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quantum-espresso/CPV/examples/example04/run_example

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#!/bin/sh
###############################################################################
##
## HIGH VERBOSITY EXAMPLE
##
###############################################################################
# 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 use cp.x to perform molecular dynamics"
$ECHO "simulation of medium to large systems."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="cp.x"
PSEUDO_LIST="O.blyp-mt.UPF H.blyp-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" ; 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
$ECHO " done"
# how to run executables
FPMD_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
$ECHO
$ECHO " running cp.x as: $FPMD_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/cp*
$ECHO " done"
# molecular dynamics calculation
cat > h2o-32.in << EOF
&control
title = ' Water 32 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 18.65,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 96,
ntyp = 2,
nbnd = 128,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.3342 0.3858 0.1702
O 0.6681 0.0772 0.0996
O 0.4894 0.2752 0.9664
O 0.8374 0.0165 0.8885
O 0.4164 0.1406 0.5374
O 0.9200 0.2746 0.7479
O 0.9298 0.6759 0.0546
O 0.5197 0.5773 0.2470
O 0.8453 0.2308 0.2531
O 0.7080 0.4512 0.1102
O 0.6297 0.6739 0.4697
O 0.6889 0.4428 0.8100
O 0.9273 0.8859 0.2748
O 0.7260 0.9572 0.4514
O 0.9539 0.6297 0.6304
O 0.0634 0.4197 0.2665
O 0.0088 0.1409 0.5073
O 0.8042 0.4375 0.4942
O 0.6981 0.1893 0.5833
O 0.2908 0.5198 0.5234
O 0.1835 0.3971 0.7808
O 0.2450 0.2024 0.3474
O 0.3062 0.1574 0.7995
O 0.4465 0.8389 0.2161
O 0.1931 0.5738 0.0049
O 0.1879 0.9665 0.1899
O 0.0876 0.6667 0.4085
O 0.2637 0.7476 0.7879
O 0.5203 0.6329 0.7214
O 0.3714 0.8763 0.4899
O 0.7915 0.8290 0.7054
O 0.1436 0.9899 0.9297
H 0.3742 0.3360 0.0929
H 0.3150 0.3226 0.2472
H 0.9405 0.1804 0.4516
H 0.6062 0.0086 0.1372
H 0.7231 0.0354 0.0264
H 0.5460 0.2002 0.9884
H 0.5502 0.3269 0.9029
H 0.8537 0.1049 0.8480
H 0.4251 0.0432 0.5210
H 0.3722 0.1543 0.6275
H 0.7041 0.0486 0.4909
H 0.9378 0.2191 0.6620
H 0.9083 0.7339 0.1314
H 0.5940 0.5403 0.1919
H 0.4413 0.5140 0.2303
H 0.7975 0.1623 0.1939
H 0.9351 0.2490 0.2169
H 0.7495 0.3794 0.1764
H 0.7769 0.5261 0.0949
H 0.7242 0.6488 0.4514
H 0.5812 0.6156 0.4033
H 0.7610 0.3991 0.7586
H 0.7253 0.4549 0.9012
H 0.9805 0.8118 0.3158
H 0.8774 0.9234 0.3508
H 0.8266 0.9432 0.8185
H 0.6439 0.9054 0.4658
H 0.9099 0.7082 0.6739
H 0.1146 0.3475 0.3129
H 0.1177 0.4592 0.1936
H 0.0984 0.1864 0.4941
H 0.8732 0.4903 0.5432
H 0.8466 0.4047 0.4105
H 0.5983 0.1849 0.5758
H 0.7255 0.2866 0.5619
H 0.2468 0.6010 0.4948
H 0.3655 0.5512 0.5766
H 0.2218 0.4478 0.6984
H 0.2272 0.3027 0.7736
H 0.0089 0.3172 0.7749
H 0.3206 0.1756 0.4126
H 0.2308 0.1250 0.2800
H 0.2420 0.1027 0.8550
H 0.3752 0.1963 0.8703
H 0.3477 0.8559 0.1901
H 0.4738 0.7418 0.2103
H 0.0297 0.6626 0.0605
H 0.2668 0.5360 0.0599
H 0.1691 0.9883 0.0958
H 0.0952 0.9378 0.2237
H 0.0161 0.6488 0.4768
H 0.0940 0.5739 0.3729
H 0.2728 0.6995 0.8762
H 0.3551 0.7479 0.7517
H 0.5812 0.5576 0.7579
H 0.5605 0.6617 0.6349
H 0.1741 0.5139 0.9284
H 0.3026 0.8058 0.5084
H 0.4067 0.8573 0.3940
H 0.7040 0.7965 0.7365
H 0.7716 0.8608 0.6097
H 0.0148 0.6043 0.7064
H 0.1834 0.9112 0.8662
H 0.0492 0.9894 0.9207
KSOUT
2
1 4
EOF
$ECHO " running the calculation with 32 H2O molecules...\c"
if test "0$1" -ge 32 ; then
$FPMD_COMMAND < h2o-32.in > h2o-32.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation
cat > h2o-64.in << EOF
&control
title = ' Water 64 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 18.65,
celldm(2) = 1.0,
celldm(3) = 2.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 192,
ntyp = 2,
nbnd = 256,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.3342 0.3858 0.0851
O 0.6681 0.0772 0.0498
O 0.4894 0.2752 0.4832
O 0.8374 0.0165 0.4442
O 0.4164 0.1406 0.2687
O 0.9200 0.2746 0.3740
O 0.9298 0.6759 0.0273
O 0.5197 0.5773 0.1235
O 0.8453 0.2308 0.1265
O 0.7080 0.4512 0.0551
O 0.6297 0.6739 0.2349
O 0.6889 0.4428 0.4050
O 0.9273 0.8859 0.1374
O 0.7260 0.9572 0.2257
O 0.9539 0.6297 0.3152
O 0.0634 0.4197 0.1333
O 0.0088 0.1409 0.2536
O 0.8042 0.4375 0.2471
O 0.6981 0.1893 0.2917
O 0.2908 0.5198 0.2617
O 0.1835 0.3971 0.3904
O 0.2450 0.2024 0.1737
O 0.3062 0.1574 0.3997
O 0.4465 0.8389 0.1080
O 0.1931 0.5738 0.0024
O 0.1879 0.9665 0.0950
O 0.0876 0.6667 0.2042
O 0.2637 0.7476 0.3940
O 0.5203 0.6329 0.3607
O 0.3714 0.8763 0.2450
O 0.7915 0.8290 0.3527
O 0.1436 0.9899 0.4648
O 0.3342 0.3858 0.5851
O 0.6681 0.0772 0.5498
O 0.4894 0.2752 0.9832
O 0.8374 0.0165 0.9442
O 0.4164 0.1406 0.7687
O 0.9200 0.2746 0.8740
O 0.9298 0.6759 0.5273
O 0.5197 0.5773 0.6235
O 0.8453 0.2308 0.6265
O 0.7080 0.4512 0.5551
O 0.6297 0.6739 0.7349
O 0.6889 0.4428 0.9050
O 0.9273 0.8859 0.6374
O 0.7260 0.9572 0.7257
O 0.9539 0.6297 0.8152
O 0.0634 0.4197 0.6333
O 0.0088 0.1409 0.7536
O 0.8042 0.4375 0.7471
O 0.6981 0.1893 0.7917
O 0.2908 0.5198 0.7617
O 0.1835 0.3971 0.8904
O 0.2450 0.2024 0.6737
O 0.3062 0.1574 0.8997
O 0.4465 0.8389 0.6080
O 0.1931 0.5738 0.5024
O 0.1879 0.9665 0.5950
O 0.0876 0.6667 0.7042
O 0.2637 0.7476 0.8940
O 0.5203 0.6329 0.8607
O 0.3714 0.8763 0.7450
O 0.7915 0.8290 0.8527
O 0.1436 0.9899 0.9648
H 0.3742 0.3360 0.0464
H 0.3150 0.3226 0.1236
H 0.9405 0.1804 0.2258
H 0.6062 0.0086 0.0686
H 0.7231 0.0354 0.0132
H 0.5460 0.2002 0.4942
H 0.5502 0.3269 0.4515
H 0.8537 0.1049 0.4240
H 0.4251 0.0432 0.2605
H 0.3722 0.1543 0.3137
H 0.7041 0.0486 0.2455
H 0.9378 0.2191 0.3310
H 0.9083 0.7339 0.0657
H 0.5940 0.5403 0.0959
H 0.4413 0.5140 0.1152
H 0.7975 0.1623 0.0969
H 0.9351 0.2490 0.1085
H 0.7495 0.3794 0.0882
H 0.7769 0.5261 0.0474
H 0.7242 0.6488 0.2257
H 0.5812 0.6156 0.2016
H 0.7610 0.3991 0.3793
H 0.7253 0.4549 0.4506
H 0.9805 0.8118 0.1579
H 0.8774 0.9234 0.1754
H 0.8266 0.9432 0.4093
H 0.6439 0.9054 0.2329
H 0.9099 0.7082 0.3370
H 0.1146 0.3475 0.1565
H 0.1177 0.4592 0.0968
H 0.0984 0.1864 0.2470
H 0.8732 0.4903 0.2716
H 0.8466 0.4047 0.2052
H 0.5983 0.1849 0.2879
H 0.7255 0.2866 0.2809
H 0.2468 0.6010 0.2474
H 0.3655 0.5512 0.2883
H 0.2218 0.4478 0.3492
H 0.2272 0.3027 0.3868
H 0.0089 0.3172 0.3875
H 0.3206 0.1756 0.2063
H 0.2308 0.1250 0.1400
H 0.2420 0.1027 0.4275
H 0.3752 0.1963 0.4351
H 0.3477 0.8559 0.0950
H 0.4738 0.7418 0.1051
H 0.0297 0.6626 0.0302
H 0.2668 0.5360 0.0300
H 0.1691 0.9883 0.0479
H 0.0952 0.9378 0.1119
H 0.0161 0.6488 0.2384
H 0.0940 0.5739 0.1865
H 0.2728 0.6995 0.4381
H 0.3551 0.7479 0.3759
H 0.5812 0.5576 0.3790
H 0.5605 0.6617 0.3175
H 0.1741 0.5139 0.4642
H 0.3026 0.8058 0.2542
H 0.4067 0.8573 0.1970
H 0.7040 0.7965 0.3683
H 0.7716 0.8608 0.3049
H 0.0148 0.6043 0.3532
H 0.1834 0.9112 0.4331
H 0.0492 0.9894 0.4603
H 0.3742 0.3360 0.5464
H 0.3150 0.3226 0.6236
H 0.9405 0.1804 0.7258
H 0.6062 0.0086 0.5686
H 0.7231 0.0354 0.5132
H 0.5460 0.2002 0.9942
H 0.5502 0.3269 0.9515
H 0.8537 0.1049 0.9240
H 0.4251 0.0432 0.7605
H 0.3722 0.1543 0.8137
H 0.7041 0.0486 0.7455
H 0.9378 0.2191 0.8310
H 0.9083 0.7339 0.5657
H 0.5940 0.5403 0.5959
H 0.4413 0.5140 0.6152
H 0.7975 0.1623 0.5969
H 0.9351 0.2490 0.6085
H 0.7495 0.3794 0.5882
H 0.7769 0.5261 0.5474
H 0.7242 0.6488 0.7257
H 0.5812 0.6156 0.7016
H 0.7610 0.3991 0.8793
H 0.7253 0.4549 0.9506
H 0.9805 0.8118 0.6579
H 0.8774 0.9234 0.6754
H 0.8266 0.9432 0.9093
H 0.6439 0.9054 0.7329
H 0.9099 0.7082 0.8370
H 0.1146 0.3475 0.6565
H 0.1177 0.4592 0.5968
H 0.0984 0.1864 0.7470
H 0.8732 0.4903 0.7716
H 0.8466 0.4047 0.7052
H 0.5983 0.1849 0.7879
H 0.7255 0.2866 0.7809
H 0.2468 0.6010 0.7474
H 0.3655 0.5512 0.7883
H 0.2218 0.4478 0.8492
H 0.2272 0.3027 0.8868
H 0.0089 0.3172 0.8875
H 0.3206 0.1756 0.7063
H 0.2308 0.1250 0.6400
H 0.2420 0.1027 0.9275
H 0.3752 0.1963 0.9351
H 0.3477 0.8559 0.5950
H 0.4738 0.7418 0.6051
H 0.0297 0.6626 0.5302
H 0.2668 0.5360 0.5300
H 0.1691 0.9883 0.5479
H 0.0952 0.9378 0.6119
H 0.0161 0.6488 0.7384
H 0.0940 0.5739 0.6865
H 0.2728 0.6995 0.9381
H 0.3551 0.7479 0.8759
H 0.5812 0.5576 0.8790
H 0.5605 0.6617 0.8175
H 0.1741 0.5139 0.9642
H 0.3026 0.8058 0.7542
H 0.4067 0.8573 0.6970
H 0.7040 0.7965 0.8683
H 0.7716 0.8608 0.8049
H 0.0148 0.6043 0.8532
H 0.1834 0.9112 0.9331
H 0.0492 0.9894 0.9603
EOF
$ECHO " running the calculation with 64 H2O molecules...\c"
if test "0$1" -ge 64 ; then
$FPMD_COMMAND < h2o-64.in > h2o-64.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation
cat > h2o-128.in << EOF
&control
title = ' Water 128 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 18.65,
celldm(2) = 2.0,
celldm(3) = 2.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 384,
ntyp = 2,
nbnd = 512,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.3342 0.1929 0.0851
O 0.6681 0.0386 0.0498
O 0.4894 0.1376 0.4832
O 0.8374 0.0083 0.4442
O 0.4164 0.0703 0.2687
O 0.9200 0.1373 0.3740
O 0.9298 0.3379 0.0273
O 0.5197 0.2887 0.1235
O 0.8453 0.1154 0.1265
O 0.7080 0.2256 0.0551
O 0.6297 0.3370 0.2349
O 0.6889 0.2214 0.4050
O 0.9273 0.4430 0.1374
O 0.7260 0.4786 0.2257
O 0.9539 0.3149 0.3152
O 0.0634 0.2099 0.1333
O 0.0088 0.0704 0.2536
O 0.8042 0.2188 0.2471
O 0.6981 0.0946 0.2917
O 0.2908 0.2599 0.2617
O 0.1835 0.1986 0.3904
O 0.2450 0.1012 0.1737
O 0.3062 0.0787 0.3997
O 0.4465 0.4194 0.1080
O 0.1931 0.2869 0.0024
O 0.1879 0.4833 0.0950
O 0.0876 0.3333 0.2042
O 0.2637 0.3738 0.3940
O 0.5203 0.3165 0.3607
O 0.3714 0.4381 0.2450
O 0.7915 0.4145 0.3527
O 0.1436 0.4950 0.4648
O 0.3342 0.1929 0.5851
O 0.6681 0.0386 0.5498
O 0.4894 0.1376 0.9832
O 0.8374 0.0083 0.9442
O 0.4164 0.0703 0.7687
O 0.9200 0.1373 0.8740
O 0.9298 0.3379 0.5273
O 0.5197 0.2887 0.6235
O 0.8453 0.1154 0.6265
O 0.7080 0.2256 0.5551
O 0.6297 0.3370 0.7349
O 0.6889 0.2214 0.9050
O 0.9273 0.4430 0.6374
O 0.7260 0.4786 0.7257
O 0.9539 0.3149 0.8152
O 0.0634 0.2099 0.6333
O 0.0088 0.0704 0.7536
O 0.8042 0.2188 0.7471
O 0.6981 0.0946 0.7917
O 0.2908 0.2599 0.7617
O 0.1835 0.1986 0.8904
O 0.2450 0.1012 0.6737
O 0.3062 0.0787 0.8997
O 0.4465 0.4194 0.6080
O 0.1931 0.2869 0.5024
O 0.1879 0.4833 0.5950
O 0.0876 0.3333 0.7042
O 0.2637 0.3738 0.8940
O 0.5203 0.3165 0.8607
O 0.3714 0.4381 0.7450
O 0.7915 0.4145 0.8527
O 0.1436 0.4950 0.9648
O 0.3342 0.6929 0.0851
O 0.6681 0.5386 0.0498
O 0.4894 0.6376 0.4832
O 0.8374 0.5083 0.4442
O 0.4164 0.5703 0.2687
O 0.9200 0.6373 0.3740
O 0.9298 0.8379 0.0273
O 0.5197 0.7887 0.1235
O 0.8453 0.6154 0.1265
O 0.7080 0.7256 0.0551
O 0.6297 0.8370 0.2349
O 0.6889 0.7214 0.4050
O 0.9273 0.9430 0.1374
O 0.7260 0.9786 0.2257
O 0.9539 0.8149 0.3152
O 0.0634 0.7099 0.1333
O 0.0088 0.5704 0.2536
O 0.8042 0.7188 0.2471
O 0.6981 0.5946 0.2917
O 0.2908 0.7599 0.2617
O 0.1835 0.6986 0.3904
O 0.2450 0.6012 0.1737
O 0.3062 0.5787 0.3997
O 0.4465 0.9194 0.1080
O 0.1931 0.7869 0.0024
O 0.1879 0.9833 0.0950
O 0.0876 0.8333 0.2042
O 0.2637 0.8738 0.3940
O 0.5203 0.8165 0.3607
O 0.3714 0.9381 0.2450
O 0.7915 0.9145 0.3527
O 0.1436 0.9950 0.4648
O 0.3342 0.6929 0.5851
O 0.6681 0.5386 0.5498
O 0.4894 0.6376 0.9832
O 0.8374 0.5083 0.9442
O 0.4164 0.5703 0.7687
O 0.9200 0.6373 0.8740
O 0.9298 0.8379 0.5273
O 0.5197 0.7887 0.6235
O 0.8453 0.6154 0.6265
O 0.7080 0.7256 0.5551
O 0.6297 0.8370 0.7349
O 0.6889 0.7214 0.9050
O 0.9273 0.9430 0.6374
O 0.7260 0.9786 0.7257
O 0.9539 0.8149 0.8152
O 0.0634 0.7099 0.6333
O 0.0088 0.5704 0.7536
O 0.8042 0.7188 0.7471
O 0.6981 0.5946 0.7917
O 0.2908 0.7599 0.7617
O 0.1835 0.6986 0.8904
O 0.2450 0.6012 0.6737
O 0.3062 0.5787 0.8997
O 0.4465 0.9194 0.6080
O 0.1931 0.7869 0.5024
O 0.1879 0.9833 0.5950
O 0.0876 0.8333 0.7042
O 0.2637 0.8738 0.8940
O 0.5203 0.8165 0.8607
O 0.3714 0.9381 0.7450
O 0.7915 0.9145 0.8527
O 0.1436 0.9950 0.9648
H 0.3742 0.1680 0.0464
H 0.3150 0.1613 0.1236
H 0.9405 0.0902 0.2258
H 0.6062 0.0043 0.0686
H 0.7231 0.0177 0.0132
H 0.5460 0.1001 0.4942
H 0.5502 0.1635 0.4515
H 0.8537 0.0524 0.4240
H 0.4251 0.0216 0.2605
H 0.3722 0.0771 0.3137
H 0.7041 0.0243 0.2455
H 0.9378 0.1095 0.3310
H 0.9083 0.3669 0.0657
H 0.5940 0.2702 0.0959
H 0.4413 0.2570 0.1152
H 0.7975 0.0811 0.0969
H 0.9351 0.1245 0.1085
H 0.7495 0.1897 0.0882
H 0.7769 0.2631 0.0474
H 0.7242 0.3244 0.2257
H 0.5812 0.3078 0.2016
H 0.7610 0.1996 0.3793
H 0.7253 0.2275 0.4506
H 0.9805 0.4059 0.1579
H 0.8774 0.4617 0.1754
H 0.8266 0.4716 0.4093
H 0.6439 0.4527 0.2329
H 0.9099 0.3541 0.3370
H 0.1146 0.1737 0.1565
H 0.1177 0.2296 0.0968
H 0.0984 0.0932 0.2470
H 0.8732 0.2452 0.2716
H 0.8466 0.2024 0.2052
H 0.5983 0.0925 0.2879
H 0.7255 0.1433 0.2809
H 0.2468 0.3005 0.2474
H 0.3655 0.2756 0.2883
H 0.2218 0.2239 0.3492
H 0.2272 0.1514 0.3868
H 0.0089 0.1586 0.3875
H 0.3206 0.0878 0.2063
H 0.2308 0.0625 0.1400
H 0.2420 0.0513 0.4275
H 0.3752 0.0982 0.4351
H 0.3477 0.4279 0.0950
H 0.4738 0.3709 0.1051
H 0.0297 0.3313 0.0302
H 0.2668 0.2680 0.0300
H 0.1691 0.4941 0.0479
H 0.0952 0.4689 0.1119
H 0.0161 0.3244 0.2384
H 0.0940 0.2869 0.1865
H 0.2728 0.3498 0.4381
H 0.3551 0.3740 0.3759
H 0.5812 0.2788 0.3790
H 0.5605 0.3308 0.3175
H 0.1741 0.2570 0.4642
H 0.3026 0.4029 0.2542
H 0.4067 0.4286 0.1970
H 0.7040 0.3982 0.3683
H 0.7716 0.4304 0.3049
H 0.0148 0.3021 0.3532
H 0.1834 0.4556 0.4331
H 0.0492 0.4947 0.4603
H 0.3742 0.1680 0.5464
H 0.3150 0.1613 0.6236
H 0.9405 0.0902 0.7258
H 0.6062 0.0043 0.5686
H 0.7231 0.0177 0.5132
H 0.5460 0.1001 0.9942
H 0.5502 0.1635 0.9515
H 0.8537 0.0524 0.9240
H 0.4251 0.0216 0.7605
H 0.3722 0.0771 0.8137
H 0.7041 0.0243 0.7455
H 0.9378 0.1095 0.8310
H 0.9083 0.3669 0.5657
H 0.5940 0.2702 0.5959
H 0.4413 0.2570 0.6152
H 0.7975 0.0811 0.5969
H 0.9351 0.1245 0.6085
H 0.7495 0.1897 0.5882
H 0.7769 0.2631 0.5474
H 0.7242 0.3244 0.7257
H 0.5812 0.3078 0.7016
H 0.7610 0.1996 0.8793
H 0.7253 0.2275 0.9506
H 0.9805 0.4059 0.6579
H 0.8774 0.4617 0.6754
H 0.8266 0.4716 0.9093
H 0.6439 0.4527 0.7329
H 0.9099 0.3541 0.8370
H 0.1146 0.1737 0.6565
H 0.1177 0.2296 0.5968
H 0.0984 0.0932 0.7470
H 0.8732 0.2452 0.7716
H 0.8466 0.2024 0.7052
H 0.5983 0.0925 0.7879
H 0.7255 0.1433 0.7809
H 0.2468 0.3005 0.7474
H 0.3655 0.2756 0.7883
H 0.2218 0.2239 0.8492
H 0.2272 0.1514 0.8868
H 0.0089 0.1586 0.8875
H 0.3206 0.0878 0.7063
H 0.2308 0.0625 0.6400
H 0.2420 0.0513 0.9275
H 0.3752 0.0982 0.9351
H 0.3477 0.4279 0.5950
H 0.4738 0.3709 0.6051
H 0.0297 0.3313 0.5302
H 0.2668 0.2680 0.5300
H 0.1691 0.4941 0.5479
H 0.0952 0.4689 0.6119
H 0.0161 0.3244 0.7384
H 0.0940 0.2869 0.6865
H 0.2728 0.3498 0.9381
H 0.3551 0.3740 0.8759
H 0.5812 0.2788 0.8790
H 0.5605 0.3308 0.8175
H 0.1741 0.2570 0.9642
H 0.3026 0.4029 0.7542
H 0.4067 0.4286 0.6970
H 0.7040 0.3982 0.8683
H 0.7716 0.4304 0.8049
H 0.0148 0.3021 0.8532
H 0.1834 0.4556 0.9331
H 0.0492 0.4947 0.9603
H 0.3742 0.6680 0.0464
H 0.3150 0.6613 0.1236
H 0.9405 0.5902 0.2258
H 0.6062 0.5043 0.0686
H 0.7231 0.5177 0.0132
H 0.5460 0.6001 0.4942
H 0.5502 0.6635 0.4515
H 0.8537 0.5524 0.4240
H 0.4251 0.5216 0.2605
H 0.3722 0.5771 0.3137
H 0.7041 0.5243 0.2455
H 0.9378 0.6095 0.3310
H 0.9083 0.8669 0.0657
H 0.5940 0.7702 0.0959
H 0.4413 0.7570 0.1152
H 0.7975 0.5811 0.0969
H 0.9351 0.6245 0.1085
H 0.7495 0.6897 0.0882
H 0.7769 0.7631 0.0474
H 0.7242 0.8244 0.2257
H 0.5812 0.8078 0.2016
H 0.7610 0.6996 0.3793
H 0.7253 0.7275 0.4506
H 0.9805 0.9059 0.1579
H 0.8774 0.9617 0.1754
H 0.8266 0.9716 0.4093
H 0.6439 0.9527 0.2329
H 0.9099 0.8541 0.3370
H 0.1146 0.6737 0.1565
H 0.1177 0.7296 0.0968
H 0.0984 0.5932 0.2470
H 0.8732 0.7452 0.2716
H 0.8466 0.7024 0.2052
H 0.5983 0.5925 0.2879
H 0.7255 0.6433 0.2809
H 0.2468 0.8005 0.2474
H 0.3655 0.7756 0.2883
H 0.2218 0.7239 0.3492
H 0.2272 0.6514 0.3868
H 0.0089 0.6586 0.3875
H 0.3206 0.5878 0.2063
H 0.2308 0.5625 0.1400
H 0.2420 0.5513 0.4275
H 0.3752 0.5982 0.4351
H 0.3477 0.9279 0.0950
H 0.4738 0.8709 0.1051
H 0.0297 0.8313 0.0302
H 0.2668 0.7680 0.0300
H 0.1691 0.9941 0.0479
H 0.0952 0.9689 0.1119
H 0.0161 0.8244 0.2384
H 0.0940 0.7869 0.1865
H 0.2728 0.8498 0.4381
H 0.3551 0.8740 0.3759
H 0.5812 0.7788 0.3790
H 0.5605 0.8308 0.3175
H 0.1741 0.7570 0.4642
H 0.3026 0.9029 0.2542
H 0.4067 0.9286 0.1970
H 0.7040 0.8982 0.3683
H 0.7716 0.9304 0.3049
H 0.0148 0.8021 0.3532
H 0.1834 0.9556 0.4331
H 0.0492 0.9947 0.4603
H 0.3742 0.6680 0.5464
H 0.3150 0.6613 0.6236
H 0.9405 0.5902 0.7258
H 0.6062 0.5043 0.5686
H 0.7231 0.5177 0.5132
H 0.5460 0.6001 0.9942
H 0.5502 0.6635 0.9515
H 0.8537 0.5524 0.9240
H 0.4251 0.5216 0.7605
H 0.3722 0.5771 0.8137
H 0.7041 0.5243 0.7455
H 0.9378 0.6095 0.8310
H 0.9083 0.8669 0.5657
H 0.5940 0.7702 0.5959
H 0.4413 0.7570 0.6152
H 0.7975 0.5811 0.5969
H 0.9351 0.6245 0.6085
H 0.7495 0.6897 0.5882
H 0.7769 0.7631 0.5474
H 0.7242 0.8244 0.7257
H 0.5812 0.8078 0.7016
H 0.7610 0.6996 0.8793
H 0.7253 0.7275 0.9506
H 0.9805 0.9059 0.6579
H 0.8774 0.9617 0.6754
H 0.8266 0.9716 0.9093
H 0.6439 0.9527 0.7329
H 0.9099 0.8541 0.8370
H 0.1146 0.6737 0.6565
H 0.1177 0.7296 0.5968
H 0.0984 0.5932 0.7470
H 0.8732 0.7452 0.7716
H 0.8466 0.7024 0.7052
H 0.5983 0.5925 0.7879
H 0.7255 0.6433 0.7809
H 0.2468 0.8005 0.7474
H 0.3655 0.7756 0.7883
H 0.2218 0.7239 0.8492
H 0.2272 0.6514 0.8868
H 0.0089 0.6586 0.8875
H 0.3206 0.5878 0.7063
H 0.2308 0.5625 0.6400
H 0.2420 0.5513 0.9275
H 0.3752 0.5982 0.9351
H 0.3477 0.9279 0.5950
H 0.4738 0.8709 0.6051
H 0.0297 0.8313 0.5302
H 0.2668 0.7680 0.5300
H 0.1691 0.9941 0.5479
H 0.0952 0.9689 0.6119
H 0.0161 0.8244 0.7384
H 0.0940 0.7869 0.6865
H 0.2728 0.8498 0.9381
H 0.3551 0.8740 0.8759
H 0.5812 0.7788 0.8790
H 0.5605 0.8308 0.8175
H 0.1741 0.7570 0.9642
H 0.3026 0.9029 0.7542
H 0.4067 0.9286 0.6970
H 0.7040 0.8982 0.8683
H 0.7716 0.9304 0.8049
H 0.0148 0.8021 0.8532
H 0.1834 0.9556 0.9331
H 0.0492 0.9947 0.9603
EOF
$ECHO " running the calculation with 128 H2O molecules...\c"
if test "0$1" -ge 128 ; then
$FPMD_COMMAND < h2o-128.in > h2o-128.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation
cat > h2o-256.in << EOF
&control
title = ' Water 256 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 37.30,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 768,
ntyp = 2,
nbnd = 1024,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.1671 0.1929 0.0851
O 0.3341 0.0386 0.0498
O 0.2447 0.1376 0.4832
O 0.4187 0.0083 0.4442
O 0.2082 0.0703 0.2687
O 0.4600 0.1373 0.3740
O 0.4649 0.3379 0.0273
O 0.2599 0.2887 0.1235
O 0.4227 0.1154 0.1265
O 0.3540 0.2256 0.0551
O 0.3149 0.3370 0.2349
O 0.3444 0.2214 0.4050
O 0.4637 0.4430 0.1374
O 0.3630 0.4786 0.2257
O 0.4769 0.3149 0.3152
O 0.0317 0.2099 0.1333
O 0.0044 0.0704 0.2536
O 0.4021 0.2188 0.2471
O 0.3491 0.0946 0.2917
O 0.1454 0.2599 0.2617
O 0.0917 0.1986 0.3904
O 0.1225 0.1012 0.1737
O 0.1531 0.0787 0.3997
O 0.2233 0.4194 0.1080
O 0.0965 0.2869 0.0024
O 0.0940 0.4833 0.0950
O 0.0438 0.3333 0.2042
O 0.1318 0.3738 0.3940
O 0.2601 0.3165 0.3607
O 0.1857 0.4381 0.2450
O 0.3957 0.4145 0.3527
O 0.0718 0.4950 0.4648
O 0.1671 0.1929 0.5851
O 0.3341 0.0386 0.5498
O 0.2447 0.1376 0.9832
O 0.4187 0.0083 0.9442
O 0.2082 0.0703 0.7687
O 0.4600 0.1373 0.8740
O 0.4649 0.3379 0.5273
O 0.2599 0.2887 0.6235
O 0.4227 0.1154 0.6265
O 0.3540 0.2256 0.5551
O 0.3149 0.3370 0.7349
O 0.3444 0.2214 0.9050
O 0.4637 0.4430 0.6374
O 0.3630 0.4786 0.7257
O 0.4769 0.3149 0.8152
O 0.0317 0.2099 0.6333
O 0.0044 0.0704 0.7536
O 0.4021 0.2188 0.7471
O 0.3491 0.0946 0.7917
O 0.1454 0.2599 0.7617
O 0.0917 0.1986 0.8904
O 0.1225 0.1012 0.6737
O 0.1531 0.0787 0.8997
O 0.2233 0.4194 0.6080
O 0.0965 0.2869 0.5024
O 0.0940 0.4833 0.5950
O 0.0438 0.3333 0.7042
O 0.1318 0.3738 0.8940
O 0.2601 0.3165 0.8607
O 0.1857 0.4381 0.7450
O 0.3957 0.4145 0.8527
O 0.0718 0.4950 0.9648
O 0.1671 0.6929 0.0851
O 0.3341 0.5386 0.0498
O 0.2447 0.6376 0.4832
O 0.4187 0.5083 0.4442
O 0.2082 0.5703 0.2687
O 0.4600 0.6373 0.3740
O 0.4649 0.8379 0.0273
O 0.2599 0.7887 0.1235
O 0.4227 0.6154 0.1265
O 0.3540 0.7256 0.0551
O 0.3149 0.8370 0.2349
O 0.3444 0.7214 0.4050
O 0.4637 0.9430 0.1374
O 0.3630 0.9786 0.2257
O 0.4769 0.8149 0.3152
O 0.0317 0.7099 0.1333
O 0.0044 0.5704 0.2536
O 0.4021 0.7188 0.2471
O 0.3491 0.5946 0.2917
O 0.1454 0.7599 0.2617
O 0.0917 0.6986 0.3904
O 0.1225 0.6012 0.1737
O 0.1531 0.5787 0.3997
O 0.2233 0.9194 0.1080
O 0.0965 0.7869 0.0024
O 0.0940 0.9833 0.0950
O 0.0438 0.8333 0.2042
O 0.1318 0.8738 0.3940
O 0.2601 0.8165 0.3607
O 0.1857 0.9381 0.2450
O 0.3957 0.9145 0.3527
O 0.0718 0.9950 0.4648
O 0.1671 0.6929 0.5851
O 0.3341 0.5386 0.5498
O 0.2447 0.6376 0.9832
O 0.4187 0.5083 0.9442
O 0.2082 0.5703 0.7687
O 0.4600 0.6373 0.8740
O 0.4649 0.8379 0.5273
O 0.2599 0.7887 0.6235
O 0.4227 0.6154 0.6265
O 0.3540 0.7256 0.5551
O 0.3149 0.8370 0.7349
O 0.3444 0.7214 0.9050
O 0.4637 0.9430 0.6374
O 0.3630 0.9786 0.7257
O 0.4769 0.8149 0.8152
O 0.0317 0.7099 0.6333
O 0.0044 0.5704 0.7536
O 0.4021 0.7188 0.7471
O 0.3491 0.5946 0.7917
O 0.1454 0.7599 0.7617
O 0.0917 0.6986 0.8904
O 0.1225 0.6012 0.6737
O 0.1531 0.5787 0.8997
O 0.2233 0.9194 0.6080
O 0.0965 0.7869 0.5024
O 0.0940 0.9833 0.5950
O 0.0438 0.8333 0.7042
O 0.1318 0.8738 0.8940
O 0.2601 0.8165 0.8607
O 0.1857 0.9381 0.7450
O 0.3957 0.9145 0.8527
O 0.0718 0.9950 0.9648
O 0.6671 0.1929 0.0851
O 0.8341 0.0386 0.0498
O 0.7447 0.1376 0.4832
O 0.9187 0.0083 0.4442
O 0.7082 0.0703 0.2687
O 0.9600 0.1373 0.3740
O 0.9649 0.3379 0.0273
O 0.7599 0.2887 0.1235
O 0.9227 0.1154 0.1265
O 0.8540 0.2256 0.0551
O 0.8149 0.3370 0.2349
O 0.8444 0.2214 0.4050
O 0.9637 0.4430 0.1374
O 0.8630 0.4786 0.2257
O 0.9769 0.3149 0.3152
O 0.5317 0.2099 0.1333
O 0.5044 0.0704 0.2536
O 0.9021 0.2188 0.2471
O 0.8491 0.0946 0.2917
O 0.6454 0.2599 0.2617
O 0.5917 0.1986 0.3904
O 0.6225 0.1012 0.1737
O 0.6531 0.0787 0.3997
O 0.7233 0.4194 0.1080
O 0.5965 0.2869 0.0024
O 0.5940 0.4833 0.0950
O 0.5438 0.3333 0.2042
O 0.6318 0.3738 0.3940
O 0.7601 0.3165 0.3607
O 0.6857 0.4381 0.2450
O 0.8957 0.4145 0.3527
O 0.5718 0.4950 0.4648
O 0.6671 0.1929 0.5851
O 0.8341 0.0386 0.5498
O 0.7447 0.1376 0.9832
O 0.9187 0.0083 0.9442
O 0.7082 0.0703 0.7687
O 0.9600 0.1373 0.8740
O 0.9649 0.3379 0.5273
O 0.7599 0.2887 0.6235
O 0.9227 0.1154 0.6265
O 0.8540 0.2256 0.5551
O 0.8149 0.3370 0.7349
O 0.8444 0.2214 0.9050
O 0.9637 0.4430 0.6374
O 0.8630 0.4786 0.7257
O 0.9769 0.3149 0.8152
O 0.5317 0.2099 0.6333
O 0.5044 0.0704 0.7536
O 0.9021 0.2188 0.7471
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H 0.8885 0.7631 0.5474
H 0.8621 0.8244 0.7257
H 0.7906 0.8078 0.7016
H 0.8805 0.6996 0.8793
H 0.8626 0.7275 0.9506
H 0.9903 0.9059 0.6579
H 0.9387 0.9617 0.6754
H 0.9133 0.9716 0.9093
H 0.8220 0.9527 0.7329
H 0.9550 0.8541 0.8370
H 0.5573 0.6737 0.6565
H 0.5588 0.7296 0.5968
H 0.5492 0.5932 0.7470
H 0.9366 0.7452 0.7716
H 0.9233 0.7024 0.7052
H 0.7992 0.5925 0.7879
H 0.8628 0.6433 0.7809
H 0.6234 0.8005 0.7474
H 0.6827 0.7756 0.7883
H 0.6109 0.7239 0.8492
H 0.6136 0.6514 0.8868
H 0.5044 0.6586 0.8875
H 0.6603 0.5878 0.7063
H 0.6154 0.5625 0.6400
H 0.6210 0.5513 0.9275
H 0.6876 0.5982 0.9351
H 0.6739 0.9279 0.5950
H 0.7369 0.8709 0.6051
H 0.5149 0.8313 0.5302
H 0.6334 0.7680 0.5300
H 0.5846 0.9941 0.5479
H 0.5476 0.9689 0.6119
H 0.5080 0.8244 0.7384
H 0.5470 0.7869 0.6865
H 0.6364 0.8498 0.9381
H 0.6776 0.8740 0.8759
H 0.7906 0.7788 0.8790
H 0.7802 0.8308 0.8175
H 0.5871 0.7570 0.9642
H 0.6513 0.9029 0.7542
H 0.7034 0.9286 0.6970
H 0.8520 0.8982 0.8683
H 0.8858 0.9304 0.8049
H 0.5074 0.8021 0.8532
H 0.5917 0.9556 0.9331
H 0.5246 0.9947 0.9603
EOF
$ECHO " running the calculation with 256 H2O molecules...\c"
if test "0$1" -ge 256 ; then
$FPMD_COMMAND < h2o-256.in > h2o-256.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation
cat > h2o-384.in << EOF
&control
title = ' Water 384 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 37.30,
celldm(2) = 1.0,
celldm(3) = 1.5,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 1152,
ntyp = 2,
nbnd = 1536,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.1671 0.1929 0.0567
O 0.3341 0.0386 0.0332
O 0.2447 0.1376 0.3221
O 0.4187 0.0083 0.2962
O 0.2082 0.0703 0.1791
O 0.4600 0.1373 0.2493
O 0.4649 0.3379 0.0182
O 0.2599 0.2887 0.0823
O 0.4227 0.1154 0.0844
O 0.3540 0.2256 0.0367
O 0.3149 0.3370 0.1566
O 0.3444 0.2214 0.2700
O 0.4637 0.4430 0.0916
O 0.3630 0.4786 0.1505
O 0.4769 0.3149 0.2101
O 0.0317 0.2099 0.0888
O 0.0044 0.0704 0.1691
O 0.4021 0.2188 0.1647
O 0.3491 0.0946 0.1944
O 0.1454 0.2599 0.1745
O 0.0917 0.1986 0.2603
O 0.1225 0.1012 0.1158
O 0.1531 0.0787 0.2665
O 0.2233 0.4194 0.0720
O 0.0965 0.2869 0.0016
O 0.0940 0.4833 0.0633
O 0.0438 0.3333 0.1362
O 0.1318 0.3738 0.2626
O 0.2601 0.3165 0.2405
O 0.1857 0.4381 0.1633
O 0.3957 0.4145 0.2351
O 0.0718 0.4950 0.3099
O 0.1671 0.1929 0.3900
O 0.3341 0.0386 0.3665
O 0.2447 0.1376 0.6554
O 0.4187 0.0083 0.6295
O 0.2082 0.0703 0.5124
O 0.4600 0.1373 0.5826
O 0.4649 0.3379 0.3515
O 0.2599 0.2887 0.4156
O 0.4227 0.1154 0.4177
O 0.3540 0.2256 0.3700
O 0.3149 0.3370 0.4899
O 0.3444 0.2214 0.6033
O 0.4637 0.4430 0.4249
O 0.3630 0.4786 0.4838
O 0.4769 0.3149 0.5434
O 0.0317 0.2099 0.4221
O 0.0044 0.0704 0.5024
O 0.4021 0.2188 0.4980
O 0.3491 0.0946 0.5277
O 0.1454 0.2599 0.5078
O 0.0917 0.1986 0.5936
O 0.1225 0.1012 0.4491
O 0.1531 0.0787 0.5998
O 0.2233 0.4194 0.4053
O 0.0965 0.2869 0.3349
O 0.0940 0.4833 0.3966
O 0.0438 0.3333 0.4695
O 0.1318 0.3738 0.5959
O 0.2601 0.3165 0.5738
O 0.1857 0.4381 0.4966
O 0.3957 0.4145 0.5684
O 0.0718 0.4950 0.6432
O 0.1671 0.1929 0.7234
O 0.3341 0.0386 0.6999
O 0.2447 0.1376 0.9888
O 0.4187 0.0083 0.9629
O 0.2082 0.0703 0.8458
O 0.4600 0.1373 0.9160
O 0.4649 0.3379 0.6849
O 0.2599 0.2887 0.7490
O 0.4227 0.1154 0.7511
O 0.3540 0.2256 0.7034
O 0.3149 0.3370 0.8233
O 0.3444 0.2214 0.9367
O 0.4637 0.4430 0.7583
O 0.3630 0.4786 0.8172
O 0.4769 0.3149 0.8768
O 0.0317 0.2099 0.7555
O 0.0044 0.0704 0.8358
O 0.4021 0.2188 0.8314
O 0.3491 0.0946 0.8611
O 0.1454 0.2599 0.8412
O 0.0917 0.1986 0.9270
O 0.1225 0.1012 0.7825
O 0.1531 0.0787 0.9332
O 0.2233 0.4194 0.7387
O 0.0965 0.2869 0.6683
O 0.0940 0.4833 0.7300
O 0.0438 0.3333 0.8029
O 0.1318 0.3738 0.9293
O 0.2601 0.3165 0.9072
O 0.1857 0.4381 0.8300
O 0.3957 0.4145 0.9018
O 0.0718 0.4950 0.9766
O 0.1671 0.6929 0.0567
O 0.3341 0.5386 0.0332
O 0.2447 0.6376 0.3221
O 0.4187 0.5083 0.2962
O 0.2082 0.5703 0.1791
O 0.4600 0.6373 0.2493
O 0.4649 0.8379 0.0182
O 0.2599 0.7887 0.0823
O 0.4227 0.6154 0.0844
O 0.3540 0.7256 0.0367
O 0.3149 0.8370 0.1566
O 0.3444 0.7214 0.2700
O 0.4637 0.9430 0.0916
O 0.3630 0.9786 0.1505
O 0.4769 0.8149 0.2101
O 0.0317 0.7099 0.0888
O 0.0044 0.5704 0.1691
O 0.4021 0.7188 0.1647
O 0.3491 0.5946 0.1944
O 0.1454 0.7599 0.1745
O 0.0917 0.6986 0.2603
O 0.1225 0.6012 0.1158
O 0.1531 0.5787 0.2665
O 0.2233 0.9194 0.0720
O 0.0965 0.7869 0.0016
O 0.0940 0.9833 0.0633
O 0.0438 0.8333 0.1362
O 0.1318 0.8738 0.2626
O 0.2601 0.8165 0.2405
O 0.1857 0.9381 0.1633
O 0.3957 0.9145 0.2351
O 0.0718 0.9950 0.3099
O 0.1671 0.6929 0.3900
O 0.3341 0.5386 0.3665
O 0.2447 0.6376 0.6554
O 0.4187 0.5083 0.6295
O 0.2082 0.5703 0.5124
O 0.4600 0.6373 0.5826
O 0.4649 0.8379 0.3515
O 0.2599 0.7887 0.4156
O 0.4227 0.6154 0.4177
O 0.3540 0.7256 0.3700
O 0.3149 0.8370 0.4899
O 0.3444 0.7214 0.6033
O 0.4637 0.9430 0.4249
O 0.3630 0.9786 0.4838
O 0.4769 0.8149 0.5434
O 0.0317 0.7099 0.4221
O 0.0044 0.5704 0.5024
O 0.4021 0.7188 0.4980
O 0.3491 0.5946 0.5277
O 0.1454 0.7599 0.5078
O 0.0917 0.6986 0.5936
O 0.1225 0.6012 0.4491
O 0.1531 0.5787 0.5998
O 0.2233 0.9194 0.4053
O 0.0965 0.7869 0.3349
O 0.0940 0.9833 0.3966
O 0.0438 0.8333 0.4695
O 0.1318 0.8738 0.5959
O 0.2601 0.8165 0.5738
O 0.1857 0.9381 0.4966
O 0.3957 0.9145 0.5684
O 0.0718 0.9950 0.6432
O 0.1671 0.6929 0.7234
O 0.3341 0.5386 0.6999
O 0.2447 0.6376 0.9888
O 0.4187 0.5083 0.9629
O 0.2082 0.5703 0.8458
O 0.4600 0.6373 0.9160
O 0.4649 0.8379 0.6849
O 0.2599 0.7887 0.7490
O 0.4227 0.6154 0.7511
O 0.3540 0.7256 0.7034
O 0.3149 0.8370 0.8233
O 0.3444 0.7214 0.9367
O 0.4637 0.9430 0.7583
O 0.3630 0.9786 0.8172
O 0.4769 0.8149 0.8768
O 0.0317 0.7099 0.7555
O 0.0044 0.5704 0.8358
O 0.4021 0.7188 0.8314
O 0.3491 0.5946 0.8611
O 0.1454 0.7599 0.8412
O 0.0917 0.6986 0.9270
O 0.1225 0.6012 0.7825
O 0.1531 0.5787 0.9332
O 0.2233 0.9194 0.7387
O 0.0965 0.7869 0.6683
O 0.0940 0.9833 0.7300
O 0.0438 0.8333 0.8029
O 0.1318 0.8738 0.9293
O 0.2601 0.8165 0.9072
O 0.1857 0.9381 0.8300
O 0.3957 0.9145 0.9018
O 0.0718 0.9950 0.9766
O 0.6671 0.1929 0.0567
O 0.8341 0.0386 0.0332
O 0.7447 0.1376 0.3221
O 0.9187 0.0083 0.2962
O 0.7082 0.0703 0.1791
O 0.9600 0.1373 0.2493
O 0.9649 0.3379 0.0182
O 0.7599 0.2887 0.0823
O 0.9227 0.1154 0.0844
O 0.8540 0.2256 0.0367
O 0.8149 0.3370 0.1566
O 0.8444 0.2214 0.2700
O 0.9637 0.4430 0.0916
O 0.8630 0.4786 0.1505
O 0.9769 0.3149 0.2101
O 0.5317 0.2099 0.0888
O 0.5044 0.0704 0.1691
O 0.9021 0.2188 0.1647
O 0.8491 0.0946 0.1944
O 0.6454 0.2599 0.1745
O 0.5917 0.1986 0.2603
O 0.6225 0.1012 0.1158
O 0.6531 0.0787 0.2665
O 0.7233 0.4194 0.0720
O 0.5965 0.2869 0.0016
O 0.5940 0.4833 0.0633
O 0.5438 0.3333 0.1362
O 0.6318 0.3738 0.2626
O 0.7601 0.3165 0.2405
O 0.6857 0.4381 0.1633
O 0.8957 0.4145 0.2351
O 0.5718 0.4950 0.3099
O 0.6671 0.1929 0.3900
O 0.8341 0.0386 0.3665
O 0.7447 0.1376 0.6554
O 0.9187 0.0083 0.6295
O 0.7082 0.0703 0.5124
O 0.9600 0.1373 0.5826
O 0.9649 0.3379 0.3515
O 0.7599 0.2887 0.4156
O 0.9227 0.1154 0.4177
O 0.8540 0.2256 0.3700
O 0.8149 0.3370 0.4899
O 0.8444 0.2214 0.6033
O 0.9637 0.4430 0.4249
O 0.8630 0.4786 0.4838
O 0.9769 0.3149 0.5434
O 0.5317 0.2099 0.4221
O 0.5044 0.0704 0.5024
O 0.9021 0.2188 0.4980
O 0.8491 0.0946 0.5277
O 0.6454 0.2599 0.5078
O 0.5917 0.1986 0.5936
O 0.6225 0.1012 0.4491
O 0.6531 0.0787 0.5998
O 0.7233 0.4194 0.4053
O 0.5965 0.2869 0.3349
O 0.5940 0.4833 0.3966
O 0.5438 0.3333 0.4695
O 0.6318 0.3738 0.5959
O 0.7601 0.3165 0.5738
O 0.6857 0.4381 0.4966
O 0.8957 0.4145 0.5684
O 0.5718 0.4950 0.6432
O 0.6671 0.1929 0.7234
O 0.8341 0.0386 0.6999
O 0.7447 0.1376 0.9888
O 0.9187 0.0083 0.9629
O 0.7082 0.0703 0.8458
O 0.9600 0.1373 0.9160
O 0.9649 0.3379 0.6849
O 0.7599 0.2887 0.7490
O 0.9227 0.1154 0.7511
O 0.8540 0.2256 0.7034
O 0.8149 0.3370 0.8233
O 0.8444 0.2214 0.9367
O 0.9637 0.4430 0.7583
O 0.8630 0.4786 0.8172
O 0.9769 0.3149 0.8768
O 0.5317 0.2099 0.7555
O 0.5044 0.0704 0.8358
O 0.9021 0.2188 0.8314
O 0.8491 0.0946 0.8611
O 0.6454 0.2599 0.8412
O 0.5917 0.1986 0.9270
O 0.6225 0.1012 0.7825
O 0.6531 0.0787 0.9332
O 0.7233 0.4194 0.7387
O 0.5965 0.2869 0.6683
O 0.5940 0.4833 0.7300
O 0.5438 0.3333 0.8029
O 0.6318 0.3738 0.9293
O 0.7601 0.3165 0.9072
O 0.6857 0.4381 0.8300
O 0.8957 0.4145 0.9018
O 0.5718 0.4950 0.9766
O 0.6671 0.6929 0.0567
O 0.8341 0.5386 0.0332
O 0.7447 0.6376 0.3221
O 0.9187 0.5083 0.2962
O 0.7082 0.5703 0.1791
O 0.9600 0.6373 0.2493
O 0.9649 0.8379 0.0182
O 0.7599 0.7887 0.0823
O 0.9227 0.6154 0.0844
O 0.8540 0.7256 0.0367
O 0.8149 0.8370 0.1566
O 0.8444 0.7214 0.2700
O 0.9637 0.9430 0.0916
O 0.8630 0.9786 0.1505
O 0.9769 0.8149 0.2101
O 0.5317 0.7099 0.0888
O 0.5044 0.5704 0.1691
O 0.9021 0.7188 0.1647
O 0.8491 0.5946 0.1944
O 0.6454 0.7599 0.1745
O 0.5917 0.6986 0.2603
O 0.6225 0.6012 0.1158
O 0.6531 0.5787 0.2665
O 0.7233 0.9194 0.0720
O 0.5965 0.7869 0.0016
O 0.5940 0.9833 0.0633
O 0.5438 0.8333 0.1362
O 0.6318 0.8738 0.2626
O 0.7601 0.8165 0.2405
O 0.6857 0.9381 0.1633
O 0.8957 0.9145 0.2351
O 0.5718 0.9950 0.3099
O 0.6671 0.6929 0.3900
O 0.8341 0.5386 0.3665
O 0.7447 0.6376 0.6554
O 0.9187 0.5083 0.6295
O 0.7082 0.5703 0.5124
O 0.9600 0.6373 0.5826
O 0.9649 0.8379 0.3515
O 0.7599 0.7887 0.4156
O 0.9227 0.6154 0.4177
O 0.8540 0.7256 0.3700
O 0.8149 0.8370 0.4899
O 0.8444 0.7214 0.6033
O 0.9637 0.9430 0.4249
O 0.8630 0.9786 0.4838
O 0.9769 0.8149 0.5434
O 0.5317 0.7099 0.4221
O 0.5044 0.5704 0.5024
O 0.9021 0.7188 0.4980
O 0.8491 0.5946 0.5277
O 0.6454 0.7599 0.5078
O 0.5917 0.6986 0.5936
O 0.6225 0.6012 0.4491
O 0.6531 0.5787 0.5998
O 0.7233 0.9194 0.4053
O 0.5965 0.7869 0.3349
O 0.5940 0.9833 0.3966
O 0.5438 0.8333 0.4695
O 0.6318 0.8738 0.5959
O 0.7601 0.8165 0.5738
O 0.6857 0.9381 0.4966
O 0.8957 0.9145 0.5684
O 0.5718 0.9950 0.6432
O 0.6671 0.6929 0.7234
O 0.8341 0.5386 0.6999
O 0.7447 0.6376 0.9888
O 0.9187 0.5083 0.9629
O 0.7082 0.5703 0.8458
O 0.9600 0.6373 0.9160
O 0.9649 0.8379 0.6849
O 0.7599 0.7887 0.7490
O 0.9227 0.6154 0.7511
O 0.8540 0.7256 0.7034
O 0.8149 0.8370 0.8233
O 0.8444 0.7214 0.9367
O 0.9637 0.9430 0.7583
O 0.8630 0.9786 0.8172
O 0.9769 0.8149 0.8768
O 0.5317 0.7099 0.7555
O 0.5044 0.5704 0.8358
O 0.9021 0.7188 0.8314
O 0.8491 0.5946 0.8611
O 0.6454 0.7599 0.8412
O 0.5917 0.6986 0.9270
O 0.6225 0.6012 0.7825
O 0.6531 0.5787 0.9332
O 0.7233 0.9194 0.7387
O 0.5965 0.7869 0.6683
O 0.5940 0.9833 0.7300
O 0.5438 0.8333 0.8029
O 0.6318 0.8738 0.9293
O 0.7601 0.8165 0.9072
O 0.6857 0.9381 0.8300
O 0.8957 0.9145 0.9018
O 0.5718 0.9950 0.9766
H 0.1871 0.1680 0.0310
H 0.1575 0.1613 0.0824
H 0.4703 0.0902 0.1505
H 0.3031 0.0043 0.0457
H 0.3615 0.0177 0.0088
H 0.2730 0.1001 0.3295
H 0.2751 0.1635 0.3010
H 0.4269 0.0524 0.2827
H 0.2125 0.0216 0.1737
H 0.1861 0.0771 0.2092
H 0.3520 0.0243 0.1636
H 0.4689 0.1095 0.2207
H 0.4541 0.3669 0.0438
H 0.2970 0.2702 0.0640
H 0.2207 0.2570 0.0768
H 0.3987 0.0811 0.0646
H 0.4676 0.1245 0.0723
H 0.3748 0.1897 0.0588
H 0.3885 0.2631 0.0316
H 0.3621 0.3244 0.1505
H 0.2906 0.3078 0.1344
H 0.3805 0.1996 0.2529
H 0.3626 0.2275 0.3004
H 0.4903 0.4059 0.1053
H 0.4387 0.4617 0.1169
H 0.4133 0.4716 0.2728
H 0.3220 0.4527 0.1553
H 0.4550 0.3541 0.2246
H 0.0573 0.1737 0.1043
H 0.0588 0.2296 0.0645
H 0.0492 0.0932 0.1647
H 0.4366 0.2452 0.1811
H 0.4233 0.2024 0.1368
H 0.2992 0.0925 0.1919
H 0.3628 0.1433 0.1873
H 0.1234 0.3005 0.1649
H 0.1827 0.2756 0.1922
H 0.1109 0.2239 0.2328
H 0.1136 0.1514 0.2579
H 0.0044 0.1586 0.2583
H 0.1603 0.0878 0.1375
H 0.1154 0.0625 0.0933
H 0.1210 0.0513 0.2850
H 0.1876 0.0982 0.2901
H 0.1739 0.4279 0.0634
H 0.2369 0.3709 0.0701
H 0.0149 0.3313 0.0202
H 0.1334 0.2680 0.0200
H 0.0846 0.4941 0.0319
H 0.0476 0.4689 0.0746
H 0.0080 0.3244 0.1589
H 0.0470 0.2869 0.1243
H 0.1364 0.3498 0.2921
H 0.1776 0.3740 0.2506
H 0.2906 0.2788 0.2526
H 0.2802 0.3308 0.2116
H 0.0871 0.2570 0.3095
H 0.1513 0.4029 0.1695
H 0.2034 0.4286 0.1313
H 0.3520 0.3982 0.2455
H 0.3858 0.4304 0.2032
H 0.0074 0.3021 0.2355
H 0.0917 0.4556 0.2887
H 0.0246 0.4947 0.3069
H 0.1871 0.1680 0.3643
H 0.1575 0.1613 0.4157
H 0.4703 0.0902 0.4838
H 0.3031 0.0043 0.3790
H 0.3615 0.0177 0.3421
H 0.2730 0.1001 0.6628
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H 0.1827 0.7756 0.8589
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H 0.1603 0.5878 0.8042
H 0.1154 0.5625 0.7600
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H 0.1739 0.9279 0.7301
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H 0.3858 0.9304 0.8699
H 0.0074 0.8021 0.9022
H 0.0917 0.9556 0.9554
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H 0.9703 0.0902 0.1505
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H 0.7125 0.0216 0.1737
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H 0.7730 0.1001 0.6628
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H 0.5074 0.3021 0.9022
H 0.5917 0.4556 0.9554
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H 0.6871 0.6680 0.0310
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H 0.9269 0.5524 0.2827
H 0.7125 0.5216 0.1737
H 0.6861 0.5771 0.2092
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H 0.9541 0.8669 0.0438
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H 0.8987 0.5811 0.0646
H 0.9676 0.6245 0.0723
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H 0.8626 0.7275 0.3004
H 0.9903 0.9059 0.1053
H 0.9387 0.9617 0.1169
H 0.9133 0.9716 0.2728
H 0.8220 0.9527 0.1553
H 0.9550 0.8541 0.2246
H 0.5573 0.6737 0.1043
H 0.5588 0.7296 0.0645
H 0.5492 0.5932 0.1647
H 0.9366 0.7452 0.1811
H 0.9233 0.7024 0.1368
H 0.7992 0.5925 0.1919
H 0.8628 0.6433 0.1873
H 0.6234 0.8005 0.1649
H 0.6827 0.7756 0.1922
H 0.6109 0.7239 0.2328
H 0.6136 0.6514 0.2579
H 0.5044 0.6586 0.2583
H 0.6603 0.5878 0.1375
H 0.6154 0.5625 0.0933
H 0.6210 0.5513 0.2850
H 0.6876 0.5982 0.2901
H 0.6739 0.9279 0.0634
H 0.7369 0.8709 0.0701
H 0.5149 0.8313 0.0202
H 0.6334 0.7680 0.0200
H 0.5846 0.9941 0.0319
H 0.5476 0.9689 0.0746
H 0.5080 0.8244 0.1589
H 0.5470 0.7869 0.1243
H 0.6364 0.8498 0.2921
H 0.6776 0.8740 0.2506
H 0.7906 0.7788 0.2526
H 0.7802 0.8308 0.2116
H 0.5871 0.7570 0.3095
H 0.6513 0.9029 0.1695
H 0.7034 0.9286 0.1313
H 0.8520 0.8982 0.2455
H 0.8858 0.9304 0.2032
H 0.5074 0.8021 0.2355
H 0.5917 0.9556 0.2887
H 0.5246 0.9947 0.3069
H 0.6871 0.6680 0.3643
H 0.6575 0.6613 0.4157
H 0.9703 0.5902 0.4838
H 0.8031 0.5043 0.3790
H 0.8615 0.5177 0.3421
H 0.7730 0.6001 0.6628
H 0.7751 0.6635 0.6343
H 0.9269 0.5524 0.6160
H 0.7125 0.5216 0.5070
H 0.6861 0.5771 0.5425
H 0.8520 0.5243 0.4969
H 0.9689 0.6095 0.5540
H 0.9541 0.8669 0.3771
H 0.7970 0.7702 0.3973
H 0.7207 0.7570 0.4101
H 0.8987 0.5811 0.3979
H 0.9676 0.6245 0.4056
H 0.8748 0.6897 0.3921
H 0.8885 0.7631 0.3649
H 0.8621 0.8244 0.4838
H 0.7906 0.8078 0.4677
H 0.8805 0.6996 0.5862
H 0.8626 0.7275 0.6337
H 0.9903 0.9059 0.4386
H 0.9387 0.9617 0.4502
H 0.9133 0.9716 0.6061
H 0.8220 0.9527 0.4886
H 0.9550 0.8541 0.5579
H 0.5573 0.6737 0.4376
H 0.5588 0.7296 0.3978
H 0.5492 0.5932 0.4980
H 0.9366 0.7452 0.5144
H 0.9233 0.7024 0.4701
H 0.7992 0.5925 0.5252
H 0.8628 0.6433 0.5206
H 0.6234 0.8005 0.4982
H 0.6827 0.7756 0.5255
H 0.6109 0.7239 0.5661
H 0.6136 0.6514 0.5912
H 0.5044 0.6586 0.5916
H 0.6603 0.5878 0.4708
H 0.6154 0.5625 0.4266
H 0.6210 0.5513 0.6183
H 0.6876 0.5982 0.6234
H 0.6739 0.9279 0.3967
H 0.7369 0.8709 0.4034
H 0.5149 0.8313 0.3535
H 0.6334 0.7680 0.3533
H 0.5846 0.9941 0.3652
H 0.5476 0.9689 0.4079
H 0.5080 0.8244 0.4922
H 0.5470 0.7869 0.4576
H 0.6364 0.8498 0.6254
H 0.6776 0.8740 0.5839
H 0.7906 0.7788 0.5859
H 0.7802 0.8308 0.5449
H 0.5871 0.7570 0.6428
H 0.6513 0.9029 0.5028
H 0.7034 0.9286 0.4646
H 0.8520 0.8982 0.5788
H 0.8858 0.9304 0.5365
H 0.5074 0.8021 0.5688
H 0.5917 0.9556 0.6220
H 0.5246 0.9947 0.6402
H 0.6871 0.6680 0.6977
H 0.6575 0.6613 0.7491
H 0.9703 0.5902 0.8172
H 0.8031 0.5043 0.7124
H 0.8615 0.5177 0.6755
H 0.7730 0.6001 0.9962
H 0.7751 0.6635 0.9677
H 0.9269 0.5524 0.9494
H 0.7125 0.5216 0.8404
H 0.6861 0.5771 0.8759
H 0.8520 0.5243 0.8303
H 0.9689 0.6095 0.8874
H 0.9541 0.8669 0.7105
H 0.7970 0.7702 0.7307
H 0.7207 0.7570 0.7435
H 0.8987 0.5811 0.7313
H 0.9676 0.6245 0.7390
H 0.8748 0.6897 0.7255
H 0.8885 0.7631 0.6983
H 0.8621 0.8244 0.8172
H 0.7906 0.8078 0.8011
H 0.8805 0.6996 0.9196
H 0.8626 0.7275 0.9671
H 0.9903 0.9059 0.7720
H 0.9387 0.9617 0.7836
H 0.9133 0.9716 0.9395
H 0.8220 0.9527 0.8220
H 0.9550 0.8541 0.8913
H 0.5573 0.6737 0.7710
H 0.5588 0.7296 0.7312
H 0.5492 0.5932 0.8314
H 0.9366 0.7452 0.8478
H 0.9233 0.7024 0.8035
H 0.7992 0.5925 0.8586
H 0.8628 0.6433 0.8540
H 0.6234 0.8005 0.8316
H 0.6827 0.7756 0.8589
H 0.6109 0.7239 0.8995
H 0.6136 0.6514 0.9246
H 0.5044 0.6586 0.9250
H 0.6603 0.5878 0.8042
H 0.6154 0.5625 0.7600
H 0.6210 0.5513 0.9517
H 0.6876 0.5982 0.9568
H 0.6739 0.9279 0.7301
H 0.7369 0.8709 0.7368
H 0.5149 0.8313 0.6869
H 0.6334 0.7680 0.6867
H 0.5846 0.9941 0.6986
H 0.5476 0.9689 0.7413
H 0.5080 0.8244 0.8256
H 0.5470 0.7869 0.7910
H 0.6364 0.8498 0.9588
H 0.6776 0.8740 0.9173
H 0.7906 0.7788 0.9193
H 0.7802 0.8308 0.8783
H 0.5871 0.7570 0.9762
H 0.6513 0.9029 0.8362
H 0.7034 0.9286 0.7980
H 0.8520 0.8982 0.9122
H 0.8858 0.9304 0.8699
H 0.5074 0.8021 0.9022
H 0.5917 0.9556 0.9554
H 0.5246 0.9947 0.9736
EOF
$ECHO " running the calculation with 384 H2O molecules...\c"
if test "0$1" -ge 384 ; then
$FPMD_COMMAND < h2o-384.in > h2o-384.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation
cat > h2o-512.in << EOF
&control
title = ' Water 512 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav = 14,
celldm(1) = 37.30,
celldm(2) = 1.0,
celldm(3) = 2.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 1536,
ntyp = 2,
nbnd = 2048,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
input_dft = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 25,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.1671 0.1929 0.0425
O 0.3341 0.0386 0.0249
O 0.2447 0.1376 0.2416
O 0.4187 0.0083 0.2221
O 0.2082 0.0703 0.1343
O 0.4600 0.1373 0.1870
O 0.4649 0.3379 0.0137
O 0.2599 0.2887 0.0617
O 0.4227 0.1154 0.0633
O 0.3540 0.2256 0.0276
O 0.3149 0.3370 0.1174
O 0.3444 0.2214 0.2025
O 0.4637 0.4430 0.0687
O 0.3630 0.4786 0.1129
O 0.4769 0.3149 0.1576
O 0.0317 0.2099 0.0666
O 0.0044 0.0704 0.1268
O 0.4021 0.2188 0.1235
O 0.3491 0.0946 0.1458
O 0.1454 0.2599 0.1308
O 0.0917 0.1986 0.1952
O 0.1225 0.1012 0.0868
O 0.1531 0.0787 0.1999
O 0.2233 0.4194 0.0540
O 0.0965 0.2869 0.0012
O 0.0940 0.4833 0.0475
O 0.0438 0.3333 0.1021
O 0.1318 0.3738 0.1970
O 0.2601 0.3165 0.1804
O 0.1857 0.4381 0.1225
O 0.3957 0.4145 0.1764
O 0.0718 0.4950 0.2324
O 0.1671 0.1929 0.2925
O 0.3341 0.0386 0.2749
O 0.2447 0.1376 0.4916
O 0.4187 0.0083 0.4721
O 0.2082 0.0703 0.3843
O 0.4600 0.1373 0.4370
O 0.4649 0.3379 0.2637
O 0.2599 0.2887 0.3117
O 0.4227 0.1154 0.3133
O 0.3540 0.2256 0.2776
O 0.3149 0.3370 0.3674
O 0.3444 0.2214 0.4525
O 0.4637 0.4430 0.3187
O 0.3630 0.4786 0.3629
O 0.4769 0.3149 0.4076
O 0.0317 0.2099 0.3166
O 0.0044 0.0704 0.3768
O 0.4021 0.2188 0.3735
O 0.3491 0.0946 0.3958
O 0.1454 0.2599 0.3808
O 0.0917 0.1986 0.4452
O 0.1225 0.1012 0.3368
O 0.1531 0.0787 0.4499
O 0.2233 0.4194 0.3040
O 0.0965 0.2869 0.2512
O 0.0940 0.4833 0.2975
O 0.0438 0.3333 0.3521
O 0.1318 0.3738 0.4470
O 0.2601 0.3165 0.4304
O 0.1857 0.4381 0.3725
O 0.3957 0.4145 0.4264
O 0.0718 0.4950 0.4824
O 0.1671 0.1929 0.5425
O 0.3341 0.0386 0.5249
O 0.2447 0.1376 0.7416
O 0.4187 0.0083 0.7221
O 0.2082 0.0703 0.6343
O 0.4600 0.1373 0.6870
O 0.4649 0.3379 0.5137
O 0.2599 0.2887 0.5617
O 0.4227 0.1154 0.5633
O 0.3540 0.2256 0.5276
O 0.3149 0.3370 0.6174
O 0.3444 0.2214 0.7025
O 0.4637 0.4430 0.5687
O 0.3630 0.4786 0.6129
O 0.4769 0.3149 0.6576
O 0.0317 0.2099 0.5666
O 0.0044 0.0704 0.6268
O 0.4021 0.2188 0.6235
O 0.3491 0.0946 0.6458
O 0.1454 0.2599 0.6308
O 0.0917 0.1986 0.6952
O 0.1225 0.1012 0.5868
O 0.1531 0.0787 0.6999
O 0.2233 0.4194 0.5540
O 0.0965 0.2869 0.5012
O 0.0940 0.4833 0.5475
O 0.0438 0.3333 0.6021
O 0.1318 0.3738 0.6970
O 0.2601 0.3165 0.6804
O 0.1857 0.4381 0.6225
O 0.3957 0.4145 0.6764
O 0.0718 0.4950 0.7324
O 0.1671 0.1929 0.7925
O 0.3341 0.0386 0.7749
O 0.2447 0.1376 0.9916
O 0.4187 0.0083 0.9721
O 0.2082 0.0703 0.8843
O 0.4600 0.1373 0.9370
O 0.4649 0.3379 0.7637
O 0.2599 0.2887 0.8117
O 0.4227 0.1154 0.8133
O 0.3540 0.2256 0.7776
O 0.3149 0.3370 0.8674
O 0.3444 0.2214 0.9525
O 0.4637 0.4430 0.8187
O 0.3630 0.4786 0.8629
O 0.4769 0.3149 0.9076
O 0.0317 0.2099 0.8166
O 0.0044 0.0704 0.8768
O 0.4021 0.2188 0.8735
O 0.3491 0.0946 0.8958
O 0.1454 0.2599 0.8808
O 0.0917 0.1986 0.9452
O 0.1225 0.1012 0.8368
O 0.1531 0.0787 0.9499
O 0.2233 0.4194 0.8040
O 0.0965 0.2869 0.7512
O 0.0940 0.4833 0.7975
O 0.0438 0.3333 0.8521
O 0.1318 0.3738 0.9470
O 0.2601 0.3165 0.9304
O 0.1857 0.4381 0.8725
O 0.3957 0.4145 0.9264
O 0.0718 0.4950 0.9824
O 0.1671 0.6929 0.0425
O 0.3341 0.5386 0.0249
O 0.2447 0.6376 0.2416
O 0.4187 0.5083 0.2221
O 0.2082 0.5703 0.1343
O 0.4600 0.6373 0.1870
O 0.4649 0.8379 0.0137
O 0.2599 0.7887 0.0617
O 0.4227 0.6154 0.0633
O 0.3540 0.7256 0.0276
O 0.3149 0.8370 0.1174
O 0.3444 0.7214 0.2025
O 0.4637 0.9430 0.0687
O 0.3630 0.9786 0.1129
O 0.4769 0.8149 0.1576
O 0.0317 0.7099 0.0666
O 0.0044 0.5704 0.1268
O 0.4021 0.7188 0.1235
O 0.3491 0.5946 0.1458
O 0.1454 0.7599 0.1308
O 0.0917 0.6986 0.1952
O 0.1225 0.6012 0.0868
O 0.1531 0.5787 0.1999
O 0.2233 0.9194 0.0540
O 0.0965 0.7869 0.0012
O 0.0940 0.9833 0.0475
O 0.0438 0.8333 0.1021
O 0.1318 0.8738 0.1970
O 0.2601 0.8165 0.1804
O 0.1857 0.9381 0.1225
O 0.3957 0.9145 0.1764
O 0.0718 0.9950 0.2324
O 0.1671 0.6929 0.2925
O 0.3341 0.5386 0.2749
O 0.2447 0.6376 0.4916
O 0.4187 0.5083 0.4721
O 0.2082 0.5703 0.3843
O 0.4600 0.6373 0.4370
O 0.4649 0.8379 0.2637
O 0.2599 0.7887 0.3117
O 0.4227 0.6154 0.3133
O 0.3540 0.7256 0.2776
O 0.3149 0.8370 0.3674
O 0.3444 0.7214 0.4525
O 0.4637 0.9430 0.3187
O 0.3630 0.9786 0.3629
O 0.4769 0.8149 0.4076
O 0.0317 0.7099 0.3166
O 0.0044 0.5704 0.3768
O 0.4021 0.7188 0.3735
O 0.3491 0.5946 0.3958
O 0.1454 0.7599 0.3808
O 0.0917 0.6986 0.4452
O 0.1225 0.6012 0.3368
O 0.1531 0.5787 0.4499
O 0.2233 0.9194 0.3040
O 0.0965 0.7869 0.2512
O 0.0940 0.9833 0.2975
O 0.0438 0.8333 0.3521
O 0.1318 0.8738 0.4470
O 0.2601 0.8165 0.4304
O 0.1857 0.9381 0.3725
O 0.3957 0.9145 0.4264
O 0.0718 0.9950 0.4824
O 0.1671 0.6929 0.5425
O 0.3341 0.5386 0.5249
O 0.2447 0.6376 0.7416
O 0.4187 0.5083 0.7221
O 0.2082 0.5703 0.6343
O 0.4600 0.6373 0.6870
O 0.4649 0.8379 0.5137
O 0.2599 0.7887 0.5617
O 0.4227 0.6154 0.5633
O 0.3540 0.7256 0.5276
O 0.3149 0.8370 0.6174
O 0.3444 0.7214 0.7025
O 0.4637 0.9430 0.5687
O 0.3630 0.9786 0.6129
O 0.4769 0.8149 0.6576
O 0.0317 0.7099 0.5666
O 0.0044 0.5704 0.6268
O 0.4021 0.7188 0.6235
O 0.3491 0.5946 0.6458
O 0.1454 0.7599 0.6308
O 0.0917 0.6986 0.6952
O 0.1225 0.6012 0.5868
O 0.1531 0.5787 0.6999
O 0.2233 0.9194 0.5540
O 0.0965 0.7869 0.5012
O 0.0940 0.9833 0.5475
O 0.0438 0.8333 0.6021
O 0.1318 0.8738 0.6970
O 0.2601 0.8165 0.6804
O 0.1857 0.9381 0.6225
O 0.3957 0.9145 0.6764
O 0.0718 0.9950 0.7324
O 0.1671 0.6929 0.7925
O 0.3341 0.5386 0.7749
O 0.2447 0.6376 0.9916
O 0.4187 0.5083 0.9721
O 0.2082 0.5703 0.8843
O 0.4600 0.6373 0.9370
O 0.4649 0.8379 0.7637
O 0.2599 0.7887 0.8117
O 0.4227 0.6154 0.8133
O 0.3540 0.7256 0.7776
O 0.3149 0.8370 0.8674
O 0.3444 0.7214 0.9525
O 0.4637 0.9430 0.8187
O 0.3630 0.9786 0.8629
O 0.4769 0.8149 0.9076
O 0.0317 0.7099 0.8166
O 0.0044 0.5704 0.8768
O 0.4021 0.7188 0.8735
O 0.3491 0.5946 0.8958
O 0.1454 0.7599 0.8808
O 0.0917 0.6986 0.9452
O 0.1225 0.6012 0.8368
O 0.1531 0.5787 0.9499
O 0.2233 0.9194 0.8040
O 0.0965 0.7869 0.7512
O 0.0940 0.9833 0.7975
O 0.0438 0.8333 0.8521
O 0.1318 0.8738 0.9470
O 0.2601 0.8165 0.9304
O 0.1857 0.9381 0.8725
O 0.3957 0.9145 0.9264
O 0.0718 0.9950 0.9824
O 0.6671 0.1929 0.0425
O 0.8341 0.0386 0.0249
O 0.7447 0.1376 0.2416
O 0.9187 0.0083 0.2221
O 0.7082 0.0703 0.1343
O 0.9600 0.1373 0.1870
O 0.9649 0.3379 0.0137
O 0.7599 0.2887 0.0617
O 0.9227 0.1154 0.0633
O 0.8540 0.2256 0.0276
O 0.8149 0.3370 0.1174
O 0.8444 0.2214 0.2025
O 0.9637 0.4430 0.0687
O 0.8630 0.4786 0.1129
O 0.9769 0.3149 0.1576
O 0.5317 0.2099 0.0666
O 0.5044 0.0704 0.1268
O 0.9021 0.2188 0.1235
O 0.8491 0.0946 0.1458
O 0.6454 0.2599 0.1308
O 0.5917 0.1986 0.1952
O 0.6225 0.1012 0.0868
O 0.6531 0.0787 0.1999
O 0.7233 0.4194 0.0540
O 0.5965 0.2869 0.0012
O 0.5940 0.4833 0.0475
O 0.5438 0.3333 0.1021
O 0.6318 0.3738 0.1970
O 0.7601 0.3165 0.1804
O 0.6857 0.4381 0.1225
O 0.8957 0.4145 0.1764
O 0.5718 0.4950 0.2324
O 0.6671 0.1929 0.2925
O 0.8341 0.0386 0.2749
O 0.7447 0.1376 0.4916
O 0.9187 0.0083 0.4721
O 0.7082 0.0703 0.3843
O 0.9600 0.1373 0.4370
O 0.9649 0.3379 0.2637
O 0.7599 0.2887 0.3117
O 0.9227 0.1154 0.3133
O 0.8540 0.2256 0.2776
O 0.8149 0.3370 0.3674
O 0.8444 0.2214 0.4525
O 0.9637 0.4430 0.3187
O 0.8630 0.4786 0.3629
O 0.9769 0.3149 0.4076
O 0.5317 0.2099 0.3166
O 0.5044 0.0704 0.3768
O 0.9021 0.2188 0.3735
O 0.8491 0.0946 0.3958
O 0.6454 0.2599 0.3808
O 0.5917 0.1986 0.4452
O 0.6225 0.1012 0.3368
O 0.6531 0.0787 0.4499
O 0.7233 0.4194 0.3040
O 0.5965 0.2869 0.2512
O 0.5940 0.4833 0.2975
O 0.5438 0.3333 0.3521
O 0.6318 0.3738 0.4470
O 0.7601 0.3165 0.4304
O 0.6857 0.4381 0.3725
O 0.8957 0.4145 0.4264
O 0.5718 0.4950 0.4824
O 0.6671 0.1929 0.5425
O 0.8341 0.0386 0.5249
O 0.7447 0.1376 0.7416
O 0.9187 0.0083 0.7221
O 0.7082 0.0703 0.6343
O 0.9600 0.1373 0.6870
O 0.9649 0.3379 0.5137
O 0.7599 0.2887 0.5617
O 0.9227 0.1154 0.5633
O 0.8540 0.2256 0.5276
O 0.8149 0.3370 0.6174
O 0.8444 0.2214 0.7025
O 0.9637 0.4430 0.5687
O 0.8630 0.4786 0.6129
O 0.9769 0.3149 0.6576
O 0.5317 0.2099 0.5666
O 0.5044 0.0704 0.6268
O 0.9021 0.2188 0.6235
O 0.8491 0.0946 0.6458
O 0.6454 0.2599 0.6308
O 0.5917 0.1986 0.6952
O 0.6225 0.1012 0.5868
O 0.6531 0.0787 0.6999
O 0.7233 0.4194 0.5540
O 0.5965 0.2869 0.5012
O 0.5940 0.4833 0.5475
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H 0.9133 0.9716 0.7046
H 0.8220 0.9527 0.6164
H 0.9550 0.8541 0.6685
H 0.5573 0.6737 0.5782
H 0.5588 0.7296 0.5484
H 0.5492 0.5932 0.6235
H 0.9366 0.7452 0.6358
H 0.9233 0.7024 0.6026
H 0.7992 0.5925 0.6439
H 0.8628 0.6433 0.6405
H 0.6234 0.8005 0.6237
H 0.6827 0.7756 0.6442
H 0.6109 0.7239 0.6746
H 0.6136 0.6514 0.6934
H 0.5044 0.6586 0.6937
H 0.6603 0.5878 0.6032
H 0.6154 0.5625 0.5700
H 0.6210 0.5513 0.7137
H 0.6876 0.5982 0.7176
H 0.6739 0.9279 0.5475
H 0.7369 0.8709 0.5526
H 0.5149 0.8313 0.5151
H 0.6334 0.7680 0.5150
H 0.5846 0.9941 0.5239
H 0.5476 0.9689 0.5559
H 0.5080 0.8244 0.6192
H 0.5470 0.7869 0.5932
H 0.6364 0.8498 0.7190
H 0.6776 0.8740 0.6879
H 0.7906 0.7788 0.6895
H 0.7802 0.8308 0.6587
H 0.5871 0.7570 0.7321
H 0.6513 0.9029 0.6271
H 0.7034 0.9286 0.5985
H 0.8520 0.8982 0.6841
H 0.8858 0.9304 0.6524
H 0.5074 0.8021 0.6766
H 0.5917 0.9556 0.7165
H 0.5246 0.9947 0.7302
H 0.6871 0.6680 0.7732
H 0.6575 0.6613 0.8118
H 0.9703 0.5902 0.8629
H 0.8031 0.5043 0.7843
H 0.8615 0.5177 0.7566
H 0.7730 0.6001 0.9971
H 0.7751 0.6635 0.9757
H 0.9269 0.5524 0.9620
H 0.7125 0.5216 0.8803
H 0.6861 0.5771 0.9069
H 0.8520 0.5243 0.8727
H 0.9689 0.6095 0.9155
H 0.9541 0.8669 0.7828
H 0.7970 0.7702 0.7980
H 0.7207 0.7570 0.8076
H 0.8987 0.5811 0.7985
H 0.9676 0.6245 0.8042
H 0.8748 0.6897 0.7941
H 0.8885 0.7631 0.7737
H 0.8621 0.8244 0.8629
H 0.7906 0.8078 0.8508
H 0.8805 0.6996 0.9397
H 0.8626 0.7275 0.9753
H 0.9903 0.9059 0.8290
H 0.9387 0.9617 0.8377
H 0.9133 0.9716 0.9546
H 0.8220 0.9527 0.8664
H 0.9550 0.8541 0.9185
H 0.5573 0.6737 0.8282
H 0.5588 0.7296 0.7984
H 0.5492 0.5932 0.8735
H 0.9366 0.7452 0.8858
H 0.9233 0.7024 0.8526
H 0.7992 0.5925 0.8939
H 0.8628 0.6433 0.8905
H 0.6234 0.8005 0.8737
H 0.6827 0.7756 0.8942
H 0.6109 0.7239 0.9246
H 0.6136 0.6514 0.9434
H 0.5044 0.6586 0.9437
H 0.6603 0.5878 0.8532
H 0.6154 0.5625 0.8200
H 0.6210 0.5513 0.9637
H 0.6876 0.5982 0.9676
H 0.6739 0.9279 0.7975
H 0.7369 0.8709 0.8026
H 0.5149 0.8313 0.7651
H 0.6334 0.7680 0.7650
H 0.5846 0.9941 0.7739
H 0.5476 0.9689 0.8059
H 0.5080 0.8244 0.8692
H 0.5470 0.7869 0.8432
H 0.6364 0.8498 0.9690
H 0.6776 0.8740 0.9379
H 0.7906 0.7788 0.9395
H 0.7802 0.8308 0.9087
H 0.5871 0.7570 0.9821
H 0.6513 0.9029 0.8771
H 0.7034 0.9286 0.8485
H 0.8520 0.8982 0.9341
H 0.8858 0.9304 0.9024
H 0.5074 0.8021 0.9266
H 0.5917 0.9556 0.9665
H 0.5246 0.9947 0.9802
EOF
$ECHO " running the calculation with 512 H2O molecules...\c"
if test "0$1" -ge 512 ; then
$FPMD_COMMAND < h2o-512.in > h2o-512.out
check_failure $?
$ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
$ECHO
$ECHO "$EXAMPLE_DIR : done"
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