#!/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 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 O 0.8491 0.0946 0.7917 O 0.6454 0.2599 0.7617 O 0.5917 0.1986 0.8904 O 0.6225 0.1012 0.6737 O 0.6531 0.0787 0.8997 O 0.7233 0.4194 0.6080 O 0.5965 0.2869 0.5024 O 0.5940 0.4833 0.5950 O 0.5438 0.3333 0.7042 O 0.6318 0.3738 0.8940 O 0.7601 0.3165 0.8607 O 0.6857 0.4381 0.7450 O 0.8957 0.4145 0.8527 O 0.5718 0.4950 0.9648 O 0.6671 0.6929 0.0851 O 0.8341 0.5386 0.0498 O 0.7447 0.6376 0.4832 O 0.9187 0.5083 0.4442 O 0.7082 0.5703 0.2687 O 0.9600 0.6373 0.3740 O 0.9649 0.8379 0.0273 O 0.7599 0.7887 0.1235 O 0.9227 0.6154 0.1265 O 0.8540 0.7256 0.0551 O 0.8149 0.8370 0.2349 O 0.8444 0.7214 0.4050 O 0.9637 0.9430 0.1374 O 0.8630 0.9786 0.2257 O 0.9769 0.8149 0.3152 O 0.5317 0.7099 0.1333 O 0.5044 0.5704 0.2536 O 0.9021 0.7188 0.2471 O 0.8491 0.5946 0.2917 O 0.6454 0.7599 0.2617 O 0.5917 0.6986 0.3904 O 0.6225 0.6012 0.1737 O 0.6531 0.5787 0.3997 O 0.7233 0.9194 0.1080 O 0.5965 0.7869 0.0024 O 0.5940 0.9833 0.0950 O 0.5438 0.8333 0.2042 O 0.6318 0.8738 0.3940 O 0.7601 0.8165 0.3607 O 0.6857 0.9381 0.2450 O 0.8957 0.9145 0.3527 O 0.5718 0.9950 0.4648 O 0.6671 0.6929 0.5851 O 0.8341 0.5386 0.5498 O 0.7447 0.6376 0.9832 O 0.9187 0.5083 0.9442 O 0.7082 0.5703 0.7687 O 0.9600 0.6373 0.8740 O 0.9649 0.8379 0.5273 O 0.7599 0.7887 0.6235 O 0.9227 0.6154 0.6265 O 0.8540 0.7256 0.5551 O 0.8149 0.8370 0.7349 O 0.8444 0.7214 0.9050 O 0.9637 0.9430 0.6374 O 0.8630 0.9786 0.7257 O 0.9769 0.8149 0.8152 O 0.5317 0.7099 0.6333 O 0.5044 0.5704 0.7536 O 0.9021 0.7188 0.7471 O 0.8491 0.5946 0.7917 O 0.6454 0.7599 0.7617 O 0.5917 0.6986 0.8904 O 0.6225 0.6012 0.6737 O 0.6531 0.5787 0.8997 O 0.7233 0.9194 0.6080 O 0.5965 0.7869 0.5024 O 0.5940 0.9833 0.5950 O 0.5438 0.8333 0.7042 O 0.6318 0.8738 0.8940 O 0.7601 0.8165 0.8607 O 0.6857 0.9381 0.7450 O 0.8957 0.9145 0.8527 O 0.5718 0.9950 0.9648 H 0.1871 0.1680 0.0464 H 0.1575 0.1613 0.1236 H 0.4703 0.0902 0.2258 H 0.3031 0.0043 0.0686 H 0.3615 0.0177 0.0132 H 0.2730 0.1001 0.4942 H 0.2751 0.1635 0.4515 H 0.4269 0.0524 0.4240 H 0.2125 0.0216 0.2605 H 0.1861 0.0771 0.3137 H 0.3520 0.0243 0.2455 H 0.4689 0.1095 0.3310 H 0.4541 0.3669 0.0657 H 0.2970 0.2702 0.0959 H 0.2207 0.2570 0.1152 H 0.3987 0.0811 0.0969 H 0.4676 0.1245 0.1085 H 0.3748 0.1897 0.0882 H 0.3885 0.2631 0.0474 H 0.3621 0.3244 0.2257 H 0.2906 0.3078 0.2016 H 0.3805 0.1996 0.3793 H 0.3626 0.2275 0.4506 H 0.4903 0.4059 0.1579 H 0.4387 0.4617 0.1754 H 0.4133 0.4716 0.4093 H 0.3220 0.4527 0.2329 H 0.4550 0.3541 0.3370 H 0.0573 0.1737 0.1565 H 0.0588 0.2296 0.0968 H 0.0492 0.0932 0.2470 H 0.4366 0.2452 0.2716 H 0.4233 0.2024 0.2052 H 0.2992 0.0925 0.2879 H 0.3628 0.1433 0.2809 H 0.1234 0.3005 0.2474 H 0.1827 0.2756 0.2883 H 0.1109 0.2239 0.3492 H 0.1136 0.1514 0.3868 H 0.0044 0.1586 0.3875 H 0.1603 0.0878 0.2063 H 0.1154 0.0625 0.1400 H 0.1210 0.0513 0.4275 H 0.1876 0.0982 0.4351 H 0.1739 0.4279 0.0950 H 0.2369 0.3709 0.1051 H 0.0149 0.3313 0.0302 H 0.1334 0.2680 0.0300 H 0.0846 0.4941 0.0479 H 0.0476 0.4689 0.1119 H 0.0080 0.3244 0.2384 H 0.0470 0.2869 0.1865 H 0.1364 0.3498 0.4381 H 0.1776 0.3740 0.3759 H 0.2906 0.2788 0.3790 H 0.2802 0.3308 0.3175 H 0.0871 0.2570 0.4642 H 0.1513 0.4029 0.2542 H 0.2034 0.4286 0.1970 H 0.3520 0.3982 0.3683 H 0.3858 0.4304 0.3049 H 0.0074 0.3021 0.3532 H 0.0917 0.4556 0.4331 H 0.0246 0.4947 0.4603 H 0.1871 0.1680 0.5464 H 0.1575 0.1613 0.6236 H 0.4703 0.0902 0.7258 H 0.3031 0.0043 0.5686 H 0.3615 0.0177 0.5132 H 0.2730 0.1001 0.9942 H 0.2751 0.1635 0.9515 H 0.4269 0.0524 0.9240 H 0.2125 0.0216 0.7605 H 0.1861 0.0771 0.8137 H 0.3520 0.0243 0.7455 H 0.4689 0.1095 0.8310 H 0.4541 0.3669 0.5657 H 0.2970 0.2702 0.5959 H 0.2207 0.2570 0.6152 H 0.3987 0.0811 0.5969 H 0.4676 0.1245 0.6085 H 0.3748 0.1897 0.5882 H 0.3885 0.2631 0.5474 H 0.3621 0.3244 0.7257 H 0.2906 0.3078 0.7016 H 0.3805 0.1996 0.8793 H 0.3626 0.2275 0.9506 H 0.4903 0.4059 0.6579 H 0.4387 0.4617 0.6754 H 0.4133 0.4716 0.9093 H 0.3220 0.4527 0.7329 H 0.4550 0.3541 0.8370 H 0.0573 0.1737 0.6565 H 0.0588 0.2296 0.5968 H 0.0492 0.0932 0.7470 H 0.4366 0.2452 0.7716 H 0.4233 0.2024 0.7052 H 0.2992 0.0925 0.7879 H 0.3628 0.1433 0.7809 H 0.1234 0.3005 0.7474 H 0.1827 0.2756 0.7883 H 0.1109 0.2239 0.8492 H 0.1136 0.1514 0.8868 H 0.0044 0.1586 0.8875 H 0.1603 0.0878 0.7063 H 0.1154 0.0625 0.6400 H 0.1210 0.0513 0.9275 H 0.1876 0.0982 0.9351 H 0.1739 0.4279 0.5950 H 0.2369 0.3709 0.6051 H 0.0149 0.3313 0.5302 H 0.1334 0.2680 0.5300 H 0.0846 0.4941 0.5479 H 0.0476 0.4689 0.6119 H 0.0080 0.3244 0.7384 H 0.0470 0.2869 0.6865 H 0.1364 0.3498 0.9381 H 0.1776 0.3740 0.8759 H 0.2906 0.2788 0.8790 H 0.2802 0.3308 0.8175 H 0.0871 0.2570 0.9642 H 0.1513 0.4029 0.7542 H 0.2034 0.4286 0.6970 H 0.3520 0.3982 0.8683 H 0.3858 0.4304 0.8049 H 0.0074 0.3021 0.8532 H 0.0917 0.4556 0.9331 H 0.0246 0.4947 0.9603 H 0.1871 0.6680 0.0464 H 0.1575 0.6613 0.1236 H 0.4703 0.5902 0.2258 H 0.3031 0.5043 0.0686 H 0.3615 0.5177 0.0132 H 0.2730 0.6001 0.4942 H 0.2751 0.6635 0.4515 H 0.4269 0.5524 0.4240 H 0.2125 0.5216 0.2605 H 0.1861 0.5771 0.3137 H 0.3520 0.5243 0.2455 H 0.4689 0.6095 0.3310 H 0.4541 0.8669 0.0657 H 0.2970 0.7702 0.0959 H 0.2207 0.7570 0.1152 H 0.3987 0.5811 0.0969 H 0.4676 0.6245 0.1085 H 0.3748 0.6897 0.0882 H 0.3885 0.7631 0.0474 H 0.3621 0.8244 0.2257 H 0.2906 0.8078 0.2016 H 0.3805 0.6996 0.3793 H 0.3626 0.7275 0.4506 H 0.4903 0.9059 0.1579 H 0.4387 0.9617 0.1754 H 0.4133 0.9716 0.4093 H 0.3220 0.9527 0.2329 H 0.4550 0.8541 0.3370 H 0.0573 0.6737 0.1565 H 0.0588 0.7296 0.0968 H 0.0492 0.5932 0.2470 H 0.4366 0.7452 0.2716 H 0.4233 0.7024 0.2052 H 0.2992 0.5925 0.2879 H 0.3628 0.6433 0.2809 H 0.1234 0.8005 0.2474 H 0.1827 0.7756 0.2883 H 0.1109 0.7239 0.3492 H 0.1136 0.6514 0.3868 H 0.0044 0.6586 0.3875 H 0.1603 0.5878 0.2063 H 0.1154 0.5625 0.1400 H 0.1210 0.5513 0.4275 H 0.1876 0.5982 0.4351 H 0.1739 0.9279 0.0950 H 0.2369 0.8709 0.1051 H 0.0149 0.8313 0.0302 H 0.1334 0.7680 0.0300 H 0.0846 0.9941 0.0479 H 0.0476 0.9689 0.1119 H 0.0080 0.8244 0.2384 H 0.0470 0.7869 0.1865 H 0.1364 0.8498 0.4381 H 0.1776 0.8740 0.3759 H 0.2906 0.7788 0.3790 H 0.2802 0.8308 0.3175 H 0.0871 0.7570 0.4642 H 0.1513 0.9029 0.2542 H 0.2034 0.9286 0.1970 H 0.3520 0.8982 0.3683 H 0.3858 0.9304 0.3049 H 0.0074 0.8021 0.3532 H 0.0917 0.9556 0.4331 H 0.0246 0.9947 0.4603 H 0.1871 0.6680 0.5464 H 0.1575 0.6613 0.6236 H 0.4703 0.5902 0.7258 H 0.3031 0.5043 0.5686 H 0.3615 0.5177 0.5132 H 0.2730 0.6001 0.9942 H 0.2751 0.6635 0.9515 H 0.4269 0.5524 0.9240 H 0.2125 0.5216 0.7605 H 0.1861 0.5771 0.8137 H 0.3520 0.5243 0.7455 H 0.4689 0.6095 0.8310 H 0.4541 0.8669 0.5657 H 0.2970 0.7702 0.5959 H 0.2207 0.7570 0.6152 H 0.3987 0.5811 0.5969 H 0.4676 0.6245 0.6085 H 0.3748 0.6897 0.5882 H 0.3885 0.7631 0.5474 H 0.3621 0.8244 0.7257 H 0.2906 0.8078 0.7016 H 0.3805 0.6996 0.8793 H 0.3626 0.7275 0.9506 H 0.4903 0.9059 0.6579 H 0.4387 0.9617 0.6754 H 0.4133 0.9716 0.9093 H 0.3220 0.9527 0.7329 H 0.4550 0.8541 0.8370 H 0.0573 0.6737 0.6565 H 0.0588 0.7296 0.5968 H 0.0492 0.5932 0.7470 H 0.4366 0.7452 0.7716 H 0.4233 0.7024 0.7052 H 0.2992 0.5925 0.7879 H 0.3628 0.6433 0.7809 H 0.1234 0.8005 0.7474 H 0.1827 0.7756 0.7883 H 0.1109 0.7239 0.8492 H 0.1136 0.6514 0.8868 H 0.0044 0.6586 0.8875 H 0.1603 0.5878 0.7063 H 0.1154 0.5625 0.6400 H 0.1210 0.5513 0.9275 H 0.1876 0.5982 0.9351 H 0.1739 0.9279 0.5950 H 0.2369 0.8709 0.6051 H 0.0149 0.8313 0.5302 H 0.1334 0.7680 0.5300 H 0.0846 0.9941 0.5479 H 0.0476 0.9689 0.6119 H 0.0080 0.8244 0.7384 H 0.0470 0.7869 0.6865 H 0.1364 0.8498 0.9381 H 0.1776 0.8740 0.8759 H 0.2906 0.7788 0.8790 H 0.2802 0.8308 0.8175 H 0.0871 0.7570 0.9642 H 0.1513 0.9029 0.7542 H 0.2034 0.9286 0.6970 H 0.3520 0.8982 0.8683 H 0.3858 0.9304 0.8049 H 0.0074 0.8021 0.8532 H 0.0917 0.9556 0.9331 H 0.0246 0.9947 0.9603 H 0.6871 0.1680 0.0464 H 0.6575 0.1613 0.1236 H 0.9703 0.0902 0.2258 H 0.8031 0.0043 0.0686 H 0.8615 0.0177 0.0132 H 0.7730 0.1001 0.4942 H 0.7751 0.1635 0.4515 H 0.9269 0.0524 0.4240 H 0.7125 0.0216 0.2605 H 0.6861 0.0771 0.3137 H 0.8520 0.0243 0.2455 H 0.9689 0.1095 0.3310 H 0.9541 0.3669 0.0657 H 0.7970 0.2702 0.0959 H 0.7207 0.2570 0.1152 H 0.8987 0.0811 0.0969 H 0.9676 0.1245 0.1085 H 0.8748 0.1897 0.0882 H 0.8885 0.2631 0.0474 H 0.8621 0.3244 0.2257 H 0.7906 0.3078 0.2016 H 0.8805 0.1996 0.3793 H 0.8626 0.2275 0.4506 H 0.9903 0.4059 0.1579 H 0.9387 0.4617 0.1754 H 0.9133 0.4716 0.4093 H 0.8220 0.4527 0.2329 H 0.9550 0.3541 0.3370 H 0.5573 0.1737 0.1565 H 0.5588 0.2296 0.0968 H 0.5492 0.0932 0.2470 H 0.9366 0.2452 0.2716 H 0.9233 0.2024 0.2052 H 0.7992 0.0925 0.2879 H 0.8628 0.1433 0.2809 H 0.6234 0.3005 0.2474 H 0.6827 0.2756 0.2883 H 0.6109 0.2239 0.3492 H 0.6136 0.1514 0.3868 H 0.5044 0.1586 0.3875 H 0.6603 0.0878 0.2063 H 0.6154 0.0625 0.1400 H 0.6210 0.0513 0.4275 H 0.6876 0.0982 0.4351 H 0.6739 0.4279 0.0950 H 0.7369 0.3709 0.1051 H 0.5149 0.3313 0.0302 H 0.6334 0.2680 0.0300 H 0.5846 0.4941 0.0479 H 0.5476 0.4689 0.1119 H 0.5080 0.3244 0.2384 H 0.5470 0.2869 0.1865 H 0.6364 0.3498 0.4381 H 0.6776 0.3740 0.3759 H 0.7906 0.2788 0.3790 H 0.7802 0.3308 0.3175 H 0.5871 0.2570 0.4642 H 0.6513 0.4029 0.2542 H 0.7034 0.4286 0.1970 H 0.8520 0.3982 0.3683 H 0.8858 0.4304 0.3049 H 0.5074 0.3021 0.3532 H 0.5917 0.4556 0.4331 H 0.5246 0.4947 0.4603 H 0.6871 0.1680 0.5464 H 0.6575 0.1613 0.6236 H 0.9703 0.0902 0.7258 H 0.8031 0.0043 0.5686 H 0.8615 0.0177 0.5132 H 0.7730 0.1001 0.9942 H 0.7751 0.1635 0.9515 H 0.9269 0.0524 0.9240 H 0.7125 0.0216 0.7605 H 0.6861 0.0771 0.8137 H 0.8520 0.0243 0.7455 H 0.9689 0.1095 0.8310 H 0.9541 0.3669 0.5657 H 0.7970 0.2702 0.5959 H 0.7207 0.2570 0.6152 H 0.8987 0.0811 0.5969 H 0.9676 0.1245 0.6085 H 0.8748 0.1897 0.5882 H 0.8885 0.2631 0.5474 H 0.8621 0.3244 0.7257 H 0.7906 0.3078 0.7016 H 0.8805 0.1996 0.8793 H 0.8626 0.2275 0.9506 H 0.9903 0.4059 0.6579 H 0.9387 0.4617 0.6754 H 0.9133 0.4716 0.9093 H 0.8220 0.4527 0.7329 H 0.9550 0.3541 0.8370 H 0.5573 0.1737 0.6565 H 0.5588 0.2296 0.5968 H 0.5492 0.0932 0.7470 H 0.9366 0.2452 0.7716 H 0.9233 0.2024 0.7052 H 0.7992 0.0925 0.7879 H 0.8628 0.1433 0.7809 H 0.6234 0.3005 0.7474 H 0.6827 0.2756 0.7883 H 0.6109 0.2239 0.8492 H 0.6136 0.1514 0.8868 H 0.5044 0.1586 0.8875 H 0.6603 0.0878 0.7063 H 0.6154 0.0625 0.6400 H 0.6210 0.0513 0.9275 H 0.6876 0.0982 0.9351 H 0.6739 0.4279 0.5950 H 0.7369 0.3709 0.6051 H 0.5149 0.3313 0.5302 H 0.6334 0.2680 0.5300 H 0.5846 0.4941 0.5479 H 0.5476 0.4689 0.6119 H 0.5080 0.3244 0.7384 H 0.5470 0.2869 0.6865 H 0.6364 0.3498 0.9381 H 0.6776 0.3740 0.8759 H 0.7906 0.2788 0.8790 H 0.7802 0.3308 0.8175 H 0.5871 0.2570 0.9642 H 0.6513 0.4029 0.7542 H 0.7034 0.4286 0.6970 H 0.8520 0.3982 0.8683 H 0.8858 0.4304 0.8049 H 0.5074 0.3021 0.8532 H 0.5917 0.4556 0.9331 H 0.5246 0.4947 0.9603 H 0.6871 0.6680 0.0464 H 0.6575 0.6613 0.1236 H 0.9703 0.5902 0.2258 H 0.8031 0.5043 0.0686 H 0.8615 0.5177 0.0132 H 0.7730 0.6001 0.4942 H 0.7751 0.6635 0.4515 H 0.9269 0.5524 0.4240 H 0.7125 0.5216 0.2605 H 0.6861 0.5771 0.3137 H 0.8520 0.5243 0.2455 H 0.9689 0.6095 0.3310 H 0.9541 0.8669 0.0657 H 0.7970 0.7702 0.0959 H 0.7207 0.7570 0.1152 H 0.8987 0.5811 0.0969 H 0.9676 0.6245 0.1085 H 0.8748 0.6897 0.0882 H 0.8885 0.7631 0.0474 H 0.8621 0.8244 0.2257 H 0.7906 0.8078 0.2016 H 0.8805 0.6996 0.3793 H 0.8626 0.7275 0.4506 H 0.9903 0.9059 0.1579 H 0.9387 0.9617 0.1754 H 0.9133 0.9716 0.4093 H 0.8220 0.9527 0.2329 H 0.9550 0.8541 0.3370 H 0.5573 0.6737 0.1565 H 0.5588 0.7296 0.0968 H 0.5492 0.5932 0.2470 H 0.9366 0.7452 0.2716 H 0.9233 0.7024 0.2052 H 0.7992 0.5925 0.2879 H 0.8628 0.6433 0.2809 H 0.6234 0.8005 0.2474 H 0.6827 0.7756 0.2883 H 0.6109 0.7239 0.3492 H 0.6136 0.6514 0.3868 H 0.5044 0.6586 0.3875 H 0.6603 0.5878 0.2063 H 0.6154 0.5625 0.1400 H 0.6210 0.5513 0.4275 H 0.6876 0.5982 0.4351 H 0.6739 0.9279 0.0950 H 0.7369 0.8709 0.1051 H 0.5149 0.8313 0.0302 H 0.6334 0.7680 0.0300 H 0.5846 0.9941 0.0479 H 0.5476 0.9689 0.1119 H 0.5080 0.8244 0.2384 H 0.5470 0.7869 0.1865 H 0.6364 0.8498 0.4381 H 0.6776 0.8740 0.3759 H 0.7906 0.7788 0.3790 H 0.7802 0.8308 0.3175 H 0.5871 0.7570 0.4642 H 0.6513 0.9029 0.2542 H 0.7034 0.9286 0.1970 H 0.8520 0.8982 0.3683 H 0.8858 0.9304 0.3049 H 0.5074 0.8021 0.3532 H 0.5917 0.9556 0.4331 H 0.5246 0.9947 0.4603 H 0.6871 0.6680 0.5464 H 0.6575 0.6613 0.6236 H 0.9703 0.5902 0.7258 H 0.8031 0.5043 0.5686 H 0.8615 0.5177 0.5132 H 0.7730 0.6001 0.9942 H 0.7751 0.6635 0.9515 H 0.9269 0.5524 0.9240 H 0.7125 0.5216 0.7605 H 0.6861 0.5771 0.8137 H 0.8520 0.5243 0.7455 H 0.9689 0.6095 0.8310 H 0.9541 0.8669 0.5657 H 0.7970 0.7702 0.5959 H 0.7207 0.7570 0.6152 H 0.8987 0.5811 0.5969 H 0.9676 0.6245 0.6085 H 0.8748 0.6897 0.5882 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 H 0.2751 0.1635 0.6343 H 0.4269 0.0524 0.6160 H 0.2125 0.0216 0.5070 H 0.1861 0.0771 0.5425 H 0.3520 0.0243 0.4969 H 0.4689 0.1095 0.5540 H 0.4541 0.3669 0.3771 H 0.2970 0.2702 0.3973 H 0.2207 0.2570 0.4101 H 0.3987 0.0811 0.3979 H 0.4676 0.1245 0.4056 H 0.3748 0.1897 0.3921 H 0.3885 0.2631 0.3649 H 0.3621 0.3244 0.4838 H 0.2906 0.3078 0.4677 H 0.3805 0.1996 0.5862 H 0.3626 0.2275 0.6337 H 0.4903 0.4059 0.4386 H 0.4387 0.4617 0.4502 H 0.4133 0.4716 0.6061 H 0.3220 0.4527 0.4886 H 0.4550 0.3541 0.5579 H 0.0573 0.1737 0.4376 H 0.0588 0.2296 0.3978 H 0.0492 0.0932 0.4980 H 0.4366 0.2452 0.5144 H 0.4233 0.2024 0.4701 H 0.2992 0.0925 0.5252 H 0.3628 0.1433 0.5206 H 0.1234 0.3005 0.4982 H 0.1827 0.2756 0.5255 H 0.1109 0.2239 0.5661 H 0.1136 0.1514 0.5912 H 0.0044 0.1586 0.5916 H 0.1603 0.0878 0.4708 H 0.1154 0.0625 0.4266 H 0.1210 0.0513 0.6183 H 0.1876 0.0982 0.6234 H 0.1739 0.4279 0.3967 H 0.2369 0.3709 0.4034 H 0.0149 0.3313 0.3535 H 0.1334 0.2680 0.3533 H 0.0846 0.4941 0.3652 H 0.0476 0.4689 0.4079 H 0.0080 0.3244 0.4922 H 0.0470 0.2869 0.4576 H 0.1364 0.3498 0.6254 H 0.1776 0.3740 0.5839 H 0.2906 0.2788 0.5859 H 0.2802 0.3308 0.5449 H 0.0871 0.2570 0.6428 H 0.1513 0.4029 0.5028 H 0.2034 0.4286 0.4646 H 0.3520 0.3982 0.5788 H 0.3858 0.4304 0.5365 H 0.0074 0.3021 0.5688 H 0.0917 0.4556 0.6220 H 0.0246 0.4947 0.6402 H 0.1871 0.1680 0.6977 H 0.1575 0.1613 0.7491 H 0.4703 0.0902 0.8172 H 0.3031 0.0043 0.7124 H 0.3615 0.0177 0.6755 H 0.2730 0.1001 0.9962 H 0.2751 0.1635 0.9677 H 0.4269 0.0524 0.9494 H 0.2125 0.0216 0.8404 H 0.1861 0.0771 0.8759 H 0.3520 0.0243 0.8303 H 0.4689 0.1095 0.8874 H 0.4541 0.3669 0.7105 H 0.2970 0.2702 0.7307 H 0.2207 0.2570 0.7435 H 0.3987 0.0811 0.7313 H 0.4676 0.1245 0.7390 H 0.3748 0.1897 0.7255 H 0.3885 0.2631 0.6983 H 0.3621 0.3244 0.8172 H 0.2906 0.3078 0.8011 H 0.3805 0.1996 0.9196 H 0.3626 0.2275 0.9671 H 0.4903 0.4059 0.7720 H 0.4387 0.4617 0.7836 H 0.4133 0.4716 0.9395 H 0.3220 0.4527 0.8220 H 0.4550 0.3541 0.8913 H 0.0573 0.1737 0.7710 H 0.0588 0.2296 0.7312 H 0.0492 0.0932 0.8314 H 0.4366 0.2452 0.8478 H 0.4233 0.2024 0.8035 H 0.2992 0.0925 0.8586 H 0.3628 0.1433 0.8540 H 0.1234 0.3005 0.8316 H 0.1827 0.2756 0.8589 H 0.1109 0.2239 0.8995 H 0.1136 0.1514 0.9246 H 0.0044 0.1586 0.9250 H 0.1603 0.0878 0.8042 H 0.1154 0.0625 0.7600 H 0.1210 0.0513 0.9517 H 0.1876 0.0982 0.9568 H 0.1739 0.4279 0.7301 H 0.2369 0.3709 0.7368 H 0.0149 0.3313 0.6869 H 0.1334 0.2680 0.6867 H 0.0846 0.4941 0.6986 H 0.0476 0.4689 0.7413 H 0.0080 0.3244 0.8256 H 0.0470 0.2869 0.7910 H 0.1364 0.3498 0.9588 H 0.1776 0.3740 0.9173 H 0.2906 0.2788 0.9193 H 0.2802 0.3308 0.8783 H 0.0871 0.2570 0.9762 H 0.1513 0.4029 0.8362 H 0.2034 0.4286 0.7980 H 0.3520 0.3982 0.9122 H 0.3858 0.4304 0.8699 H 0.0074 0.3021 0.9022 H 0.0917 0.4556 0.9554 H 0.0246 0.4947 0.9736 H 0.1871 0.6680 0.0310 H 0.1575 0.6613 0.0824 H 0.4703 0.5902 0.1505 H 0.3031 0.5043 0.0457 H 0.3615 0.5177 0.0088 H 0.2730 0.6001 0.3295 H 0.2751 0.6635 0.3010 H 0.4269 0.5524 0.2827 H 0.2125 0.5216 0.1737 H 0.1861 0.5771 0.2092 H 0.3520 0.5243 0.1636 H 0.4689 0.6095 0.2207 H 0.4541 0.8669 0.0438 H 0.2970 0.7702 0.0640 H 0.2207 0.7570 0.0768 H 0.3987 0.5811 0.0646 H 0.4676 0.6245 0.0723 H 0.3748 0.6897 0.0588 H 0.3885 0.7631 0.0316 H 0.3621 0.8244 0.1505 H 0.2906 0.8078 0.1344 H 0.3805 0.6996 0.2529 H 0.3626 0.7275 0.3004 H 0.4903 0.9059 0.1053 H 0.4387 0.9617 0.1169 H 0.4133 0.9716 0.2728 H 0.3220 0.9527 0.1553 H 0.4550 0.8541 0.2246 H 0.0573 0.6737 0.1043 H 0.0588 0.7296 0.0645 H 0.0492 0.5932 0.1647 H 0.4366 0.7452 0.1811 H 0.4233 0.7024 0.1368 H 0.2992 0.5925 0.1919 H 0.3628 0.6433 0.1873 H 0.1234 0.8005 0.1649 H 0.1827 0.7756 0.1922 H 0.1109 0.7239 0.2328 H 0.1136 0.6514 0.2579 H 0.0044 0.6586 0.2583 H 0.1603 0.5878 0.1375 H 0.1154 0.5625 0.0933 H 0.1210 0.5513 0.2850 H 0.1876 0.5982 0.2901 H 0.1739 0.9279 0.0634 H 0.2369 0.8709 0.0701 H 0.0149 0.8313 0.0202 H 0.1334 0.7680 0.0200 H 0.0846 0.9941 0.0319 H 0.0476 0.9689 0.0746 H 0.0080 0.8244 0.1589 H 0.0470 0.7869 0.1243 H 0.1364 0.8498 0.2921 H 0.1776 0.8740 0.2506 H 0.2906 0.7788 0.2526 H 0.2802 0.8308 0.2116 H 0.0871 0.7570 0.3095 H 0.1513 0.9029 0.1695 H 0.2034 0.9286 0.1313 H 0.3520 0.8982 0.2455 H 0.3858 0.9304 0.2032 H 0.0074 0.8021 0.2355 H 0.0917 0.9556 0.2887 H 0.0246 0.9947 0.3069 H 0.1871 0.6680 0.3643 H 0.1575 0.6613 0.4157 H 0.4703 0.5902 0.4838 H 0.3031 0.5043 0.3790 H 0.3615 0.5177 0.3421 H 0.2730 0.6001 0.6628 H 0.2751 0.6635 0.6343 H 0.4269 0.5524 0.6160 H 0.2125 0.5216 0.5070 H 0.1861 0.5771 0.5425 H 0.3520 0.5243 0.4969 H 0.4689 0.6095 0.5540 H 0.4541 0.8669 0.3771 H 0.2970 0.7702 0.3973 H 0.2207 0.7570 0.4101 H 0.3987 0.5811 0.3979 H 0.4676 0.6245 0.4056 H 0.3748 0.6897 0.3921 H 0.3885 0.7631 0.3649 H 0.3621 0.8244 0.4838 H 0.2906 0.8078 0.4677 H 0.3805 0.6996 0.5862 H 0.3626 0.7275 0.6337 H 0.4903 0.9059 0.4386 H 0.4387 0.9617 0.4502 H 0.4133 0.9716 0.6061 H 0.3220 0.9527 0.4886 H 0.4550 0.8541 0.5579 H 0.0573 0.6737 0.4376 H 0.0588 0.7296 0.3978 H 0.0492 0.5932 0.4980 H 0.4366 0.7452 0.5144 H 0.4233 0.7024 0.4701 H 0.2992 0.5925 0.5252 H 0.3628 0.6433 0.5206 H 0.1234 0.8005 0.4982 H 0.1827 0.7756 0.5255 H 0.1109 0.7239 0.5661 H 0.1136 0.6514 0.5912 H 0.0044 0.6586 0.5916 H 0.1603 0.5878 0.4708 H 0.1154 0.5625 0.4266 H 0.1210 0.5513 0.6183 H 0.1876 0.5982 0.6234 H 0.1739 0.9279 0.3967 H 0.2369 0.8709 0.4034 H 0.0149 0.8313 0.3535 H 0.1334 0.7680 0.3533 H 0.0846 0.9941 0.3652 H 0.0476 0.9689 0.4079 H 0.0080 0.8244 0.4922 H 0.0470 0.7869 0.4576 H 0.1364 0.8498 0.6254 H 0.1776 0.8740 0.5839 H 0.2906 0.7788 0.5859 H 0.2802 0.8308 0.5449 H 0.0871 0.7570 0.6428 H 0.1513 0.9029 0.5028 H 0.2034 0.9286 0.4646 H 0.3520 0.8982 0.5788 H 0.3858 0.9304 0.5365 H 0.0074 0.8021 0.5688 H 0.0917 0.9556 0.6220 H 0.0246 0.9947 0.6402 H 0.1871 0.6680 0.6977 H 0.1575 0.6613 0.7491 H 0.4703 0.5902 0.8172 H 0.3031 0.5043 0.7124 H 0.3615 0.5177 0.6755 H 0.2730 0.6001 0.9962 H 0.2751 0.6635 0.9677 H 0.4269 0.5524 0.9494 H 0.2125 0.5216 0.8404 H 0.1861 0.5771 0.8759 H 0.3520 0.5243 0.8303 H 0.4689 0.6095 0.8874 H 0.4541 0.8669 0.7105 H 0.2970 0.7702 0.7307 H 0.2207 0.7570 0.7435 H 0.3987 0.5811 0.7313 H 0.4676 0.6245 0.7390 H 0.3748 0.6897 0.7255 H 0.3885 0.7631 0.6983 H 0.3621 0.8244 0.8172 H 0.2906 0.8078 0.8011 H 0.3805 0.6996 0.9196 H 0.3626 0.7275 0.9671 H 0.4903 0.9059 0.7720 H 0.4387 0.9617 0.7836 H 0.4133 0.9716 0.9395 H 0.3220 0.9527 0.8220 H 0.4550 0.8541 0.8913 H 0.0573 0.6737 0.7710 H 0.0588 0.7296 0.7312 H 0.0492 0.5932 0.8314 H 0.4366 0.7452 0.8478 H 0.4233 0.7024 0.8035 H 0.2992 0.5925 0.8586 H 0.3628 0.6433 0.8540 H 0.1234 0.8005 0.8316 H 0.1827 0.7756 0.8589 H 0.1109 0.7239 0.8995 H 0.1136 0.6514 0.9246 H 0.0044 0.6586 0.9250 H 0.1603 0.5878 0.8042 H 0.1154 0.5625 0.7600 H 0.1210 0.5513 0.9517 H 0.1876 0.5982 0.9568 H 0.1739 0.9279 0.7301 H 0.2369 0.8709 0.7368 H 0.0149 0.8313 0.6869 H 0.1334 0.7680 0.6867 H 0.0846 0.9941 0.6986 H 0.0476 0.9689 0.7413 H 0.0080 0.8244 0.8256 H 0.0470 0.7869 0.7910 H 0.1364 0.8498 0.9588 H 0.1776 0.8740 0.9173 H 0.2906 0.7788 0.9193 H 0.2802 0.8308 0.8783 H 0.0871 0.7570 0.9762 H 0.1513 0.9029 0.8362 H 0.2034 0.9286 0.7980 H 0.3520 0.8982 0.9122 H 0.3858 0.9304 0.8699 H 0.0074 0.8021 0.9022 H 0.0917 0.9556 0.9554 H 0.0246 0.9947 0.9736 H 0.6871 0.1680 0.0310 H 0.6575 0.1613 0.0824 H 0.9703 0.0902 0.1505 H 0.8031 0.0043 0.0457 H 0.8615 0.0177 0.0088 H 0.7730 0.1001 0.3295 H 0.7751 0.1635 0.3010 H 0.9269 0.0524 0.2827 H 0.7125 0.0216 0.1737 H 0.6861 0.0771 0.2092 H 0.8520 0.0243 0.1636 H 0.9689 0.1095 0.2207 H 0.9541 0.3669 0.0438 H 0.7970 0.2702 0.0640 H 0.7207 0.2570 0.0768 H 0.8987 0.0811 0.0646 H 0.9676 0.1245 0.0723 H 0.8748 0.1897 0.0588 H 0.8885 0.2631 0.0316 H 0.8621 0.3244 0.1505 H 0.7906 0.3078 0.1344 H 0.8805 0.1996 0.2529 H 0.8626 0.2275 0.3004 H 0.9903 0.4059 0.1053 H 0.9387 0.4617 0.1169 H 0.9133 0.4716 0.2728 H 0.8220 0.4527 0.1553 H 0.9550 0.3541 0.2246 H 0.5573 0.1737 0.1043 H 0.5588 0.2296 0.0645 H 0.5492 0.0932 0.1647 H 0.9366 0.2452 0.1811 H 0.9233 0.2024 0.1368 H 0.7992 0.0925 0.1919 H 0.8628 0.1433 0.1873 H 0.6234 0.3005 0.1649 H 0.6827 0.2756 0.1922 H 0.6109 0.2239 0.2328 H 0.6136 0.1514 0.2579 H 0.5044 0.1586 0.2583 H 0.6603 0.0878 0.1375 H 0.6154 0.0625 0.0933 H 0.6210 0.0513 0.2850 H 0.6876 0.0982 0.2901 H 0.6739 0.4279 0.0634 H 0.7369 0.3709 0.0701 H 0.5149 0.3313 0.0202 H 0.6334 0.2680 0.0200 H 0.5846 0.4941 0.0319 H 0.5476 0.4689 0.0746 H 0.5080 0.3244 0.1589 H 0.5470 0.2869 0.1243 H 0.6364 0.3498 0.2921 H 0.6776 0.3740 0.2506 H 0.7906 0.2788 0.2526 H 0.7802 0.3308 0.2116 H 0.5871 0.2570 0.3095 H 0.6513 0.4029 0.1695 H 0.7034 0.4286 0.1313 H 0.8520 0.3982 0.2455 H 0.8858 0.4304 0.2032 H 0.5074 0.3021 0.2355 H 0.5917 0.4556 0.2887 H 0.5246 0.4947 0.3069 H 0.6871 0.1680 0.3643 H 0.6575 0.1613 0.4157 H 0.9703 0.0902 0.4838 H 0.8031 0.0043 0.3790 H 0.8615 0.0177 0.3421 H 0.7730 0.1001 0.6628 H 0.7751 0.1635 0.6343 H 0.9269 0.0524 0.6160 H 0.7125 0.0216 0.5070 H 0.6861 0.0771 0.5425 H 0.8520 0.0243 0.4969 H 0.9689 0.1095 0.5540 H 0.9541 0.3669 0.3771 H 0.7970 0.2702 0.3973 H 0.7207 0.2570 0.4101 H 0.8987 0.0811 0.3979 H 0.9676 0.1245 0.4056 H 0.8748 0.1897 0.3921 H 0.8885 0.2631 0.3649 H 0.8621 0.3244 0.4838 H 0.7906 0.3078 0.4677 H 0.8805 0.1996 0.5862 H 0.8626 0.2275 0.6337 H 0.9903 0.4059 0.4386 H 0.9387 0.4617 0.4502 H 0.9133 0.4716 0.6061 H 0.8220 0.4527 0.4886 H 0.9550 0.3541 0.5579 H 0.5573 0.1737 0.4376 H 0.5588 0.2296 0.3978 H 0.5492 0.0932 0.4980 H 0.9366 0.2452 0.5144 H 0.9233 0.2024 0.4701 H 0.7992 0.0925 0.5252 H 0.8628 0.1433 0.5206 H 0.6234 0.3005 0.4982 H 0.6827 0.2756 0.5255 H 0.6109 0.2239 0.5661 H 0.6136 0.1514 0.5912 H 0.5044 0.1586 0.5916 H 0.6603 0.0878 0.4708 H 0.6154 0.0625 0.4266 H 0.6210 0.0513 0.6183 H 0.6876 0.0982 0.6234 H 0.6739 0.4279 0.3967 H 0.7369 0.3709 0.4034 H 0.5149 0.3313 0.3535 H 0.6334 0.2680 0.3533 H 0.5846 0.4941 0.3652 H 0.5476 0.4689 0.4079 H 0.5080 0.3244 0.4922 H 0.5470 0.2869 0.4576 H 0.6364 0.3498 0.6254 H 0.6776 0.3740 0.5839 H 0.7906 0.2788 0.5859 H 0.7802 0.3308 0.5449 H 0.5871 0.2570 0.6428 H 0.6513 0.4029 0.5028 H 0.7034 0.4286 0.4646 H 0.8520 0.3982 0.5788 H 0.8858 0.4304 0.5365 H 0.5074 0.3021 0.5688 H 0.5917 0.4556 0.6220 H 0.5246 0.4947 0.6402 H 0.6871 0.1680 0.6977 H 0.6575 0.1613 0.7491 H 0.9703 0.0902 0.8172 H 0.8031 0.0043 0.7124 H 0.8615 0.0177 0.6755 H 0.7730 0.1001 0.9962 H 0.7751 0.1635 0.9677 H 0.9269 0.0524 0.9494 H 0.7125 0.0216 0.8404 H 0.6861 0.0771 0.8759 H 0.8520 0.0243 0.8303 H 0.9689 0.1095 0.8874 H 0.9541 0.3669 0.7105 H 0.7970 0.2702 0.7307 H 0.7207 0.2570 0.7435 H 0.8987 0.0811 0.7313 H 0.9676 0.1245 0.7390 H 0.8748 0.1897 0.7255 H 0.8885 0.2631 0.6983 H 0.8621 0.3244 0.8172 H 0.7906 0.3078 0.8011 H 0.8805 0.1996 0.9196 H 0.8626 0.2275 0.9671 H 0.9903 0.4059 0.7720 H 0.9387 0.4617 0.7836 H 0.9133 0.4716 0.9395 H 0.8220 0.4527 0.8220 H 0.9550 0.3541 0.8913 H 0.5573 0.1737 0.7710 H 0.5588 0.2296 0.7312 H 0.5492 0.0932 0.8314 H 0.9366 0.2452 0.8478 H 0.9233 0.2024 0.8035 H 0.7992 0.0925 0.8586 H 0.8628 0.1433 0.8540 H 0.6234 0.3005 0.8316 H 0.6827 0.2756 0.8589 H 0.6109 0.2239 0.8995 H 0.6136 0.1514 0.9246 H 0.5044 0.1586 0.9250 H 0.6603 0.0878 0.8042 H 0.6154 0.0625 0.7600 H 0.6210 0.0513 0.9517 H 0.6876 0.0982 0.9568 H 0.6739 0.4279 0.7301 H 0.7369 0.3709 0.7368 H 0.5149 0.3313 0.6869 H 0.6334 0.2680 0.6867 H 0.5846 0.4941 0.6986 H 0.5476 0.4689 0.7413 H 0.5080 0.3244 0.8256 H 0.5470 0.2869 0.7910 H 0.6364 0.3498 0.9588 H 0.6776 0.3740 0.9173 H 0.7906 0.2788 0.9193 H 0.7802 0.3308 0.8783 H 0.5871 0.2570 0.9762 H 0.6513 0.4029 0.8362 H 0.7034 0.4286 0.7980 H 0.8520 0.3982 0.9122 H 0.8858 0.4304 0.8699 H 0.5074 0.3021 0.9022 H 0.5917 0.4556 0.9554 H 0.5246 0.4947 0.9736 H 0.6871 0.6680 0.0310 H 0.6575 0.6613 0.0824 H 0.9703 0.5902 0.1505 H 0.8031 0.5043 0.0457 H 0.8615 0.5177 0.0088 H 0.7730 0.6001 0.3295 H 0.7751 0.6635 0.3010 H 0.9269 0.5524 0.2827 H 0.7125 0.5216 0.1737 H 0.6861 0.5771 0.2092 H 0.8520 0.5243 0.1636 H 0.9689 0.6095 0.2207 H 0.9541 0.8669 0.0438 H 0.7970 0.7702 0.0640 H 0.7207 0.7570 0.0768 H 0.8987 0.5811 0.0646 H 0.9676 0.6245 0.0723 H 0.8748 0.6897 0.0588 H 0.8885 0.7631 0.0316 H 0.8621 0.8244 0.1505 H 0.7906 0.8078 0.1344 H 0.8805 0.6996 0.2529 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 O 0.5438 0.3333 0.6021 O 0.6318 0.3738 0.6970 O 0.7601 0.3165 0.6804 O 0.6857 0.4381 0.6225 O 0.8957 0.4145 0.6764 O 0.5718 0.4950 0.7324 O 0.6671 0.1929 0.7925 O 0.8341 0.0386 0.7749 O 0.7447 0.1376 0.9916 O 0.9187 0.0083 0.9721 O 0.7082 0.0703 0.8843 O 0.9600 0.1373 0.9370 O 0.9649 0.3379 0.7637 O 0.7599 0.2887 0.8117 O 0.9227 0.1154 0.8133 O 0.8540 0.2256 0.7776 O 0.8149 0.3370 0.8674 O 0.8444 0.2214 0.9525 O 0.9637 0.4430 0.8187 O 0.8630 0.4786 0.8629 O 0.9769 0.3149 0.9076 O 0.5317 0.2099 0.8166 O 0.5044 0.0704 0.8768 O 0.9021 0.2188 0.8735 O 0.8491 0.0946 0.8958 O 0.6454 0.2599 0.8808 O 0.5917 0.1986 0.9452 O 0.6225 0.1012 0.8368 O 0.6531 0.0787 0.9499 O 0.7233 0.4194 0.8040 O 0.5965 0.2869 0.7512 O 0.5940 0.4833 0.7975 O 0.5438 0.3333 0.8521 O 0.6318 0.3738 0.9470 O 0.7601 0.3165 0.9304 O 0.6857 0.4381 0.8725 O 0.8957 0.4145 0.9264 O 0.5718 0.4950 0.9824 O 0.6671 0.6929 0.0425 O 0.8341 0.5386 0.0249 O 0.7447 0.6376 0.2416 O 0.9187 0.5083 0.2221 O 0.7082 0.5703 0.1343 O 0.9600 0.6373 0.1870 O 0.9649 0.8379 0.0137 O 0.7599 0.7887 0.0617 O 0.9227 0.6154 0.0633 O 0.8540 0.7256 0.0276 O 0.8149 0.8370 0.1174 O 0.8444 0.7214 0.2025 O 0.9637 0.9430 0.0687 O 0.8630 0.9786 0.1129 O 0.9769 0.8149 0.1576 O 0.5317 0.7099 0.0666 O 0.5044 0.5704 0.1268 O 0.9021 0.7188 0.1235 O 0.8491 0.5946 0.1458 O 0.6454 0.7599 0.1308 O 0.5917 0.6986 0.1952 O 0.6225 0.6012 0.0868 O 0.6531 0.5787 0.1999 O 0.7233 0.9194 0.0540 O 0.5965 0.7869 0.0012 O 0.5940 0.9833 0.0475 O 0.5438 0.8333 0.1021 O 0.6318 0.8738 0.1970 O 0.7601 0.8165 0.1804 O 0.6857 0.9381 0.1225 O 0.8957 0.9145 0.1764 O 0.5718 0.9950 0.2324 O 0.6671 0.6929 0.2925 O 0.8341 0.5386 0.2749 O 0.7447 0.6376 0.4916 O 0.9187 0.5083 0.4721 O 0.7082 0.5703 0.3843 O 0.9600 0.6373 0.4370 O 0.9649 0.8379 0.2637 O 0.7599 0.7887 0.3117 O 0.9227 0.6154 0.3133 O 0.8540 0.7256 0.2776 O 0.8149 0.8370 0.3674 O 0.8444 0.7214 0.4525 O 0.9637 0.9430 0.3187 O 0.8630 0.9786 0.3629 O 0.9769 0.8149 0.4076 O 0.5317 0.7099 0.3166 O 0.5044 0.5704 0.3768 O 0.9021 0.7188 0.3735 O 0.8491 0.5946 0.3958 O 0.6454 0.7599 0.3808 O 0.5917 0.6986 0.4452 O 0.6225 0.6012 0.3368 O 0.6531 0.5787 0.4499 O 0.7233 0.9194 0.3040 O 0.5965 0.7869 0.2512 O 0.5940 0.9833 0.2975 O 0.5438 0.8333 0.3521 O 0.6318 0.8738 0.4470 O 0.7601 0.8165 0.4304 O 0.6857 0.9381 0.3725 O 0.8957 0.9145 0.4264 O 0.5718 0.9950 0.4824 O 0.6671 0.6929 0.5425 O 0.8341 0.5386 0.5249 O 0.7447 0.6376 0.7416 O 0.9187 0.5083 0.7221 O 0.7082 0.5703 0.6343 O 0.9600 0.6373 0.6870 O 0.9649 0.8379 0.5137 O 0.7599 0.7887 0.5617 O 0.9227 0.6154 0.5633 O 0.8540 0.7256 0.5276 O 0.8149 0.8370 0.6174 O 0.8444 0.7214 0.7025 O 0.9637 0.9430 0.5687 O 0.8630 0.9786 0.6129 O 0.9769 0.8149 0.6576 O 0.5317 0.7099 0.5666 O 0.5044 0.5704 0.6268 O 0.9021 0.7188 0.6235 O 0.8491 0.5946 0.6458 O 0.6454 0.7599 0.6308 O 0.5917 0.6986 0.6952 O 0.6225 0.6012 0.5868 O 0.6531 0.5787 0.6999 O 0.7233 0.9194 0.5540 O 0.5965 0.7869 0.5012 O 0.5940 0.9833 0.5475 O 0.5438 0.8333 0.6021 O 0.6318 0.8738 0.6970 O 0.7601 0.8165 0.6804 O 0.6857 0.9381 0.6225 O 0.8957 0.9145 0.6764 O 0.5718 0.9950 0.7324 O 0.6671 0.6929 0.7925 O 0.8341 0.5386 0.7749 O 0.7447 0.6376 0.9916 O 0.9187 0.5083 0.9721 O 0.7082 0.5703 0.8843 O 0.9600 0.6373 0.9370 O 0.9649 0.8379 0.7637 O 0.7599 0.7887 0.8117 O 0.9227 0.6154 0.8133 O 0.8540 0.7256 0.7776 O 0.8149 0.8370 0.8674 O 0.8444 0.7214 0.9525 O 0.9637 0.9430 0.8187 O 0.8630 0.9786 0.8629 O 0.9769 0.8149 0.9076 O 0.5317 0.7099 0.8166 O 0.5044 0.5704 0.8768 O 0.9021 0.7188 0.8735 O 0.8491 0.5946 0.8958 O 0.6454 0.7599 0.8808 O 0.5917 0.6986 0.9452 O 0.6225 0.6012 0.8368 O 0.6531 0.5787 0.9499 O 0.7233 0.9194 0.8040 O 0.5965 0.7869 0.7512 O 0.5940 0.9833 0.7975 O 0.5438 0.8333 0.8521 O 0.6318 0.8738 0.9470 O 0.7601 0.8165 0.9304 O 0.6857 0.9381 0.8725 O 0.8957 0.9145 0.9264 O 0.5718 0.9950 0.9824 H 0.1871 0.1680 0.0232 H 0.1575 0.1613 0.0618 H 0.4703 0.0902 0.1129 H 0.3031 0.0043 0.0343 H 0.3615 0.0177 0.0066 H 0.2730 0.1001 0.2471 H 0.2751 0.1635 0.2257 H 0.4269 0.0524 0.2120 H 0.2125 0.0216 0.1303 H 0.1861 0.0771 0.1569 H 0.3520 0.0243 0.1227 H 0.4689 0.1095 0.1655 H 0.4541 0.3669 0.0328 H 0.2970 0.2702 0.0480 H 0.2207 0.2570 0.0576 H 0.3987 0.0811 0.0485 H 0.4676 0.1245 0.0542 H 0.3748 0.1897 0.0441 H 0.3885 0.2631 0.0237 H 0.3621 0.3244 0.1129 H 0.2906 0.3078 0.1008 H 0.3805 0.1996 0.1897 H 0.3626 0.2275 0.2253 H 0.4903 0.4059 0.0790 H 0.4387 0.4617 0.0877 H 0.4133 0.4716 0.2046 H 0.3220 0.4527 0.1164 H 0.4550 0.3541 0.1685 H 0.0573 0.1737 0.0782 H 0.0588 0.2296 0.0484 H 0.0492 0.0932 0.1235 H 0.4366 0.2452 0.1358 H 0.4233 0.2024 0.1026 H 0.2992 0.0925 0.1439 H 0.3628 0.1433 0.1405 H 0.1234 0.3005 0.1237 H 0.1827 0.2756 0.1442 H 0.1109 0.2239 0.1746 H 0.1136 0.1514 0.1934 H 0.0044 0.1586 0.1937 H 0.1603 0.0878 0.1032 H 0.1154 0.0625 0.0700 H 0.1210 0.0513 0.2137 H 0.1876 0.0982 0.2176 H 0.1739 0.4279 0.0475 H 0.2369 0.3709 0.0526 H 0.0149 0.3313 0.0151 H 0.1334 0.2680 0.0150 H 0.0846 0.4941 0.0239 H 0.0476 0.4689 0.0559 H 0.0080 0.3244 0.1192 H 0.0470 0.2869 0.0932 H 0.1364 0.3498 0.2190 H 0.1776 0.3740 0.1879 H 0.2906 0.2788 0.1895 H 0.2802 0.3308 0.1587 H 0.0871 0.2570 0.2321 H 0.1513 0.4029 0.1271 H 0.2034 0.4286 0.0985 H 0.3520 0.3982 0.1841 H 0.3858 0.4304 0.1524 H 0.0074 0.3021 0.1766 H 0.0917 0.4556 0.2165 H 0.0246 0.4947 0.2302 H 0.1871 0.1680 0.2732 H 0.1575 0.1613 0.3118 H 0.4703 0.0902 0.3629 H 0.3031 0.0043 0.2843 H 0.3615 0.0177 0.2566 H 0.2730 0.1001 0.4971 H 0.2751 0.1635 0.4757 H 0.4269 0.0524 0.4620 H 0.2125 0.0216 0.3803 H 0.1861 0.0771 0.4069 H 0.3520 0.0243 0.3727 H 0.4689 0.1095 0.4155 H 0.4541 0.3669 0.2828 H 0.2970 0.2702 0.2980 H 0.2207 0.2570 0.3076 H 0.3987 0.0811 0.2985 H 0.4676 0.1245 0.3042 H 0.3748 0.1897 0.2941 H 0.3885 0.2631 0.2737 H 0.3621 0.3244 0.3629 H 0.2906 0.3078 0.3508 H 0.3805 0.1996 0.4397 H 0.3626 0.2275 0.4753 H 0.4903 0.4059 0.3290 H 0.4387 0.4617 0.3377 H 0.4133 0.4716 0.4546 H 0.3220 0.4527 0.3664 H 0.4550 0.3541 0.4185 H 0.0573 0.1737 0.3282 H 0.0588 0.2296 0.2984 H 0.0492 0.0932 0.3735 H 0.4366 0.2452 0.3858 H 0.4233 0.2024 0.3526 H 0.2992 0.0925 0.3939 H 0.3628 0.1433 0.3905 H 0.1234 0.3005 0.3737 H 0.1827 0.2756 0.3942 H 0.1109 0.2239 0.4246 H 0.1136 0.1514 0.4434 H 0.0044 0.1586 0.4437 H 0.1603 0.0878 0.3532 H 0.1154 0.0625 0.3200 H 0.1210 0.0513 0.4637 H 0.1876 0.0982 0.4676 H 0.1739 0.4279 0.2975 H 0.2369 0.3709 0.3026 H 0.0149 0.3313 0.2651 H 0.1334 0.2680 0.2650 H 0.0846 0.4941 0.2739 H 0.0476 0.4689 0.3059 H 0.0080 0.3244 0.3692 H 0.0470 0.2869 0.3432 H 0.1364 0.3498 0.4690 H 0.1776 0.3740 0.4379 H 0.2906 0.2788 0.4395 H 0.2802 0.3308 0.4087 H 0.0871 0.2570 0.4821 H 0.1513 0.4029 0.3771 H 0.2034 0.4286 0.3485 H 0.3520 0.3982 0.4341 H 0.3858 0.4304 0.4024 H 0.0074 0.3021 0.4266 H 0.0917 0.4556 0.4665 H 0.0246 0.4947 0.4802 H 0.1871 0.1680 0.5232 H 0.1575 0.1613 0.5618 H 0.4703 0.0902 0.6129 H 0.3031 0.0043 0.5343 H 0.3615 0.0177 0.5066 H 0.2730 0.1001 0.7471 H 0.2751 0.1635 0.7257 H 0.4269 0.0524 0.7120 H 0.2125 0.0216 0.6303 H 0.1861 0.0771 0.6569 H 0.3520 0.0243 0.6227 H 0.4689 0.1095 0.6655 H 0.4541 0.3669 0.5328 H 0.2970 0.2702 0.5480 H 0.2207 0.2570 0.5576 H 0.3987 0.0811 0.5485 H 0.4676 0.1245 0.5542 H 0.3748 0.1897 0.5441 H 0.3885 0.2631 0.5237 H 0.3621 0.3244 0.6129 H 0.2906 0.3078 0.6008 H 0.3805 0.1996 0.6897 H 0.3626 0.2275 0.7253 H 0.4903 0.4059 0.5790 H 0.4387 0.4617 0.5877 H 0.4133 0.4716 0.7046 H 0.3220 0.4527 0.6164 H 0.4550 0.3541 0.6685 H 0.0573 0.1737 0.5782 H 0.0588 0.2296 0.5484 H 0.0492 0.0932 0.6235 H 0.4366 0.2452 0.6358 H 0.4233 0.2024 0.6026 H 0.2992 0.0925 0.6439 H 0.3628 0.1433 0.6405 H 0.1234 0.3005 0.6237 H 0.1827 0.2756 0.6442 H 0.1109 0.2239 0.6746 H 0.1136 0.1514 0.6934 H 0.0044 0.1586 0.6937 H 0.1603 0.0878 0.6032 H 0.1154 0.0625 0.5700 H 0.1210 0.0513 0.7137 H 0.1876 0.0982 0.7176 H 0.1739 0.4279 0.5475 H 0.2369 0.3709 0.5526 H 0.0149 0.3313 0.5151 H 0.1334 0.2680 0.5150 H 0.0846 0.4941 0.5239 H 0.0476 0.4689 0.5559 H 0.0080 0.3244 0.6192 H 0.0470 0.2869 0.5932 H 0.1364 0.3498 0.7190 H 0.1776 0.3740 0.6879 H 0.2906 0.2788 0.6895 H 0.2802 0.3308 0.6587 H 0.0871 0.2570 0.7321 H 0.1513 0.4029 0.6271 H 0.2034 0.4286 0.5985 H 0.3520 0.3982 0.6841 H 0.3858 0.4304 0.6524 H 0.0074 0.3021 0.6766 H 0.0917 0.4556 0.7165 H 0.0246 0.4947 0.7302 H 0.1871 0.1680 0.7732 H 0.1575 0.1613 0.8118 H 0.4703 0.0902 0.8629 H 0.3031 0.0043 0.7843 H 0.3615 0.0177 0.7566 H 0.2730 0.1001 0.9971 H 0.2751 0.1635 0.9757 H 0.4269 0.0524 0.9620 H 0.2125 0.0216 0.8803 H 0.1861 0.0771 0.9069 H 0.3520 0.0243 0.8727 H 0.4689 0.1095 0.9155 H 0.4541 0.3669 0.7828 H 0.2970 0.2702 0.7980 H 0.2207 0.2570 0.8076 H 0.3987 0.0811 0.7985 H 0.4676 0.1245 0.8042 H 0.3748 0.1897 0.7941 H 0.3885 0.2631 0.7737 H 0.3621 0.3244 0.8629 H 0.2906 0.3078 0.8508 H 0.3805 0.1996 0.9397 H 0.3626 0.2275 0.9753 H 0.4903 0.4059 0.8290 H 0.4387 0.4617 0.8377 H 0.4133 0.4716 0.9546 H 0.3220 0.4527 0.8664 H 0.4550 0.3541 0.9185 H 0.0573 0.1737 0.8282 H 0.0588 0.2296 0.7984 H 0.0492 0.0932 0.8735 H 0.4366 0.2452 0.8858 H 0.4233 0.2024 0.8526 H 0.2992 0.0925 0.8939 H 0.3628 0.1433 0.8905 H 0.1234 0.3005 0.8737 H 0.1827 0.2756 0.8942 H 0.1109 0.2239 0.9246 H 0.1136 0.1514 0.9434 H 0.0044 0.1586 0.9437 H 0.1603 0.0878 0.8532 H 0.1154 0.0625 0.8200 H 0.1210 0.0513 0.9637 H 0.1876 0.0982 0.9676 H 0.1739 0.4279 0.7975 H 0.2369 0.3709 0.8026 H 0.0149 0.3313 0.7651 H 0.1334 0.2680 0.7650 H 0.0846 0.4941 0.7739 H 0.0476 0.4689 0.8059 H 0.0080 0.3244 0.8692 H 0.0470 0.2869 0.8432 H 0.1364 0.3498 0.9690 H 0.1776 0.3740 0.9379 H 0.2906 0.2788 0.9395 H 0.2802 0.3308 0.9087 H 0.0871 0.2570 0.9821 H 0.1513 0.4029 0.8771 H 0.2034 0.4286 0.8485 H 0.3520 0.3982 0.9341 H 0.3858 0.4304 0.9024 H 0.0074 0.3021 0.9266 H 0.0917 0.4556 0.9665 H 0.0246 0.4947 0.9802 H 0.1871 0.6680 0.0232 H 0.1575 0.6613 0.0618 H 0.4703 0.5902 0.1129 H 0.3031 0.5043 0.0343 H 0.3615 0.5177 0.0066 H 0.2730 0.6001 0.2471 H 0.2751 0.6635 0.2257 H 0.4269 0.5524 0.2120 H 0.2125 0.5216 0.1303 H 0.1861 0.5771 0.1569 H 0.3520 0.5243 0.1227 H 0.4689 0.6095 0.1655 H 0.4541 0.8669 0.0328 H 0.2970 0.7702 0.0480 H 0.2207 0.7570 0.0576 H 0.3987 0.5811 0.0485 H 0.4676 0.6245 0.0542 H 0.3748 0.6897 0.0441 H 0.3885 0.7631 0.0237 H 0.3621 0.8244 0.1129 H 0.2906 0.8078 0.1008 H 0.3805 0.6996 0.1897 H 0.3626 0.7275 0.2253 H 0.4903 0.9059 0.0790 H 0.4387 0.9617 0.0877 H 0.4133 0.9716 0.2046 H 0.3220 0.9527 0.1164 H 0.4550 0.8541 0.1685 H 0.0573 0.6737 0.0782 H 0.0588 0.7296 0.0484 H 0.0492 0.5932 0.1235 H 0.4366 0.7452 0.1358 H 0.4233 0.7024 0.1026 H 0.2992 0.5925 0.1439 H 0.3628 0.6433 0.1405 H 0.1234 0.8005 0.1237 H 0.1827 0.7756 0.1442 H 0.1109 0.7239 0.1746 H 0.1136 0.6514 0.1934 H 0.0044 0.6586 0.1937 H 0.1603 0.5878 0.1032 H 0.1154 0.5625 0.0700 H 0.1210 0.5513 0.2137 H 0.1876 0.5982 0.2176 H 0.1739 0.9279 0.0475 H 0.2369 0.8709 0.0526 H 0.0149 0.8313 0.0151 H 0.1334 0.7680 0.0150 H 0.0846 0.9941 0.0239 H 0.0476 0.9689 0.0559 H 0.0080 0.8244 0.1192 H 0.0470 0.7869 0.0932 H 0.1364 0.8498 0.2190 H 0.1776 0.8740 0.1879 H 0.2906 0.7788 0.1895 H 0.2802 0.8308 0.1587 H 0.0871 0.7570 0.2321 H 0.1513 0.9029 0.1271 H 0.2034 0.9286 0.0985 H 0.3520 0.8982 0.1841 H 0.3858 0.9304 0.1524 H 0.0074 0.8021 0.1766 H 0.0917 0.9556 0.2165 H 0.0246 0.9947 0.2302 H 0.1871 0.6680 0.2732 H 0.1575 0.6613 0.3118 H 0.4703 0.5902 0.3629 H 0.3031 0.5043 0.2843 H 0.3615 0.5177 0.2566 H 0.2730 0.6001 0.4971 H 0.2751 0.6635 0.4757 H 0.4269 0.5524 0.4620 H 0.2125 0.5216 0.3803 H 0.1861 0.5771 0.4069 H 0.3520 0.5243 0.3727 H 0.4689 0.6095 0.4155 H 0.4541 0.8669 0.2828 H 0.2970 0.7702 0.2980 H 0.2207 0.7570 0.3076 H 0.3987 0.5811 0.2985 H 0.4676 0.6245 0.3042 H 0.3748 0.6897 0.2941 H 0.3885 0.7631 0.2737 H 0.3621 0.8244 0.3629 H 0.2906 0.8078 0.3508 H 0.3805 0.6996 0.4397 H 0.3626 0.7275 0.4753 H 0.4903 0.9059 0.3290 H 0.4387 0.9617 0.3377 H 0.4133 0.9716 0.4546 H 0.3220 0.9527 0.3664 H 0.4550 0.8541 0.4185 H 0.0573 0.6737 0.3282 H 0.0588 0.7296 0.2984 H 0.0492 0.5932 0.3735 H 0.4366 0.7452 0.3858 H 0.4233 0.7024 0.3526 H 0.2992 0.5925 0.3939 H 0.3628 0.6433 0.3905 H 0.1234 0.8005 0.3737 H 0.1827 0.7756 0.3942 H 0.1109 0.7239 0.4246 H 0.1136 0.6514 0.4434 H 0.0044 0.6586 0.4437 H 0.1603 0.5878 0.3532 H 0.1154 0.5625 0.3200 H 0.1210 0.5513 0.4637 H 0.1876 0.5982 0.4676 H 0.1739 0.9279 0.2975 H 0.2369 0.8709 0.3026 H 0.0149 0.8313 0.2651 H 0.1334 0.7680 0.2650 H 0.0846 0.9941 0.2739 H 0.0476 0.9689 0.3059 H 0.0080 0.8244 0.3692 H 0.0470 0.7869 0.3432 H 0.1364 0.8498 0.4690 H 0.1776 0.8740 0.4379 H 0.2906 0.7788 0.4395 H 0.2802 0.8308 0.4087 H 0.0871 0.7570 0.4821 H 0.1513 0.9029 0.3771 H 0.2034 0.9286 0.3485 H 0.3520 0.8982 0.4341 H 0.3858 0.9304 0.4024 H 0.0074 0.8021 0.4266 H 0.0917 0.9556 0.4665 H 0.0246 0.9947 0.4802 H 0.1871 0.6680 0.5232 H 0.1575 0.6613 0.5618 H 0.4703 0.5902 0.6129 H 0.3031 0.5043 0.5343 H 0.3615 0.5177 0.5066 H 0.2730 0.6001 0.7471 H 0.2751 0.6635 0.7257 H 0.4269 0.5524 0.7120 H 0.2125 0.5216 0.6303 H 0.1861 0.5771 0.6569 H 0.3520 0.5243 0.6227 H 0.4689 0.6095 0.6655 H 0.4541 0.8669 0.5328 H 0.2970 0.7702 0.5480 H 0.2207 0.7570 0.5576 H 0.3987 0.5811 0.5485 H 0.4676 0.6245 0.5542 H 0.3748 0.6897 0.5441 H 0.3885 0.7631 0.5237 H 0.3621 0.8244 0.6129 H 0.2906 0.8078 0.6008 H 0.3805 0.6996 0.6897 H 0.3626 0.7275 0.7253 H 0.4903 0.9059 0.5790 H 0.4387 0.9617 0.5877 H 0.4133 0.9716 0.7046 H 0.3220 0.9527 0.6164 H 0.4550 0.8541 0.6685 H 0.0573 0.6737 0.5782 H 0.0588 0.7296 0.5484 H 0.0492 0.5932 0.6235 H 0.4366 0.7452 0.6358 H 0.4233 0.7024 0.6026 H 0.2992 0.5925 0.6439 H 0.3628 0.6433 0.6405 H 0.1234 0.8005 0.6237 H 0.1827 0.7756 0.6442 H 0.1109 0.7239 0.6746 H 0.1136 0.6514 0.6934 H 0.0044 0.6586 0.6937 H 0.1603 0.5878 0.6032 H 0.1154 0.5625 0.5700 H 0.1210 0.5513 0.7137 H 0.1876 0.5982 0.7176 H 0.1739 0.9279 0.5475 H 0.2369 0.8709 0.5526 H 0.0149 0.8313 0.5151 H 0.1334 0.7680 0.5150 H 0.0846 0.9941 0.5239 H 0.0476 0.9689 0.5559 H 0.0080 0.8244 0.6192 H 0.0470 0.7869 0.5932 H 0.1364 0.8498 0.7190 H 0.1776 0.8740 0.6879 H 0.2906 0.7788 0.6895 H 0.2802 0.8308 0.6587 H 0.0871 0.7570 0.7321 H 0.1513 0.9029 0.6271 H 0.2034 0.9286 0.5985 H 0.3520 0.8982 0.6841 H 0.3858 0.9304 0.6524 H 0.0074 0.8021 0.6766 H 0.0917 0.9556 0.7165 H 0.0246 0.9947 0.7302 H 0.1871 0.6680 0.7732 H 0.1575 0.6613 0.8118 H 0.4703 0.5902 0.8629 H 0.3031 0.5043 0.7843 H 0.3615 0.5177 0.7566 H 0.2730 0.6001 0.9971 H 0.2751 0.6635 0.9757 H 0.4269 0.5524 0.9620 H 0.2125 0.5216 0.8803 H 0.1861 0.5771 0.9069 H 0.3520 0.5243 0.8727 H 0.4689 0.6095 0.9155 H 0.4541 0.8669 0.7828 H 0.2970 0.7702 0.7980 H 0.2207 0.7570 0.8076 H 0.3987 0.5811 0.7985 H 0.4676 0.6245 0.8042 H 0.3748 0.6897 0.7941 H 0.3885 0.7631 0.7737 H 0.3621 0.8244 0.8629 H 0.2906 0.8078 0.8508 H 0.3805 0.6996 0.9397 H 0.3626 0.7275 0.9753 H 0.4903 0.9059 0.8290 H 0.4387 0.9617 0.8377 H 0.4133 0.9716 0.9546 H 0.3220 0.9527 0.8664 H 0.4550 0.8541 0.9185 H 0.0573 0.6737 0.8282 H 0.0588 0.7296 0.7984 H 0.0492 0.5932 0.8735 H 0.4366 0.7452 0.8858 H 0.4233 0.7024 0.8526 H 0.2992 0.5925 0.8939 H 0.3628 0.6433 0.8905 H 0.1234 0.8005 0.8737 H 0.1827 0.7756 0.8942 H 0.1109 0.7239 0.9246 H 0.1136 0.6514 0.9434 H 0.0044 0.6586 0.9437 H 0.1603 0.5878 0.8532 H 0.1154 0.5625 0.8200 H 0.1210 0.5513 0.9637 H 0.1876 0.5982 0.9676 H 0.1739 0.9279 0.7975 H 0.2369 0.8709 0.8026 H 0.0149 0.8313 0.7651 H 0.1334 0.7680 0.7650 H 0.0846 0.9941 0.7739 H 0.0476 0.9689 0.8059 H 0.0080 0.8244 0.8692 H 0.0470 0.7869 0.8432 H 0.1364 0.8498 0.9690 H 0.1776 0.8740 0.9379 H 0.2906 0.7788 0.9395 H 0.2802 0.8308 0.9087 H 0.0871 0.7570 0.9821 H 0.1513 0.9029 0.8771 H 0.2034 0.9286 0.8485 H 0.3520 0.8982 0.9341 H 0.3858 0.9304 0.9024 H 0.0074 0.8021 0.9266 H 0.0917 0.9556 0.9665 H 0.0246 0.9947 0.9802 H 0.6871 0.1680 0.0232 H 0.6575 0.1613 0.0618 H 0.9703 0.0902 0.1129 H 0.8031 0.0043 0.0343 H 0.8615 0.0177 0.0066 H 0.7730 0.1001 0.2471 H 0.7751 0.1635 0.2257 H 0.9269 0.0524 0.2120 H 0.7125 0.0216 0.1303 H 0.6861 0.0771 0.1569 H 0.8520 0.0243 0.1227 H 0.9689 0.1095 0.1655 H 0.9541 0.3669 0.0328 H 0.7970 0.2702 0.0480 H 0.7207 0.2570 0.0576 H 0.8987 0.0811 0.0485 H 0.9676 0.1245 0.0542 H 0.8748 0.1897 0.0441 H 0.8885 0.2631 0.0237 H 0.8621 0.3244 0.1129 H 0.7906 0.3078 0.1008 H 0.8805 0.1996 0.1897 H 0.8626 0.2275 0.2253 H 0.9903 0.4059 0.0790 H 0.9387 0.4617 0.0877 H 0.9133 0.4716 0.2046 H 0.8220 0.4527 0.1164 H 0.9550 0.3541 0.1685 H 0.5573 0.1737 0.0782 H 0.5588 0.2296 0.0484 H 0.5492 0.0932 0.1235 H 0.9366 0.2452 0.1358 H 0.9233 0.2024 0.1026 H 0.7992 0.0925 0.1439 H 0.8628 0.1433 0.1405 H 0.6234 0.3005 0.1237 H 0.6827 0.2756 0.1442 H 0.6109 0.2239 0.1746 H 0.6136 0.1514 0.1934 H 0.5044 0.1586 0.1937 H 0.6603 0.0878 0.1032 H 0.6154 0.0625 0.0700 H 0.6210 0.0513 0.2137 H 0.6876 0.0982 0.2176 H 0.6739 0.4279 0.0475 H 0.7369 0.3709 0.0526 H 0.5149 0.3313 0.0151 H 0.6334 0.2680 0.0150 H 0.5846 0.4941 0.0239 H 0.5476 0.4689 0.0559 H 0.5080 0.3244 0.1192 H 0.5470 0.2869 0.0932 H 0.6364 0.3498 0.2190 H 0.6776 0.3740 0.1879 H 0.7906 0.2788 0.1895 H 0.7802 0.3308 0.1587 H 0.5871 0.2570 0.2321 H 0.6513 0.4029 0.1271 H 0.7034 0.4286 0.0985 H 0.8520 0.3982 0.1841 H 0.8858 0.4304 0.1524 H 0.5074 0.3021 0.1766 H 0.5917 0.4556 0.2165 H 0.5246 0.4947 0.2302 H 0.6871 0.1680 0.2732 H 0.6575 0.1613 0.3118 H 0.9703 0.0902 0.3629 H 0.8031 0.0043 0.2843 H 0.8615 0.0177 0.2566 H 0.7730 0.1001 0.4971 H 0.7751 0.1635 0.4757 H 0.9269 0.0524 0.4620 H 0.7125 0.0216 0.3803 H 0.6861 0.0771 0.4069 H 0.8520 0.0243 0.3727 H 0.9689 0.1095 0.4155 H 0.9541 0.3669 0.2828 H 0.7970 0.2702 0.2980 H 0.7207 0.2570 0.3076 H 0.8987 0.0811 0.2985 H 0.9676 0.1245 0.3042 H 0.8748 0.1897 0.2941 H 0.8885 0.2631 0.2737 H 0.8621 0.3244 0.3629 H 0.7906 0.3078 0.3508 H 0.8805 0.1996 0.4397 H 0.8626 0.2275 0.4753 H 0.9903 0.4059 0.3290 H 0.9387 0.4617 0.3377 H 0.9133 0.4716 0.4546 H 0.8220 0.4527 0.3664 H 0.9550 0.3541 0.4185 H 0.5573 0.1737 0.3282 H 0.5588 0.2296 0.2984 H 0.5492 0.0932 0.3735 H 0.9366 0.2452 0.3858 H 0.9233 0.2024 0.3526 H 0.7992 0.0925 0.3939 H 0.8628 0.1433 0.3905 H 0.6234 0.3005 0.3737 H 0.6827 0.2756 0.3942 H 0.6109 0.2239 0.4246 H 0.6136 0.1514 0.4434 H 0.5044 0.1586 0.4437 H 0.6603 0.0878 0.3532 H 0.6154 0.0625 0.3200 H 0.6210 0.0513 0.4637 H 0.6876 0.0982 0.4676 H 0.6739 0.4279 0.2975 H 0.7369 0.3709 0.3026 H 0.5149 0.3313 0.2651 H 0.6334 0.2680 0.2650 H 0.5846 0.4941 0.2739 H 0.5476 0.4689 0.3059 H 0.5080 0.3244 0.3692 H 0.5470 0.2869 0.3432 H 0.6364 0.3498 0.4690 H 0.6776 0.3740 0.4379 H 0.7906 0.2788 0.4395 H 0.7802 0.3308 0.4087 H 0.5871 0.2570 0.4821 H 0.6513 0.4029 0.3771 H 0.7034 0.4286 0.3485 H 0.8520 0.3982 0.4341 H 0.8858 0.4304 0.4024 H 0.5074 0.3021 0.4266 H 0.5917 0.4556 0.4665 H 0.5246 0.4947 0.4802 H 0.6871 0.1680 0.5232 H 0.6575 0.1613 0.5618 H 0.9703 0.0902 0.6129 H 0.8031 0.0043 0.5343 H 0.8615 0.0177 0.5066 H 0.7730 0.1001 0.7471 H 0.7751 0.1635 0.7257 H 0.9269 0.0524 0.7120 H 0.7125 0.0216 0.6303 H 0.6861 0.0771 0.6569 H 0.8520 0.0243 0.6227 H 0.9689 0.1095 0.6655 H 0.9541 0.3669 0.5328 H 0.7970 0.2702 0.5480 H 0.7207 0.2570 0.5576 H 0.8987 0.0811 0.5485 H 0.9676 0.1245 0.5542 H 0.8748 0.1897 0.5441 H 0.8885 0.2631 0.5237 H 0.8621 0.3244 0.6129 H 0.7906 0.3078 0.6008 H 0.8805 0.1996 0.6897 H 0.8626 0.2275 0.7253 H 0.9903 0.4059 0.5790 H 0.9387 0.4617 0.5877 H 0.9133 0.4716 0.7046 H 0.8220 0.4527 0.6164 H 0.9550 0.3541 0.6685 H 0.5573 0.1737 0.5782 H 0.5588 0.2296 0.5484 H 0.5492 0.0932 0.6235 H 0.9366 0.2452 0.6358 H 0.9233 0.2024 0.6026 H 0.7992 0.0925 0.6439 H 0.8628 0.1433 0.6405 H 0.6234 0.3005 0.6237 H 0.6827 0.2756 0.6442 H 0.6109 0.2239 0.6746 H 0.6136 0.1514 0.6934 H 0.5044 0.1586 0.6937 H 0.6603 0.0878 0.6032 H 0.6154 0.0625 0.5700 H 0.6210 0.0513 0.7137 H 0.6876 0.0982 0.7176 H 0.6739 0.4279 0.5475 H 0.7369 0.3709 0.5526 H 0.5149 0.3313 0.5151 H 0.6334 0.2680 0.5150 H 0.5846 0.4941 0.5239 H 0.5476 0.4689 0.5559 H 0.5080 0.3244 0.6192 H 0.5470 0.2869 0.5932 H 0.6364 0.3498 0.7190 H 0.6776 0.3740 0.6879 H 0.7906 0.2788 0.6895 H 0.7802 0.3308 0.6587 H 0.5871 0.2570 0.7321 H 0.6513 0.4029 0.6271 H 0.7034 0.4286 0.5985 H 0.8520 0.3982 0.6841 H 0.8858 0.4304 0.6524 H 0.5074 0.3021 0.6766 H 0.5917 0.4556 0.7165 H 0.5246 0.4947 0.7302 H 0.6871 0.1680 0.7732 H 0.6575 0.1613 0.8118 H 0.9703 0.0902 0.8629 H 0.8031 0.0043 0.7843 H 0.8615 0.0177 0.7566 H 0.7730 0.1001 0.9971 H 0.7751 0.1635 0.9757 H 0.9269 0.0524 0.9620 H 0.7125 0.0216 0.8803 H 0.6861 0.0771 0.9069 H 0.8520 0.0243 0.8727 H 0.9689 0.1095 0.9155 H 0.9541 0.3669 0.7828 H 0.7970 0.2702 0.7980 H 0.7207 0.2570 0.8076 H 0.8987 0.0811 0.7985 H 0.9676 0.1245 0.8042 H 0.8748 0.1897 0.7941 H 0.8885 0.2631 0.7737 H 0.8621 0.3244 0.8629 H 0.7906 0.3078 0.8508 H 0.8805 0.1996 0.9397 H 0.8626 0.2275 0.9753 H 0.9903 0.4059 0.8290 H 0.9387 0.4617 0.8377 H 0.9133 0.4716 0.9546 H 0.8220 0.4527 0.8664 H 0.9550 0.3541 0.9185 H 0.5573 0.1737 0.8282 H 0.5588 0.2296 0.7984 H 0.5492 0.0932 0.8735 H 0.9366 0.2452 0.8858 H 0.9233 0.2024 0.8526 H 0.7992 0.0925 0.8939 H 0.8628 0.1433 0.8905 H 0.6234 0.3005 0.8737 H 0.6827 0.2756 0.8942 H 0.6109 0.2239 0.9246 H 0.6136 0.1514 0.9434 H 0.5044 0.1586 0.9437 H 0.6603 0.0878 0.8532 H 0.6154 0.0625 0.8200 H 0.6210 0.0513 0.9637 H 0.6876 0.0982 0.9676 H 0.6739 0.4279 0.7975 H 0.7369 0.3709 0.8026 H 0.5149 0.3313 0.7651 H 0.6334 0.2680 0.7650 H 0.5846 0.4941 0.7739 H 0.5476 0.4689 0.8059 H 0.5080 0.3244 0.8692 H 0.5470 0.2869 0.8432 H 0.6364 0.3498 0.9690 H 0.6776 0.3740 0.9379 H 0.7906 0.2788 0.9395 H 0.7802 0.3308 0.9087 H 0.5871 0.2570 0.9821 H 0.6513 0.4029 0.8771 H 0.7034 0.4286 0.8485 H 0.8520 0.3982 0.9341 H 0.8858 0.4304 0.9024 H 0.5074 0.3021 0.9266 H 0.5917 0.4556 0.9665 H 0.5246 0.4947 0.9802 H 0.6871 0.6680 0.0232 H 0.6575 0.6613 0.0618 H 0.9703 0.5902 0.1129 H 0.8031 0.5043 0.0343 H 0.8615 0.5177 0.0066 H 0.7730 0.6001 0.2471 H 0.7751 0.6635 0.2257 H 0.9269 0.5524 0.2120 H 0.7125 0.5216 0.1303 H 0.6861 0.5771 0.1569 H 0.8520 0.5243 0.1227 H 0.9689 0.6095 0.1655 H 0.9541 0.8669 0.0328 H 0.7970 0.7702 0.0480 H 0.7207 0.7570 0.0576 H 0.8987 0.5811 0.0485 H 0.9676 0.6245 0.0542 H 0.8748 0.6897 0.0441 H 0.8885 0.7631 0.0237 H 0.8621 0.8244 0.1129 H 0.7906 0.8078 0.1008 H 0.8805 0.6996 0.1897 H 0.8626 0.7275 0.2253 H 0.9903 0.9059 0.0790 H 0.9387 0.9617 0.0877 H 0.9133 0.9716 0.2046 H 0.8220 0.9527 0.1164 H 0.9550 0.8541 0.1685 H 0.5573 0.6737 0.0782 H 0.5588 0.7296 0.0484 H 0.5492 0.5932 0.1235 H 0.9366 0.7452 0.1358 H 0.9233 0.7024 0.1026 H 0.7992 0.5925 0.1439 H 0.8628 0.6433 0.1405 H 0.6234 0.8005 0.1237 H 0.6827 0.7756 0.1442 H 0.6109 0.7239 0.1746 H 0.6136 0.6514 0.1934 H 0.5044 0.6586 0.1937 H 0.6603 0.5878 0.1032 H 0.6154 0.5625 0.0700 H 0.6210 0.5513 0.2137 H 0.6876 0.5982 0.2176 H 0.6739 0.9279 0.0475 H 0.7369 0.8709 0.0526 H 0.5149 0.8313 0.0151 H 0.6334 0.7680 0.0150 H 0.5846 0.9941 0.0239 H 0.5476 0.9689 0.0559 H 0.5080 0.8244 0.1192 H 0.5470 0.7869 0.0932 H 0.6364 0.8498 0.2190 H 0.6776 0.8740 0.1879 H 0.7906 0.7788 0.1895 H 0.7802 0.8308 0.1587 H 0.5871 0.7570 0.2321 H 0.6513 0.9029 0.1271 H 0.7034 0.9286 0.0985 H 0.8520 0.8982 0.1841 H 0.8858 0.9304 0.1524 H 0.5074 0.8021 0.1766 H 0.5917 0.9556 0.2165 H 0.5246 0.9947 0.2302 H 0.6871 0.6680 0.2732 H 0.6575 0.6613 0.3118 H 0.9703 0.5902 0.3629 H 0.8031 0.5043 0.2843 H 0.8615 0.5177 0.2566 H 0.7730 0.6001 0.4971 H 0.7751 0.6635 0.4757 H 0.9269 0.5524 0.4620 H 0.7125 0.5216 0.3803 H 0.6861 0.5771 0.4069 H 0.8520 0.5243 0.3727 H 0.9689 0.6095 0.4155 H 0.9541 0.8669 0.2828 H 0.7970 0.7702 0.2980 H 0.7207 0.7570 0.3076 H 0.8987 0.5811 0.2985 H 0.9676 0.6245 0.3042 H 0.8748 0.6897 0.2941 H 0.8885 0.7631 0.2737 H 0.8621 0.8244 0.3629 H 0.7906 0.8078 0.3508 H 0.8805 0.6996 0.4397 H 0.8626 0.7275 0.4753 H 0.9903 0.9059 0.3290 H 0.9387 0.9617 0.3377 H 0.9133 0.9716 0.4546 H 0.8220 0.9527 0.3664 H 0.9550 0.8541 0.4185 H 0.5573 0.6737 0.3282 H 0.5588 0.7296 0.2984 H 0.5492 0.5932 0.3735 H 0.9366 0.7452 0.3858 H 0.9233 0.7024 0.3526 H 0.7992 0.5925 0.3939 H 0.8628 0.6433 0.3905 H 0.6234 0.8005 0.3737 H 0.6827 0.7756 0.3942 H 0.6109 0.7239 0.4246 H 0.6136 0.6514 0.4434 H 0.5044 0.6586 0.4437 H 0.6603 0.5878 0.3532 H 0.6154 0.5625 0.3200 H 0.6210 0.5513 0.4637 H 0.6876 0.5982 0.4676 H 0.6739 0.9279 0.2975 H 0.7369 0.8709 0.3026 H 0.5149 0.8313 0.2651 H 0.6334 0.7680 0.2650 H 0.5846 0.9941 0.2739 H 0.5476 0.9689 0.3059 H 0.5080 0.8244 0.3692 H 0.5470 0.7869 0.3432 H 0.6364 0.8498 0.4690 H 0.6776 0.8740 0.4379 H 0.7906 0.7788 0.4395 H 0.7802 0.8308 0.4087 H 0.5871 0.7570 0.4821 H 0.6513 0.9029 0.3771 H 0.7034 0.9286 0.3485 H 0.8520 0.8982 0.4341 H 0.8858 0.9304 0.4024 H 0.5074 0.8021 0.4266 H 0.5917 0.9556 0.4665 H 0.5246 0.9947 0.4802 H 0.6871 0.6680 0.5232 H 0.6575 0.6613 0.5618 H 0.9703 0.5902 0.6129 H 0.8031 0.5043 0.5343 H 0.8615 0.5177 0.5066 H 0.7730 0.6001 0.7471 H 0.7751 0.6635 0.7257 H 0.9269 0.5524 0.7120 H 0.7125 0.5216 0.6303 H 0.6861 0.5771 0.6569 H 0.8520 0.5243 0.6227 H 0.9689 0.6095 0.6655 H 0.9541 0.8669 0.5328 H 0.7970 0.7702 0.5480 H 0.7207 0.7570 0.5576 H 0.8987 0.5811 0.5485 H 0.9676 0.6245 0.5542 H 0.8748 0.6897 0.5441 H 0.8885 0.7631 0.5237 H 0.8621 0.8244 0.6129 H 0.7906 0.8078 0.6008 H 0.8805 0.6996 0.6897 H 0.8626 0.7275 0.7253 H 0.9903 0.9059 0.5790 H 0.9387 0.9617 0.5877 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"