIX"
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TURBO_EELS_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_eels.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_eels.x as: $TURBO_EELS_COMMAND"
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$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='Al'
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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= 2,
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celldm(1) =7.60,
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nat= 1,
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ntyp= 1,
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smearing='mp'
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degauss=0.02,
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occupations='smearing'
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ecutwfc =16.0,
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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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Al 0.0 Al.pz-vbc.UPF
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ATOMIC_POSITIONS (alat)
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Al 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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3 3 3 1 1 1
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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 = '$TMP_DIR/',
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restart = .false.
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/
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&lr_control
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calculator = 'sternheimer'
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itermax = 100
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q1 = 0.621
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q2 = 0.0
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q3 = 0.0
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units = 0
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start = 0.0
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end = 3.6
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increment = 0.036
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epsil = 0.1
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/
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EOF
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$ECHO " Running the TDDFPT calculation for $PREFIX..."
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$TURBO_EELS_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out
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$ECHO " done"
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