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|
#!/bin/sh
###############################################################################
##
## HIGH VERBOSITY EXAMPLE
##
###############################################################################
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to calculate electron-phonon interaction"
$ECHO "coefficients for fcc Al using the GRID parallelization on q-vectors."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x"
PSEUDO_LIST="Al.pz-vbc.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_2" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results_2
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
LAMBDA_COMMAND="$BIN_DIR/lambda.x "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running ph.x as: $PH_COMMAND"
$ECHO " running q2r.x as: $Q2R_COMMAND"
$ECHO " running matdyn.x as: $MATDYN_COMMAND"
$ECHO " running lambda.x as: $LAMBDA_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/al*
rm -rf $TMP_DIR/_ph0/al*
$ECHO " done"
#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > al.scf.fit.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0
EOF
$ECHO " running the scf calculation with dense k-point grid...\c"
$PW_COMMAND < al.scf.fit.in > al.scf.fit.out
check_failure $?
$ECHO " done"
#
# SCF at k-mesh good enough for phonons
#
cat > al.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Al 0.00 0.00 0.00
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation...\c"
$PW_COMMAND < al.scf.in > al.scf.out
check_failure $?
$ECHO " done"
#
for q in `seq 1 8 ` ; do
cat > al.elph.in.$q << EOF
Electron-phonon coefficients for Al
&inputph
tr2_ph=1.0d-10,
prefix='al',
fildvscf='aldv',
amass(1)=26.98,
outdir='$TMP_DIR/',
fildyn='al.dyn',
start_q=$q
last_q=$q
electron_phonon='interpolated',
el_ph_sigma=0.005,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
EOF
$ECHO " running the el-ph calculation q = "$q"...\c"
$PH_COMMAND < al.elph.in.$q > al.elph.out.$q
check_failure $?
$ECHO " done"
done
#
# q2r and matdyn
#
cat > q2r.in << EOF
&input
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
/
EOF
$ECHO " running q2r...\c"
$Q2R_COMMAND < q2r.in > q2r.out
check_failure $?
$ECHO " done"
#
#
#
cat > matdyn.in.dos << EOF
&input
asr='simple', amass(1)=26.98,
flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true.
fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
/
EOF
$ECHO " running matdyn for a2F(omega) calculation...\c"
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
check_failure $?
$ECHO " done"
#
|
