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quantum-espresso/PHonon/examples/example19/run_example

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#!/bin/sh
# run from directory where this script is
cd `dirname $0`
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 the phonon-induced renormalization"
$ECHO "of electron bands for diamond and how to use the Fourier interpolation"
$ECHO "of phonon potential."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x q2r.x matdyn.x dvscf_q2r.x postahc.x"
PSEUDO_LIST="C.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
$ECHO
$ECHO "gnuplot not in PATH"
$ECHO "Results will not be plotted"
fi
# check for directories
for DIR in "$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" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# 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 $? != 0; 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 $PARA_POSTFIX"
MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
DVSCFQ2R_COMMAND="$PARA_PREFIX $BIN_DIR/dvscf_q2r.x $PARA_POSTFIX"
POSTAHC_COMMAND="$PARA_PREFIX $BIN_DIR/postahc.x $PARA_POSTFIX"
$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 dvscf_q2r.x as: $DVSCFQ2R_COMMAND"
$ECHO " running postahc.x as: $POSTAHC_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/diam*
rm -rf $TMP_DIR/_ph0/diam*
$ECHO " done"
# self-consistent calculation
cat > diam.scf.in << EOF
&control
calculation = 'scf'
prefix = 'diam'
restart_mode = 'from_scratch'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 6.64
nat = 2
ntyp = 1
ecutwfc = 60
occupations = 'fixed'
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
6 6 6 0 0 0
EOF
$ECHO " running the scf calculation...\c"
$PW_COMMAND < diam.scf.in > diam.scf.out
check_failure $?
$ECHO " done"
# phonon calculation on a (444) uniform grid of q-points
cat > diam.ph.in << EOF
phonons of diamond on a coarse 333 grid
&inputph
prefix = 'diam'
outdir = '$TMP_DIR/'
reduce_io = .true.
fildyn = 'diam.dyn'
fildvscf = 'dvscf'
ldisp = .true.
nq1 = 3
nq2 = 3
nq3 = 3
tr2_ph = 1.0d-16
/
EOF
$ECHO " running the phonon calculation ...\c"
$PH_COMMAND < diam.ph.in > diam.ph.out
check_failure $?
$ECHO " done"
# q2r
cat > q2r.in <<EOF
&input
fildyn = 'diam.dyn'
zasr = 'crystal'
flfrc = 'diam.ifc'
/
EOF
$ECHO " transforming C(q) => C(R) ...\c"
$Q2R_COMMAND < q2r.in > q2r.out
check_failure $?
$ECHO " done"
# dvscf_q2r
cat > dvscfq2r.in <<EOF
&input
prefix = 'diam'
outdir = '$TMP_DIR/'
fildyn = 'diam.dyn'
fildvscf = 'dvscf'
wpot_dir = 'wpot/'
do_long_range = .false.
do_charge_neutral = .false.
/
EOF
$ECHO " transforming phonon potential V(q) => V(R) ...\c"
$DVSCFQ2R_COMMAND < dvscfq2r.in > dvscfq2r.out
check_failure $?
$ECHO " done"
# run SCF again
$ECHO " running the scf calculation again ...\c"
$PW_COMMAND < diam.scf.in > diam.scf.out
check_failure $?
$ECHO " done"
# NSCF
cat > diam.nscf.in << EOF
&control
calculation = 'nscf'
prefix = 'diam'
restart_mode = 'from_scratch'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
/
&system
ibrav = 2
celldm(1) = 6.64
nat = 2
ntyp = 1
ecutwfc = 60
occupations = 'fixed'
nbnd = 15
nosym = .true.
noinv = .true.
/
&electrons
diago_full_acc = .true.
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS crystal
2
0.000 0.000 0.000 1.0
0.365 0.365 0.000 1.0
EOF
$ECHO " running the nscf calculation ...\c"
$PW_COMMAND < diam.nscf.in > diam.nscf.out
check_failure $?
$ECHO " done"
# ph.x ahc with coarse grid
cat > diam.ahc.coarse.in << EOF
electron-phonon of diamond on a coarse 333 grid
&inputph
prefix = 'diam'
outdir = '$TMP_DIR/'
reduce_io = .true.
fildyn = 'dyn_dir_ahc_coarse/diam.dyn'
tr2_ph = 1.0d-20
ldisp = .true.
nq1 = 3
nq2 = 3
nq3 = 3
ldvscf_interpolate = .true.
wpot_dir = 'wpot/'
trans = .false.
electron_phonon = 'ahc'
ahc_nbnd = 8
ahc_dir = 'ahc_dir_coarse'
/
EOF
mkdir dyn_dir_ahc_coarse
$ECHO " running the e-ph calculation on a coarse (333) q-grid ...\c"
$PH_COMMAND < diam.ahc.coarse.in > diam.ahc.coarse.out
check_failure $?
$ECHO " done"
# matdyn for coarse grid
cat > matdyn.coarse.in <<EOF
&input
asr = 'crystal'
amass(1) = 12.01078
flfrc = 'diam.ifc'
flvec = 'diam.modes_coarse'
flfrq = ''
fleig = ''
q_in_band_form = .false.
q_in_cryst_coord = .false.
loto_disable = .true.
/
27
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.333333333333333E+00 -0.333333333333333E+00 0.333333333333333E+00
0.333333333333333E+00 0.333333333333333E+00 0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
-0.333333333333333E+00 -0.333333333333333E+00 -0.333333333333333E+00
-0.666666666666667E+00 -0.555111512312578E-16 -0.666666666666667E+00
0.000000000000000E+00 -0.666666666666667E+00 0.000000000000000E+00
-0.333333333333333E+00 -0.333333333333333E+00 0.333333333333333E+00
-0.666666666666667E+00 0.000000000000000E+00 0.000000000000000E+00
0.555111512312578E-16 -0.666666666666667E+00 0.666666666666667E+00
0.000000000000000E+00 0.000000000000000E+00 0.666666666666667E+00
-0.333333333333333E+00 0.333333333333333E+00 0.333333333333333E+00
0.333333333333333E+00 -0.333333333333333E+00 0.100000000000000E+01
-0.666666666666667E+00 -0.666666666666667E+00 -0.555111512312578E-16
-0.100000000000000E+01 -0.333333333333333E+00 -0.333333333333333E+00
-0.333333333333333E+00 -0.100000000000000E+01 0.333333333333333E+00
0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.555111512312578E-16 0.666666666666667E+00 -0.666666666666667E+00
0.666666666666667E+00 0.000000000000000E+00 0.000000000000000E+00
0.666666666666667E+00 0.666666666666667E+00 -0.555111512312578E-16
0.333333333333333E+00 0.100000000000000E+01 -0.333333333333333E+00
0.100000000000000E+01 0.333333333333333E+00 0.333333333333333E+00
0.000000000000000E+00 0.000000000000000E+00 -0.666666666666667E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.100000000000000E+01
0.333333333333333E+00 -0.333333333333333E+00 -0.333333333333333E+00
EOF
$ECHO " calculating omega(q) from C(R) for a coarse q-grid ...\c"
$MATDYN_COMMAND < matdyn.coarse.in > matdyn.coarse.out
check_failure $?
$ECHO " done"
# postahc.x with coarse grid
cat > postahc.coarse.in << EOF
&input
prefix = 'diam'
outdir = '$TMP_DIR/'
ahc_dir = 'ahc_dir_coarse/'
flvec = 'diam.modes_coarse'
ahc_nbnd = 8
amass_amu(1) = 12.01078
ahc_nbndskip = 0
eta_eV = 0.1
efermi_eV = 16.0
temp_kelvin = 300.0
/
EOF
$ECHO " calculating electron self-energy with a coarse q-grid ...\c"
$POSTAHC_COMMAND < postahc.coarse.in > postahc.coarse.out
mv selfen_real.dat selfen_coarse_real.dat
mv selfen_imag.dat selfen_coarse_imag.dat
check_failure $?
$ECHO " done"
# ph.x ahc with fine grid
cat > diam.ahc.fine.in << EOF
electron-phonon of diamond on a fine 444 grid
&inputph
prefix = 'diam'
outdir = '$TMP_DIR/'
reduce_io = .true.
fildyn = 'dyn_dir_ahc_fine/diam.dyn'
tr2_ph = 1.0d-20
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 4
ldvscf_interpolate = .true.
wpot_dir = 'wpot/'
trans = .false.
electron_phonon = 'ahc'
ahc_nbnd = 8
ahc_dir = 'ahc_dir_fine'
skip_upper = .true.
/
EOF
mkdir dyn_dir_ahc_fine
$ECHO " running the e-ph calculation on a fine (444) q-grid ...\c"
$PH_COMMAND < diam.ahc.fine.in > diam.ahc.fine.out
check_failure $?
$ECHO " done"
# matdyn for fine grid
cat > matdyn.fine.in <<EOF
&input
asr = 'crystal'
amass(1) = 12.01078
flfrc = 'diam.ifc'
flvec = 'diam.modes_fine'
flfrq = ''
fleig = ''
q_in_band_form = .false.
q_in_cryst_coord = .false.
loto_disable = .true.
/
64
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00
0.250000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00
0.250000000000000E+00 0.250000000000000E+00 0.250000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
-0.500000000000000E+00 -0.500000000000000E+00 -0.500000000000000E+00
-0.750000000000000E+00 -0.250000000000000E+00 -0.750000000000000E+00
0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.250000000000000E+00 -0.750000000000000E+00 -0.250000000000000E+00
-0.250000000000000E+00 -0.250000000000000E+00 -0.250000000000000E+00
-0.500000000000000E+00 0.000000000000000E+00 -0.500000000000000E+00
0.250000000000000E+00 -0.750000000000000E+00 0.250000000000000E+00
0.000000000000000E+00 -0.500000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00
-0.500000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.250000000000000E+00 -0.750000000000000E+00 0.750000000000000E+00
0.000000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 0.250000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.100000000000000E+01
0.250000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
-0.750000000000000E+00 -0.750000000000000E+00 -0.250000000000000E+00
-0.100000000000000E+01 -0.500000000000000E+00 -0.500000000000000E+00
-0.250000000000000E+00 -0.125000000000000E+01 0.250000000000000E+00
-0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.500000000000000E+00 -0.500000000000000E+00 0.000000000000000E+00
-0.750000000000000E+00 -0.250000000000000E+00 -0.250000000000000E+00
0.000000000000000E+00 -0.100000000000000E+01 0.500000000000000E+00
-0.250000000000000E+00 -0.750000000000000E+00 0.250000000000000E+00
0.500000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00
0.250000000000000E+00 0.750000000000000E+00 -0.750000000000000E+00
0.100000000000000E+01 0.000000000000000E+00 0.000000000000000E+00
0.750000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.750000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 0.100000000000000E+01 -0.500000000000000E+00
0.125000000000000E+01 0.250000000000000E+00 0.250000000000000E+00
0.100000000000000E+01 0.500000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01
-0.250000000000000E+00 0.250000000000000E+00 -0.125000000000000E+01
0.500000000000000E+00 -0.500000000000000E+00 -0.500000000000000E+00
0.250000000000000E+00 -0.250000000000000E+00 -0.750000000000000E+00
0.250000000000000E+00 0.250000000000000E+00 -0.750000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 -0.100000000000000E+01
0.750000000000000E+00 -0.250000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 -0.500000000000000E+00
0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00
0.750000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
0.250000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00
0.100000000000000E+01 0.000000000000000E+00 0.500000000000000E+00
0.750000000000000E+00 0.250000000000000E+00 0.250000000000000E+00
-0.250000000000000E+00 -0.250000000000000E+00 -0.750000000000000E+00
-0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01
0.250000000000000E+00 -0.750000000000000E+00 -0.250000000000000E+00
0.000000000000000E+00 -0.500000000000000E+00 -0.500000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 -0.500000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.750000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.000000000000000E+00
0.250000000000000E+00 -0.250000000000000E+00 -0.250000000000000E+00
EOF
$ECHO " calculating omega(q) from C(R) for a fine q-grid ...\c"
$MATDYN_COMMAND < matdyn.fine.in > matdyn.fine.out
check_failure $?
$ECHO " done"
# postahc.x with fine grid
cat > postahc.fine.in << EOF
&input
prefix = 'diam'
outdir = '$TMP_DIR/'
ahc_dir = 'ahc_dir_fine/'
flvec = 'diam.modes_fine'
ahc_nbnd = 8
ahc_nbndskip = 0
eta_eV = 0.1
efermi_eV = 16.0
temp_kelvin = 300.0
skip_upper = .true.
skip_dw = .true.
amass_amu(1) = 12.01078
/
EOF
$ECHO " calculating electron self-energy with a fine q-grid ...\c"
$POSTAHC_COMMAND < postahc.fine.in > postahc.fine.out
mv selfen_real.dat selfen_fine_real.dat
mv selfen_imag.dat selfen_fine_imag.dat
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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