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quantum-espresso/PW/examples/vdwDF_example/run_example_delta_scf

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#!/bin/sh
# 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 use pw.x with vdw-DF functional. In the"
$ECHO "first part a cell relaxation of graphite will be calculated and"
$ECHO "then the energy of two water molecules far apart will be computed."
$ECHO "Optionally, at the end, you can see how to set up a force relaxation"
$ECHO "of an Argon dimer, not activated by default in the distribution."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="C.pbe-rrkjus.UPF O.pbe-rrkjus.UPF H.pbe-rrkjus.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_dscf" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results_dscf
# 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 $PSEUDO_DIR...\c"
wget http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE \
-O $PSEUDO_DIR/$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"
# Print how we run executables
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
#
# Graphite cell relaxation
#
#
cat > graphite.scf.0.in << EOF
&control
calculation = "scf"
restart_mode='from_scratch',
prefix='graphite',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
verbosity = 'high'
forc_conv_thr = 1.0D-3
/
&system
ibrav = 4
celldm(1) = 4.6411700000
celldm(3) = 2.7264000000
nat = 4
ntyp = 1
occupations = 'fixed'
smearing = 'methfessel-paxton'
degauss = 0.02
ecutwfc = 30.0
ecutrho = 180.0
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
C 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.5773502692 0.0000000000
C 0.0000000000 0.0000000000 1.3632000000
C 0.5000000000 0.2886751346 1.3632000000
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the graphite cell relaxation...\c"
$PW_COMMAND < graphite.scf.0.in > graphite.scf.0.out
check_failure $?
$ECHO " done"
#
cat > graphite.scf.+1.in << EOF
&control
calculation = "scf"
restart_mode='from_scratch',
prefix='graphite',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
verbosity = 'high'
forc_conv_thr = 1.0D-3
/
&system
ibrav = 4
celldm(1) = 4.6511700000
celldm(3) = 2.7264000000
nat = 4
ntyp = 1
occupations = 'fixed'
smearing = 'methfessel-paxton'
degauss = 0.02
ecutwfc = 29.87113860
ecutrho = 179.22683160
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
C 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.5773502692 0.0000000000
C 0.0000000000 0.0000000000 1.3632000000
C 0.5000000000 0.2886751346 1.3632000000
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the graphite cell relaxation...\c"
$PW_COMMAND < graphite.scf.+1.in > graphite.scf.+1.out
check_failure $?
$ECHO " done"
cat > graphite.scf.-1.in << EOF
&control
calculation = "scf"
restart_mode='from_scratch',
prefix='graphite',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
verbosity = 'high'
forc_conv_thr = 1.0D-3
/
&system
ibrav = 4
celldm(1) = 4.6311700000
celldm(3) = 2.7264000000
nat = 4
ntyp = 1
occupations = 'fixed'
smearing = 'methfessel-paxton'
degauss = 0.02
ecutwfc = 30.12969660
ecutrho = 180.77817960
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
C 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.5773502692 0.0000000000
C 0.0000000000 0.0000000000 1.3632000000
C 0.5000000000 0.2886751346 1.3632000000
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the graphite cell relaxation...\c"
$PW_COMMAND < graphite.scf.-1.in > graphite.scf.-1.out
check_failure $?
$ECHO " done"
#
# self-consistent calculation
# for water molecules
#
cat > water.scf.0.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='water_vdw',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity = 'high'
/
&system
ibrav = 8
celldm(1) = 15.0
celldm(2) = 0.954545454545455
celldm(3) = 1.22727272727273
nat = 6
ntyp = 2
occupations = 'fixed'
ecutwfc = 30.0
ecutrho = 180.0
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
O 0.0000000 0.0016540 -0.0072484
H 0.0000000 0.0981485 -0.0826521
H 0.0000000 0.0490883 0.1065556
O 0.0000000 0.1117595 0.3550478
H -0.0975766 0.0656956 0.4133167
H 0.0975766 0.0656956 0.4133167
K_POINTS gamma
EOF
$ECHO " running the scf calculation for water molecules...\c"
$PW_COMMAND < water.scf.0.in > water.scf.0.out
check_failure $?
$ECHO " done"
#
# self-consistent calculation
# for water molecules
#
cat > water.scf.+1.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='water_vdw',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity = 'high'
/
&system
ibrav = 8
celldm(1) = 15.05
celldm(2) = 0.954545454545455
celldm(3) = 1.22727272727273
nat = 6
ntyp = 2
occupations = 'fixed'
ecutwfc = 29.80099530
ecutrho = 178.80597180
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
O 0.0000000 0.0016540 -0.0072484
H 0.0000000 0.0981485 -0.0826521
H 0.0000000 0.0490883 0.1065556
O 0.0000000 0.1117595 0.3550478
H -0.0975766 0.0656956 0.4133167
H 0.0975766 0.0656956 0.4133167
K_POINTS gamma
EOF
$ECHO " running the scf calculation for water molecules...\c"
$PW_COMMAND < water.scf.+1.in > water.scf.+1.out
check_failure $?
$ECHO " done"
#
# self-consistent calculation
# for water molecules
#
cat > water.scf.-1.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='water_vdw',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity = 'high'
/
&system
ibrav = 8
celldm(1) = 14.95
celldm(2) = 0.954545454545455
celldm(3) = 1.22727272727273
nat = 6
ntyp = 2
occupations = 'fixed'
ecutwfc = 30.20100420
ecutrho = 181.20602520
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
O 0.0000000 0.0016540 -0.0072484
H 0.0000000 0.0981485 -0.0826521
H 0.0000000 0.0490883 0.1065556
O 0.0000000 0.1117595 0.3550478
H -0.0975766 0.0656956 0.4133167
H 0.0975766 0.0656956 0.4133167
K_POINTS gamma
EOF
$ECHO " running the scf calculation for water molecules...\c"
$PW_COMMAND < water.scf.-1.in > water.scf.-1.out
check_failure $?
$ECHO " done"
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