mirror of https://gitlab.com/QEF/q-e.git
388 lines
8.9 KiB
Bash
Executable File
388 lines
8.9 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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$ECHO "This example shows how to calculate the phonon dispersion on a GRID"
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$ECHO "for AlAs in zincblende structure. Both q-points and irreps are split."
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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 q2r.x matdyn.x plotband.x"
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PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.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 " checking that needed directories and files exist...\c"
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# check for gnuplot
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GP_COMMAND=`which gnuplot 2>/dev/null`
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if [ "$GP_COMMAND" = "" ]; then
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$ECHO
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$ECHO "gnuplot not in PATH"
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$ECHO "Results will not be plotted"
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fi
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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_3" ; 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_3
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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 $PARA_POSTFIX"
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Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
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MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
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PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
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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 " running q2r.x as: $Q2R_COMMAND"
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$ECHO " running matdyn.x as: $MATDYN_COMMAND"
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$ECHO " running plotband.x as: $PLOTBAND_COMMAND"
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$ECHO " running gnuplot as: $GP_COMMAND"
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$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/alas*
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rm -rf $TMP_DIR/_ph0/alas*
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for q in `seq 1 8 ` ; do
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for irr in `seq 1 6` ; do
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rm -rf $TMP_DIR/$q.$irr
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done
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done
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$ECHO " done"
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PREFIX='alas'
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# self-consistent calculation
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cat > alas.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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tstress = .true.
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tprnfor = .true.
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prefix='$PREFIX',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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wf_collect=.true.
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/
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&system
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ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2,
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ecutwfc =16.0
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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As 74.92 As.pz-bhs.UPF
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ATOMIC_POSITIONS (alat)
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Al 0.00 0.00 0.00
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As 0.25 0.25 0.25
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K_POINTS
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2
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0.25 0.25 0.25 1.0
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0.25 0.25 0.75 3.0
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EOF
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < alas.scf.in > alas.scf.out
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check_failure $?
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$ECHO " done"
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#
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# Initial calculation, only band structure. Note that here and in pw.x
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# you can use a different number of processors with respect to the
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# phonon calculation using the wf_collect=.true. flag.
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#
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cat > alas.ph.wfc.in << EOF
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phonons of AlAs
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&inputph
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tr2_ph=1.0d-12,
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prefix='$PREFIX',
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ldisp=.true.,
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nq1=4, nq2=4, nq3=4
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only_wfc=.true.,
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lqdir=.true.,
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outdir='$TMP_DIR/',
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fildyn='$PREFIX.dyn.xml',
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/
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EOF
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$ECHO " running the band structure calculation ...\c"
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$PH_COMMAND < alas.ph.wfc.in > alas.ph.wfc.out
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check_failure $?
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$ECHO " done"
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#
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# Initial calculation, initial part of the dynamical matrix
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#
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cat > alas.ph.in0 << EOF
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phonons of AlAs
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&inputph
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tr2_ph=1.0d-12,
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prefix='$PREFIX',
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ldisp=.true.,
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nq1=4, nq2=4, nq3=4
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only_init=.true.,
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recover=.true.
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lqdir=.true.,
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outdir='$TMP_DIR/',
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fildyn='$PREFIX.dyn.xml',
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/
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EOF
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$ECHO " running the initialization phonon calculation ...\c"
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$PH_COMMAND < alas.ph.in0 > alas.ph.out0
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check_failure $?
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$ECHO " done"
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for q in `seq 1 8 ` ; do
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for irr in `seq 1 6` ; do
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cat > input.$q.$irr << EOF
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phonons of AlAs
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&inputph
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tr2_ph=1.0d-12,
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prefix='$PREFIX',
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ldisp=.true.,
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lqdir=.true.,
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nq1=4, nq2=4, nq3=4
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start_q=$q
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last_q=$q
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start_irr=$irr
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last_irr=$irr
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recover=.true.,
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low_directory_check=.true.
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outdir="$TMP_DIR/$q.$irr",
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fildyn='$PREFIX.dyn.xml',
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/
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EOF
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mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.q_$q
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mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave
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cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/$q.$irr
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cp $TMP_DIR/_ph0/$PREFIX.phsave/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave
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if [ "$q" != "1" ]; then
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cp -r $TMP_DIR/_ph0/$PREFIX.q_$q/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.q_$q
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fi
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$ECHO " running the phonon calculation for q= " $q " irr=" $irr "...\c"
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$PH_COMMAND < input.$q.$irr > output.$q.$irr
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$ECHO " done"
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done
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done
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#
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# Collecting all results in a single directory:
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#
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for q in `seq 1 8 ` ; do
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for irr in `seq 1 6` ; do
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\cp -f $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave/dynmat.$q.$irr.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null
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done
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#
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# collect also the representation 0 (contribution to the dynamical
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# matrix independent from the induced charge).
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#
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\cp -f $TMP_DIR/$q.1/_ph0/$PREFIX.phsave/dynmat.$q.0.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null
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done
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#
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# cp electric field part
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#
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\cp -f $TMP_DIR/1.1/_ph0/$PREFIX.phsave/tensors.xml $TMP_DIR/_ph0/$PREFIX.phsave
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#
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cat > alas.ph.in << EOF
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phonons of AlAs
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&inputph
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tr2_ph=1.0d-12,
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prefix='$PREFIX',
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ldisp=.true.,
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nq1=4, nq2=4, nq3=4
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recover=.true.,
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outdir='$TMP_DIR/',
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fildyn='$PREFIX.dyn.xml',
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/
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EOF
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$ECHO " running the phonon calculation to collect the results...\c"
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$PH_COMMAND < alas.ph.in > alas.ph.out
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check_failure $?
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$ECHO " done"
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cat > q2r.in <<EOF
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&input
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fildyn='$PREFIX.dyn.xml', zasr='simple', flfrc='$PREFIX.444.fc'
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/
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EOF
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$ECHO " transforming C(q) => C(R)...\c"
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mv $PREFIX.dyn0 $PREFIX.dyn0.xml
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$Q2R_COMMAND < q2r.in > q2r.out
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check_failure $?
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$ECHO " done"
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cat > matdyn.in <<EOF
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&input
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asr='simple', amass(1)=26.98, amass(2)=74.922,
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flfrc='$PREFIX.444.fc.xml', flfrq='$PREFIX.freq', q_in_band_form=.true.,
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/
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6
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0.000 0.0 0.0 40
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1.0 0.0 0.0 20
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1.0 0.5 0.0 20
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1.0 1.0 0.0 40
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0.00 0.0 0.0 40
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0.5 0.5 0.5 1
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EOF
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$ECHO " recalculating omega(q) from C(R)...\c"
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$MATDYN_COMMAND < matdyn.in > matdyn.out
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check_failure $?
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$ECHO " done"
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cat > plotband.in <<EOF
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alas.freq
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0 600
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freq.plot
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freq.ps
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0.0
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50.0 0.1
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EOF
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$ECHO " writing the phonon dispersions in freq.plot...\c"
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$PLOTBAND_COMMAND < plotband.in > /dev/null
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check_failure $?
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$ECHO " done"
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot.tmp <<EOF
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set encoding iso_8859_15
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set terminal postscript enhanced solid color "Helvetica" 20
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set output "alas.dispersions.ps"
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#
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set key off
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set xrange [0:4.280239]
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dim=450
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set border front
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set yrange [0:dim]
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set arrow from 1,0. to 1,dim nohead lw 2 front
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set arrow from 2,0. to 2,dim nohead lw 2 front
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set arrow from 1.5,0. to 1.5,dim nohead lw 2 front
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set arrow from 3.4142,0. to 3.4142,dim nohead lw 2 front
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set ylabel "frequency (cm^{-1})"
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unset xtics
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lpos=-15
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set label "{/Symbol G}" at -0.05,lpos
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set label "X" at 0.95,lpos
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set label "W" at 1.45,lpos
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set label "X" at 1.95,lpos
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set label "{/Symbol G}" at 3.37,lpos
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set label "L" at 4.1897,lpos
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plot "freq.plot.1.1" u 1:2 w l lw 3 lt 1, \
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"freq.plot.1.3" u 1:2 w l lw 3 lt 2, \
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"freq.plot.2.1" u 1:2 w l lw 3 lt 1, \
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"freq.plot.2.2" u 1:2 w l lw 3 lt 2, \
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"freq.plot.3.1" u 1:2 w l lw 3 lt 1, \
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"freq.plot.3.2" u 1:2 w l lw 3 lt 2, \
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"freq.plot.4.1" u 1:2 w l lw 3 lt 1, \
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"freq.plot.4.2" u 1:2 w l lw 3 lt 2, \
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"freq.plot.5.1" u 1:2 w l lw 3 lt 1, \
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"freq.plot.5.3" u 1:2 w l lw 3 lt 2
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EOF
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$ECHO " creating the postscript file alas.dispersion.ps...\c"
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$GP_COMMAND gnuplot.tmp
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check_failure $?
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$ECHO " done"
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fi
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cat > phdos.in <<EOF
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&input
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asr='simple', dos=.true. amass(1)=26.98, amass(2)=74.922,
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flfrc='$PREFIX.444.fc.xml', fldos='$PREFIX.phdos', nk1=6,nk2=6,nk3=6
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/
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EOF
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$ECHO " calculating phonon DOS ...\c"
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$MATDYN_COMMAND < phdos.in > phdos.out
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check_failure $?
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$ECHO " done"
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot1.tmp <<EOF
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set encoding iso_8859_15
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set terminal postscript enhanced solid color "Helvetica" 20
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set output "alas.phdos.ps"
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#
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set key off
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set xrange [0:450]
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set xlabel "frequency (cm^{-1})"
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set ylabel "DOS"
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plot 'alas.phdos' u 1:2 w l lw 3
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EOF
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$ECHO " generating plot of phonon_dos in the file alas.phdos.ps...\c"
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$GP_COMMAND gnuplot1.tmp
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check_failure $?
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$ECHO " done"
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fi
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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