mirror of https://gitlab.com/QEF/q-e.git
160 lines
3.4 KiB
Bash
Executable File
160 lines
3.4 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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$ECHO "This example shows how to use pw.x and ph.x to calculate dynamic"
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$ECHO "polarizability of methane 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 ph.x"
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PSEUDO_LIST="C.pz-vbc.UPF H.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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# 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 $PARA_POSTFIX"
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PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.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 ph.x as: $PH_COMMAND"
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$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/ch4*
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rm -rf $TMP_DIR/_ph0/ch4*
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$ECHO " done"
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# self-consistent calculation
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chbl=1.10 #C-H bond length in CH4
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bohr=0.529177
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n=5
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lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u.
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pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc )
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ecut=40
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#
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cat > ch4.scf.in << EOF
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&control
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calculation='relax'
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prefix='ch4',
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restart_mode='from_scratch',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 1, celldm(1) = $lc, nat= 5, ntyp= 2,
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ecutwfc = $ecut
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/
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&electrons
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/
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&ions
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/
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ATOMIC_SPECIES
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C 12.0107 C.pz-vbc.UPF
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H 1.00794 H.pz-vbc.UPF
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ATOMIC_POSITIONS alat
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C 0.00 0.00 0.00
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H $pos $pos $pos
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H $pos -$pos -$pos
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H -$pos -$pos $pos
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H -$pos $pos -$pos
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K_POINTS
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1
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0.00 0.00 0.00 1.0
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EOF
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#
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < ch4.scf.in > ch4.scf.out
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check_failure $?
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$ECHO " done"
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#
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# dynamic polarizability calculation
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#
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cat > ch4.fpol.in << EOF
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&inputph
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tr2_ph=1.0d-14,
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prefix='ch4',
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epsil=.true.,
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trans=.false.,
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fpol=.true.,
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amass(1)=12.0107,
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amass(2)=1.00794,
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outdir='$TMP_DIR/',
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fildyn='ch4.dynG',
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/
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0.0 0.0 0.0
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FREQUENCIES
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2
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0.0d0
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1.5d0
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EOF
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#
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$ECHO " running the dynamic polarizability calculation ...\c"
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$PH_COMMAND < ch4.fpol.in > ch4.fpol.out
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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