mirror of https://gitlab.com/QEF/q-e.git
274 lines
6.8 KiB
Bash
Executable File
274 lines
6.8 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## HIGH VERBOSITY EXAMPLE
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##
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###############################################################################
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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 calculate electron-phonon interaction"
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$ECHO "coefficients for fcc Al."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x"
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PSEUDO_LIST="Al.pz-vbc.UPF"
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$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 " 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 $PARA_POSTFIX"
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Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
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MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
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LAMBDA_COMMAND="$BIN_DIR/lambda.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 lambda.x as: $LAMBDA_COMMAND"
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$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/aluminum*
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rm -rf $TMP_DIR/_ph0/aluminum*
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$ECHO " done"
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#
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# SCF at dense k-mesh, good enough for electronic DOS
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#
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cat > al.scf.fit.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='aluminum',
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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, celldm(1) =7.5, nat= 1, ntyp= 1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
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la2F = .true.,
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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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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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16 16 16 0 0 0
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EOF
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$ECHO " running the scf calculation with dense k-point grid...\c"
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$PW_COMMAND < al.scf.fit.in > al.scf.fit.out
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check_failure $?
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$ECHO " done"
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#
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# SCF at k-mesh good enough for phonons
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#
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cat > al.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='aluminum',
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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, celldm(1) =7.5, nat= 1, ntyp= 1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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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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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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8 8 8 0 0 0
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EOF
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < al.scf.in > al.scf.out
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check_failure $?
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$ECHO " done"
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#
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cat > al.elph.in << EOF
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Electron-phonon coefficients for Al
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&inputph
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tr2_ph=1.0d-10,
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prefix='aluminum',
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fildvscf='aldv',
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amass(1)=26.98,
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outdir='$TMP_DIR/',
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fildyn='al.dyn',
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electron_phonon='interpolated',
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el_ph_sigma=0.005,
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el_ph_nsigma=10,
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trans=.true.,
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ldisp=.true.
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nq1=4, nq2=4, nq3=4
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/
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EOF
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$ECHO " running the el-ph calculation...\c"
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$PH_COMMAND < al.elph.in > al.elph.out
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check_failure $?
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$ECHO " done"
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#
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# q2r and matdyn
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#
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cat > q2r.in << EOF
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&input
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zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
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/
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EOF
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$ECHO " running q2r...\c"
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$Q2R_COMMAND < q2r.in > q2r.out
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check_failure $?
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$ECHO " done"
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#
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#
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#
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cat > matdyn.in.freq << EOF
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&input
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asr='simple', amass(1)=26.98,
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flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false.
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/
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19
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0.000 0.0 0.0 0.0
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0.125 0.0 0.0 0.0
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0.250 0.0 0.0 0.0
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0.375 0.0 0.0 0.0
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0.500 0.0 0.0 0.0
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0.750 0.0 0.0 0.0
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1.000 0.0 0.0 0.0
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0.825 0.125 0.125 0.0
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0.750 0.250 0.250 0.0
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0.625 0.375 0.375 0.0
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0.500 0.500 0.500 0.0
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0.325 0.325 0.325 0.0
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0.250 0.250 0.250 0.0
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0.125 0.125 0.125 0.0
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0.000 0.000 0.000 0.0
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0.125 0.125 0.000 0.0
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0.250 0.250 0.000 0.0
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0.325 0.325 0.000 0.0
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0.500 0.500 0.000 0.0
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EOF
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$ECHO " running matdyn for frequency calculation...\c"
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$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq
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check_failure $?
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$ECHO " done"
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#
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#
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#
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cat > matdyn.in.dos << EOF
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&input
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asr='simple', amass(1)=26.98,
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flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true.
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fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
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/
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EOF
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$ECHO " running matdyn for a2F(omega) calculation...\c"
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$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
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check_failure $?
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$ECHO " done"
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#
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#
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#
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cat > lambda.in << EOF
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10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method
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8 ! Number of q-points for which EPC is calculated,
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0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate
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-0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight
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-0.5000000 -0.5000000 0.5000000 4.00 !
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0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz
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-0.2500000 -0.2500000 0.7500000 24.00 !
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-0.5000000 -0.5000000 1.0000000 12.00 !
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0.0000000 0.0000000 1.0000000 3.00 !
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-0.5000000 0.0000000 1.0000000 6.00 ! the last q-point
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elph_dir/elph.inp_lambda.1 ! elph output file names,
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elph_dir/elph.inp_lambda.2 ! in the same order as the q-points before
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elph_dir/elph.inp_lambda.3
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elph_dir/elph.inp_lambda.4
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elph_dir/elph.inp_lambda.5
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elph_dir/elph.inp_lambda.6
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elph_dir/elph.inp_lambda.7
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elph_dir/elph.inp_lambda.8
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0.10 ! \mu the Coloumb coefficient in the modified
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! Allen-Dynes formula for T_c (via \omega_log)
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EOF
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$ECHO " running lambda.x for lambda calculation...\c"
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$LAMBDA_COMMAND < lambda.in > lambda.out
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check_failure $?
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$ECHO " done"
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