******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 6.1.0 * Last modified = 24th August 2022 * ******************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! WARNING : bond order parameters are not specified for all pairs in ReaxFF !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * * qiterative - use iterative solution of charges in ReaxFF / EEM / QEq * * nosymmetry - turn off symmetry after initial structure generation * ******************************************************************************** Job Started at 11:59.42 17th February 2023 Number of CPUs = 24 Host name = node008 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : T14_REAXFF * ******************************************************************************** Formula = Ca144Si85O452H276 Number of irreducible atoms/shells = 957 Total number atoms/shells = 957 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 26.686687 -0.213574 0.463379 -12.664917 18.600396 0.256763 0.129129 0.292464 20.408887 Cell parameters (Angstroms/Degrees): a = 26.6916 alpha = 88.8717 b = 22.5042 beta = 88.6495 c = 20.4114 gamma = 124.6869 Initial cell volume = 10070.578701 Angs**3 Temperature of configuration = 300. K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.687165 * 0.572051 * 0.537491 * 0.00000 1.000000 2 Ca c 0.314539 * 0.405078 * 0.024693 * 0.00000 1.000000 3 Ca c 0.684053 * 0.900812 * 0.518499 * 0.00000 1.000000 4 Ca c 0.301298 * 0.066311 * 0.039289 * 0.00000 1.000000 5 Ca c 0.684128 * 0.243267 * 0.552957 * 0.00000 1.000000 6 Ca c 0.283750 * 0.692889 * 0.054165 * 0.00000 1.000000 7 Ca c 0.933954 * 0.565032 * 0.534984 * 0.00000 1.000000 8 Ca c 0.058125 * 0.403596 * 0.042847 * 0.00000 1.000000 9 Ca c 0.026786 * 0.046258 * 0.592807 * 0.00000 1.000000 10 Ca c 0.061470 * 0.075737 * 0.031033 * 0.00000 1.000000 11 Ca c 0.933132 * 0.253564 * 0.511776 * 0.00000 1.000000 12 Ca c 0.065768 * 0.749951 * 0.046360 * 0.00000 1.000000 13 Ca c 0.186427 * 0.565150 * 0.531120 * 0.00000 1.000000 14 Ca c 0.815734 * 0.416536 * 0.035667 * 0.00000 1.000000 15 Ca c 0.200630 * 0.909666 * 0.533130 * 0.00000 1.000000 16 Ca c 0.810264 * 0.073979 * 0.037971 * 0.00000 1.000000 17 Ca c 0.195977 * 0.255807 * 0.522951 * 0.00000 1.000000 18 Ca c 0.810136 * 0.742427 * 0.042242 * 0.00000 1.000000 19 Ca c 0.434363 * 0.572278 * 0.523534 * 0.00000 1.000000 20 Ca c 0.552851 * 0.399423 * 0.044078 * 0.00000 1.000000 21 Ca c 0.430309 * 0.892889 * 0.533349 * 0.00000 1.000000 22 Ca c 0.571521 * 0.084691 * 0.046227 * 0.00000 1.000000 23 Ca c 0.433952 * 0.240469 * 0.532589 * 0.00000 1.000000 24 Ca c 0.557754 * 0.742410 * 0.033125 * 0.00000 1.000000 25 Ca c 0.692336 * 0.578224 * 0.940628 * 0.00000 1.000000 26 Ca c 0.314900 * 0.409867 * 0.414539 * 0.00000 1.000000 27 Ca c 0.692067 * 0.912609 * 0.938583 * 0.00000 1.000000 28 Ca c 0.323034 * 0.070070 * 0.409597 * 0.00000 1.000000 29 Ca c 0.687013 * 0.254028 * 0.927217 * 0.00000 1.000000 30 Ca c 0.312574 * 0.740211 * 0.424666 * 0.00000 1.000000 31 Ca c 0.940142 * 0.584873 * 0.924722 * 0.00000 1.000000 32 Ca c 0.065485 * 0.418025 * 0.421135 * 0.00000 1.000000 33 Ca c 0.943348 * 0.908964 * 0.933668 * 0.00000 1.000000 34 Ca c 0.092951 * 0.068517 * 0.423698 * 0.00000 1.000000 35 Ca c 0.955155 * 0.261118 * 0.955392 * 0.00000 1.000000 36 Ca c 0.059790 * 0.727824 * 0.440158 * 0.00000 1.000000 37 Ca c 0.191359 * 0.567698 * 0.892180 * 0.00000 1.000000 38 Ca c 0.805071 * 0.404170 * 0.446814 * 0.00000 1.000000 39 Ca c 0.184898 * 0.908283 * 0.933335 * 0.00000 1.000000 40 Ca c 0.800897 * 0.067585 * 0.434195 * 0.00000 1.000000 41 Ca c 0.196121 * 0.243045 * 0.926800 * 0.00000 1.000000 42 Ca c 0.807107 * 0.742869 * 0.422465 * 0.00000 1.000000 43 Ca c 0.446683 * 0.584644 * 0.923365 * 0.00000 1.000000 44 Ca c 0.557292 * 0.407925 * 0.439431 * 0.00000 1.000000 45 Ca c 0.487248 * 0.943856 * 0.851593 * 0.00000 1.000000 46 Ca c 0.558960 * 0.064688 * 0.425270 * 0.00000 1.000000 47 Ca c 0.439310 * 0.246386 * 0.939445 * 0.00000 1.000000 48 Ca c 0.556339 * 0.737666 * 0.425187 * 0.00000 1.000000 49 Ca c 0.680341 * 0.732688 * 0.532027 * 0.00000 1.000000 50 Ca c 0.307949 * 0.240454 * 0.036121 * 0.00000 1.000000 51 Ca c 0.672302 * 0.059674 * 0.542291 * 0.00000 1.000000 52 Ca c 0.301716 * 0.892693 * 0.043777 * 0.00000 1.000000 53 Ca c 0.680097 * 0.402063 * 0.531720 * 0.00000 1.000000 54 Ca c 0.327511 * 0.575525 * 0.025550 * 0.00000 1.000000 55 Ca c 0.928663 * 0.713539 * 0.521254 * 0.00000 1.000000 56 Ca c 0.069399 * 0.246005 * 0.034472 * 0.00000 1.000000 57 Ca c 0.935450 * 0.085620 * 0.519208 * 0.00000 1.000000 58 Ca c 0.053074 * 0.898733 * 0.027132 * 0.00000 1.000000 59 Ca c 0.932937 * 0.410101 * 0.537939 * 0.00000 1.000000 60 Ca c 0.073204 * 0.592189 * 0.001367 * 0.00000 1.000000 61 Ca c 0.179086 * 0.724501 * 0.534391 * 0.00000 1.000000 62 Ca c 0.808576 * 0.248214 * 0.038269 * 0.00000 1.000000 63 Ca c 0.206016 * 0.082026 * 0.544226 * 0.00000 1.000000 64 Ca c 0.811437 * 0.907257 * 0.033865 * 0.00000 1.000000 65 Ca c 0.164310 * 0.386537 * 0.513504 * 0.00000 1.000000 66 Ca c 0.811196 * 0.580752 * 0.038996 * 0.00000 1.000000 67 Ca c 0.426599 * 0.725814 * 0.527142 * 0.00000 1.000000 68 Ca c 0.559446 * 0.238427 * 0.041048 * 0.00000 1.000000 69 Ca c 0.436521 * 0.070881 * 0.534931 * 0.00000 1.000000 70 Ca c 0.560294 * 0.903362 * 0.034161 * 0.00000 1.000000 71 Ca c 0.427939 * 0.402389 * 0.526724 * 0.00000 1.000000 72 Ca c 0.563734 * 0.578312 * 0.038400 * 0.00000 1.000000 73 Ca c 0.695085 * 0.747391 * 0.939507 * 0.00000 1.000000 74 Ca c 0.307126 * 0.230725 * 0.428886 * 0.00000 1.000000 75 Ca c 0.683482 * 0.077316 * 0.942410 * 0.00000 1.000000 76 Ca c 0.313648 * 0.897175 * 0.427189 * 0.00000 1.000000 77 Ca c 0.693080 * 0.417428 * 0.943021 * 0.00000 1.000000 78 Ca c 0.303613 * 0.563992 * 0.422477 * 0.00000 1.000000 79 Ca c 0.935545 * 0.749968 * 0.929262 * 0.00000 1.000000 80 Ca c 0.048040 * 0.247552 * 0.395288 * 0.00000 1.000000 81 Ca c 0.952289 * 0.092726 * 0.932911 * 0.00000 1.000000 82 Ca c 0.961758 * 0.754474 * 0.339077 * 0.00000 1.000000 83 Ca c 0.949074 * 0.425860 * 0.945592 * 0.00000 1.000000 84 Ca c 0.056475 * 0.568271 * 0.431518 * 0.00000 1.000000 85 Ca c 0.181675 * 0.755101 * 0.873180 * 0.00000 1.000000 86 Ca c 0.796844 * 0.238422 * 0.441498 * 0.00000 1.000000 87 Ca c 0.191316 * 0.081764 * 0.938058 * 0.00000 1.000000 88 Ca c 0.798776 * 0.897105 * 0.423347 * 0.00000 1.000000 89 Ca c 0.198579 * 0.414498 * 0.930994 * 0.00000 1.000000 90 Ca c 0.800573 * 0.561387 * 0.429219 * 0.00000 1.000000 91 Ca c 0.446872 * 0.750941 * 0.927506 * 0.00000 1.000000 92 Ca c 0.555642 * 0.246247 * 0.424751 * 0.00000 1.000000 93 Ca c 0.451797 * 0.086929 * 0.945014 * 0.00000 1.000000 94 Ca c 0.554704 * 0.895677 * 0.434272 * 0.00000 1.000000 95 Ca c 0.449737 * 0.420559 * 0.934490 * 0.00000 1.000000 96 Ca c 0.558427 * 0.569976 * 0.431620 * 0.00000 1.000000 97 Ca c 0.583272 * 0.669226 * 0.716372 * 0.00000 1.000000 98 Ca c 0.400890 * 0.298899 * 0.221853 * 0.00000 1.000000 99 Ca c 0.603626 * 0.997984 * 0.712510 * 0.00000 1.000000 100 Ca c 0.373743 * 0.919475 * 0.221188 * 0.00000 1.000000 101 Ca c 0.513025 * 0.303561 * 0.724594 * 0.00000 1.000000 102 Ca c 0.446151 * 0.657804 * 0.215756 * 0.00000 1.000000 103 Ca c 0.854347 * 0.668918 * 0.693532 * 0.00000 1.000000 104 Ca c 0.248088 * 0.411363 * 0.247012 * 0.00000 1.000000 105 Ca c 0.878820 * 0.984817 * 0.703331 * 0.00000 1.000000 106 Ca c 0.202999 * 0.089417 * 0.299641 * 0.00000 1.000000 107 Ca c 0.828424 * 0.339924 * 0.729503 * 0.00000 1.000000 108 Ca c 0.196868 * 0.682260 * 0.246663 * 0.00000 1.000000 109 Ca c 0.070461 * 0.645315 * 0.713580 * 0.00000 1.000000 110 Ca c 0.929077 * 0.329665 * 0.226253 * 0.00000 1.000000 111 Ca c 0.106146 * 0.952091 * 0.684472 * 0.00000 1.000000 112 Ca c 0.905420 * 0.976661 * 0.215419 * 0.00000 1.000000 113 Ca c 0.090079 * 0.349909 * 0.699141 * 0.00000 1.000000 114 Ca c 0.864693 * 0.592348 * 0.228781 * 0.00000 1.000000 115 Ca c 0.284089 * 0.620654 * 0.712178 * 0.00000 1.000000 116 Ca c 0.635475 * 0.298313 * 0.221370 * 0.00000 1.000000 117 Ca c 0.383001 * 0.022974 * 0.762114 * 0.00000 1.000000 118 Ca c 0.723918 * 0.029873 * 0.229785 * 0.00000 1.000000 119 Ca c 0.335386 * 0.349345 * 0.728939 * 0.00000 1.000000 120 Ca c 0.692482 * 0.667054 * 0.224774 * 0.00000 1.000000 121 Ca c 0.572897 * 0.829603 * 0.745288 * 0.00000 1.000000 122 Ca c 0.460202 * 0.168085 * 0.246083 * 0.00000 1.000000 123 Ca c 0.621696 * 0.167451 * 0.755359 * 0.00000 1.000000 124 Ca c 0.463832 * 0.836091 * 0.247305 * 0.00000 1.000000 125 Ca c 0.589331 * 0.500531 * 0.757272 * 0.00000 1.000000 126 Ca c 0.423928 * 0.476358 * 0.240325 * 0.00000 1.000000 127 Ca c 0.757739 * 0.814269 * 0.749630 * 0.00000 1.000000 128 Ca c 0.114310 * 0.166109 * 0.235029 * 0.00000 1.000000 129 Ca c 0.828296 * 0.174957 * 0.864730 * 0.00000 1.000000 130 Ca c 0.120604 * 0.774005 * 0.245871 * 0.00000 1.000000 131 Ca c 0.801404 * 0.489764 * 0.752359 * 0.00000 1.000000 132 Ca c 0.203143 * 0.539988 * 0.211170 * 0.00000 1.000000 133 Ca c 0.120147 * 0.820162 * 0.754584 * 0.00000 1.000000 134 Ca c 0.918820 * 0.145281 * 0.242936 * 0.00000 1.000000 135 Ca c 0.073866 * 0.196888 * 0.681163 * 0.00000 1.000000 136 Ca c 0.868922 * 0.781091 * 0.240396 * 0.00000 1.000000 137 Ca c 0.017594 * 0.452579 * 0.737304 * 0.00000 1.000000 138 Ca c 0.917326 * 0.483712 * 0.253921 * 0.00000 1.000000 139 Ca c 0.342426 * 0.814568 * 0.729363 * 0.00000 1.000000 140 Ca c 0.634230 * 0.095733 * 0.252928 * 0.00000 1.000000 141 Ca c 0.258035 * 0.060107 * 0.739255 * 0.00000 1.000000 142 Ca c 0.730552 * 0.850021 * 0.248955 * 0.00000 1.000000 143 Ca c 0.297692 * 0.464073 * 0.727128 * 0.00000 1.000000 144 Ca c 0.676348 * 0.490486 * 0.250169 * 0.00000 1.000000 145 Si c 0.492007 * 0.027448 * 0.278148 * 0.00000 1.000000 146 Si c 0.432945 * 0.414670 * 0.377736 * 0.00000 1.000000 147 Si c 0.454186 * 0.093686 * 0.382539 * 0.00000 1.000000 148 Si c 0.428683 * 0.741169 * 0.372576 * 0.00000 1.000000 149 Si c 0.185594 * 0.431609 * 0.358339 * 0.00000 1.000000 150 Si c 0.172974 * 0.731649 * 0.388199 * 0.00000 1.000000 151 Si c 0.927665 * 0.409325 * 0.390293 * 0.00000 1.000000 152 Si c 0.911358 * 0.080270 * 0.375241 * 0.00000 1.000000 153 Si c 0.679795 * 0.416077 * 0.379694 * 0.00000 1.000000 154 Si c 0.678513 * 0.086467 * 0.391087 * 0.00000 1.000000 155 Si c 0.683909 * 0.754854 * 0.381088 * 0.00000 1.000000 156 Si c 0.440889 * 0.229921 * 0.384328 * 0.00000 1.000000 157 Si c 0.429218 * 0.884153 * 0.384838 * 0.00000 1.000000 158 Si c 0.435611 * 0.556902 * 0.373857 * 0.00000 1.000000 159 Si c 0.199861 * 0.919708 * 0.378605 * 0.00000 1.000000 160 Si c 0.193036 * 0.573149 * 0.377418 * 0.00000 1.000000 161 Si c 0.866725 * 0.204412 * 0.340626 * 0.00000 1.000000 162 Si c 0.928035 * 0.596439 * 0.393632 * 0.00000 1.000000 163 Si c 0.687272 * 0.897205 * 0.371022 * 0.00000 1.000000 164 Si c 0.685923 * 0.562471 * 0.384656 * 0.00000 1.000000 165 Si c 0.431189 * 0.389512 * 0.086062 * 0.00000 1.000000 166 Si c 0.424387 * 0.045576 * 0.095043 * 0.00000 1.000000 167 Si c 0.425928 * 0.719238 * 0.077609 * 0.00000 1.000000 168 Si c 0.187412 * 0.393721 * 0.079863 * 0.00000 1.000000 169 Si c 0.192134 * 0.064075 * 0.092083 * 0.00000 1.000000 170 Si c 0.935645 * 0.401372 * 0.094176 * 0.00000 1.000000 171 Si c 0.933974 * 0.065314 * 0.084500 * 0.00000 1.000000 172 Si c 0.927809 * 0.729519 * 0.081615 * 0.00000 1.000000 173 Si c 0.687087 * 0.393687 * 0.094041 * 0.00000 1.000000 174 Si c 0.694025 * 0.063272 * 0.090784 * 0.00000 1.000000 175 Si c 0.684352 * 0.728856 * 0.088274 * 0.00000 1.000000 176 Si c 0.432144 * 0.251738 * 0.092400 * 0.00000 1.000000 177 Si c 0.436163 * 0.582602 * 0.078405 * 0.00000 1.000000 178 Si c 0.184236 * 0.245618 * 0.078945 * 0.00000 1.000000 179 Si c 0.182725 * 0.911748 * 0.080231 * 0.00000 1.000000 180 Si c 0.933844 * 0.260067 * 0.096340 * 0.00000 1.000000 181 Si c 0.935349 * 0.923167 * 0.091213 * 0.00000 1.000000 182 Si c 0.920650 * 0.587394 * 0.101020 * 0.00000 1.000000 183 Si c 0.694996 * 0.261988 * 0.078413 * 0.00000 1.000000 184 Si c 0.686805 * 0.915114 * 0.085842 * 0.00000 1.000000 185 Si c 0.680142 * 0.585811 * 0.091673 * 0.00000 1.000000 186 Si c 0.238677 * 0.197382 * 0.185719 * 0.00000 1.000000 187 Si c 0.757445 * 0.203241 * 0.179983 * 0.00000 1.000000 188 Si c 0.751911 * 0.623215 * 0.793387 * 0.00000 1.000000 189 Si c 0.568862 * 0.561237 * 0.884198 * 0.00000 1.000000 190 Si c 0.576290 * 0.903846 * 0.880298 * 0.00000 1.000000 191 Si c 0.569954 * 0.240838 * 0.885964 * 0.00000 1.000000 192 Si c 0.811855 * 0.568318 * 0.882485 * 0.00000 1.000000 193 Si c 0.815195 * 0.899428 * 0.881793 * 0.00000 1.000000 194 Si c 0.073630 * 0.560451 * 0.861031 * 0.00000 1.000000 195 Si c 0.070366 * 0.897315 * 0.875999 * 0.00000 1.000000 196 Si c 0.307597 * 0.567155 * 0.881674 * 0.00000 1.000000 197 Si c 0.320889 * 0.237146 * 0.887103 * 0.00000 1.000000 198 Si c 0.574305 * 0.761580 * 0.882535 * 0.00000 1.000000 199 Si c 0.576042 * 0.104494 * 0.889647 * 0.00000 1.000000 200 Si c 0.563642 * 0.418533 * 0.888413 * 0.00000 1.000000 201 Si c 0.809754 * 0.755191 * 0.890512 * 0.00000 1.000000 202 Si c 0.823909 * 0.437823 * 0.884491 * 0.00000 1.000000 203 Si c 0.062054 * 0.739164 * 0.894265 * 0.00000 1.000000 204 Si c 0.063194 * 0.086970 * 0.883447 * 0.00000 1.000000 205 Si c 0.106010 * 0.448435 * 0.814958 * 0.00000 1.000000 206 Si c 0.319604 * 0.095814 * 0.888872 * 0.00000 1.000000 207 Si c 0.318496 * 0.432774 * 0.874928 * 0.00000 1.000000 208 Si c 0.560704 * 0.584775 * 0.581458 * 0.00000 1.000000 209 Si c 0.561288 * 0.902264 * 0.579306 * 0.00000 1.000000 210 Si c 0.551937 * 0.250766 * 0.577753 * 0.00000 1.000000 211 Si c 0.796283 * 0.565528 * 0.581197 * 0.00000 1.000000 212 Si c 0.802912 * 0.251526 * 0.595057 * 0.00000 1.000000 213 Si c 0.054224 * 0.572036 * 0.579438 * 0.00000 1.000000 214 Si c 0.056404 * 0.232055 * 0.539538 * 0.00000 1.000000 215 Si c 0.298259 * 0.567445 * 0.571525 * 0.00000 1.000000 216 Si c 0.308729 * 0.906208 * 0.578780 * 0.00000 1.000000 217 Si c 0.307110 * 0.256691 * 0.574971 * 0.00000 1.000000 218 Si c 0.559343 * 0.723762 * 0.579851 * 0.00000 1.000000 219 Si c 0.564982 * 0.062170 * 0.579696 * 0.00000 1.000000 220 Si c 0.551162 * 0.388603 * 0.591894 * 0.00000 1.000000 221 Si c 0.813227 * 0.713698 * 0.565595 * 0.00000 1.000000 222 Si c 0.823687 * 0.073429 * 0.578942 * 0.00000 1.000000 223 Si c 0.803573 * 0.390140 * 0.597560 * 0.00000 1.000000 224 Si c 0.055906 * 0.711543 * 0.585887 * 0.00000 1.000000 225 Si c 0.054610 * 0.406263 * 0.567389 * 0.00000 1.000000 226 Si c 0.301967 * 0.708771 * 0.577268 * 0.00000 1.000000 227 Si c 0.311291 * 0.055376 * 0.558008 * 0.00000 1.000000 228 Si c 0.312973 * 0.403112 * 0.564015 * 0.00000 1.000000 229 Si c 0.501919 * 0.122948 * 0.681837 * 0.00000 1.000000 230 O c 0.423399 * 0.479309 * 0.363862 * 0.00000 1.000000 231 O c 0.447006 * 0.160734 * 0.373419 * 0.00000 1.000000 232 O c 0.420537 * 0.809269 * 0.362319 * 0.00000 1.000000 233 O c 0.192175 * 0.502108 * 0.383398 * 0.00000 1.000000 234 O c 0.258911 * 0.936650 * 0.421860 * 0.00000 1.000000 235 O c 0.989582 * 0.613911 * 0.427566 * 0.00000 1.000000 236 O c 0.877434 * 0.114497 * 0.351699 * 0.00000 1.000000 237 O c 0.694177 * 0.496852 * 0.374947 * 0.00000 1.000000 238 O c 0.696634 * 0.833747 * 0.366823 * 0.00000 1.000000 239 O c 0.441564 * 0.929682 * 0.313681 * 0.00000 1.000000 240 O c 0.460736 * 0.075605 * 0.304590 * 0.00000 1.000000 241 O c 0.194802 * 0.214880 * 0.146524 * 0.00000 1.000000 242 O c 0.729030 * 0.229508 * 0.123665 * 0.00000 1.000000 243 O c 0.214616 * 0.114510 * 0.168428 * 0.00000 1.000000 244 O c 0.713578 * 0.109612 * 0.161622 * 0.00000 1.000000 245 O c 0.444244 * 0.329144 * 0.102879 * 0.00000 1.000000 246 O c 0.420166 * 0.642703 * 0.093051 * 0.00000 1.000000 247 O c 0.174739 * 0.312109 * 0.095905 * 0.00000 1.000000 248 O c 0.203366 * 0.995618 * 0.103113 * 0.00000 1.000000 249 O c 0.953073 * 0.340637 * 0.105506 * 0.00000 1.000000 250 O c 0.940781 * 0.998598 * 0.095647 * 0.00000 1.000000 251 O c 0.910550 * 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0.594699 * 0.00000 1.000000 269 O c 0.575026 * 0.994806 * 0.601309 * 0.00000 1.000000 270 O c 0.542250 * 0.313069 * 0.605454 * 0.00000 1.000000 271 O c 0.791580 * 0.634859 * 0.590497 * 0.00000 1.000000 272 O c 0.791631 * 0.312129 * 0.612191 * 0.00000 1.000000 273 O c 0.072379 * 0.652732 * 0.590850 * 0.00000 1.000000 274 O c 0.992800 * 0.208888 * 0.500044 * 0.00000 1.000000 275 O c 0.292799 * 0.633076 * 0.586077 * 0.00000 1.000000 276 O c 0.292390 * 0.978670 * 0.590234 * 0.00000 1.000000 277 O c 0.308131 * 0.327276 * 0.555614 * 0.00000 1.000000 278 O c 0.373483 * 0.358373 * 0.422908 * 0.00000 1.000000 279 O c 0.391168 * 0.026248 * 0.419171 * 0.00000 1.000000 280 O c 0.369806 * 0.683706 * 0.419689 * 0.00000 1.000000 281 O c 0.126998 * 0.369615 * 0.398007 * 0.00000 1.000000 282 O c 0.115817 * 0.685461 * 0.436509 * 0.00000 1.000000 283 O c 0.866827 * 0.368367 * 0.435106 * 0.00000 1.000000 284 O c 0.866111 * 0.023420 * 0.432606 * 0.00000 1.000000 285 O c 0.620374 * 0.369562 * 0.428669 * 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1.000000 819 H c 0.374976 * 0.816997 * 0.916087 * 0.00000 1.000000 820 O c 0.186134 * 0.847536 * 0.652201 * 0.00000 1.000000 821 H c 0.158037 * 0.812989 * 0.615326 * 0.00000 1.000000 822 H c 0.197018 * 0.818217 * 0.680174 * 0.00000 1.000000 823 O c 0.273965 * 0.583917 * 0.114748 * 0.00000 1.000000 824 H c 0.239042 * 0.504607 * 0.129036 * 0.00000 1.000000 825 H c 0.297162 * 0.595592 * 0.152739 * 0.00000 1.000000 826 O c 0.725304 * 0.277757 * 0.801670 * 0.00000 1.000000 827 H c 0.757759 * 0.328960 * 0.819029 * 0.00000 1.000000 828 H c 0.708490 * 0.289747 * 0.765515 * 0.00000 1.000000 829 O c 0.866838 * 0.137907 * 0.768856 * 0.00000 1.000000 830 H c 0.861852 * 0.144990 * 0.723092 * 0.00000 1.000000 831 H c 0.805364 * 0.188047 * 0.682068 * 0.00000 1.000000 832 O c 0.190545 * 0.069058 * 0.662514 * 0.00000 1.000000 833 H c 0.184742 * 0.088393 * 0.701261 * 0.00000 1.000000 834 H c 0.217500 * 0.944086 * 0.714696 * 0.00000 1.000000 835 O c 0.556058 * 0.265386 * 0.301602 * 0.00000 1.000000 836 H c 0.503864 * 0.273119 * 0.293882 * 0.00000 1.000000 837 H c 0.587014 * 0.318143 * 0.310199 * 0.00000 1.000000 838 O c 0.653671 * 0.542226 * 0.651629 * 0.00000 1.000000 839 H c 0.633009 * 0.491780 * 0.645874 * 0.00000 1.000000 840 H c 0.599971 * 0.546761 * 0.655804 * 0.00000 1.000000 841 O c 0.232833 * 0.328315 * 0.722193 * 0.00000 1.000000 842 H c 0.212112 * 0.266533 * 0.773459 * 0.00000 1.000000 843 H c 0.210672 * 0.298537 * 0.685498 * 0.00000 1.000000 844 O c 0.235406 * 0.272296 * 0.400989 * 0.00000 1.000000 845 H c 0.255003 * 0.288428 * 0.355963 * 0.00000 1.000000 846 H c 0.188100 * 0.240077 * 0.416519 * 0.00000 1.000000 847 O c 0.954767 * 0.836961 * 0.714653 * 0.00000 1.000000 848 H c 0.834566 * 0.793546 * 0.645024 * 0.00000 1.000000 849 H c 0.992452 * 0.837579 * 0.707278 * 0.00000 1.000000 850 O c 0.280477 * 0.786817 * 0.078441 * 0.00000 1.000000 851 H c 0.341675 * 0.796435 * 0.163284 * 0.00000 1.000000 852 H c 0.257089 * 0.772699 * 0.119445 * 0.00000 1.000000 853 O c 0.540712 * 0.211801 * 0.157975 * 0.00000 1.000000 854 H c 0.511832 * 0.165566 * 0.141489 * 0.00000 1.000000 855 H c 0.595375 * 0.154082 * 0.286622 * 0.00000 1.000000 856 O c 0.833860 * 0.268051 * 0.335481 * 0.00000 1.000000 857 H c 0.776558 * 0.230245 * 0.283760 * 0.00000 1.000000 858 H c 0.874033 * 0.315532 * 0.318729 * 0.00000 1.000000 859 O c 0.575767 * 0.407681 * 0.169323 * 0.00000 1.000000 860 H c 0.569408 * 0.403221 * 0.217153 * 0.00000 1.000000 861 H c 0.616159 * 0.409596 * 0.159990 * 0.00000 1.000000 862 O c 0.774677 * 0.552738 * 0.164316 * 0.00000 1.000000 863 H c 0.743391 * 0.497049 * 0.166920 * 0.00000 1.000000 864 H c 0.745044 * 0.571487 * 0.154881 * 0.00000 1.000000 865 O c 0.449429 * 0.266235 * 0.820968 * 0.00000 1.000000 866 H c 0.553632 * 0.317640 * 0.829503 * 0.00000 1.000000 867 H c 0.407122 * 0.237719 * 0.813822 * 0.00000 1.000000 868 O c 0.033273 * 0.355357 * 0.196057 * 0.00000 1.000000 869 H c 0.037889 * 0.322550 * 0.222216 * 0.00000 1.000000 870 H c 0.074756 * 0.394218 * 0.172275 * 0.00000 1.000000 871 O c 0.805144 * 0.895419 * 0.157949 * 0.00000 1.000000 872 H c 0.874085 * 0.876394 * 0.311341 * 0.00000 1.000000 873 H c 0.770251 * 0.848164 * 0.146241 * 0.00000 1.000000 874 O c 0.811969 * 0.472836 * 0.289144 * 0.00000 1.000000 875 H c 0.769616 * 0.437343 * 0.305172 * 0.00000 1.000000 876 H c 0.831208 * 0.494581 * 0.329584 * 0.00000 1.000000 877 O c 0.479262 * 0.599606 * 0.797218 * 0.00000 1.000000 878 H c 0.506211 * 0.653689 * 0.804726 * 0.00000 1.000000 879 H c 0.506964 * 0.582754 * 0.806472 * 0.00000 1.000000 880 O c 0.414279 * 0.052631 * 0.859685 * 0.00000 1.000000 881 H c 0.484733 * 0.136699 * 0.785117 * 0.00000 1.000000 882 H c 0.400382 * 0.082127 * 0.864365 * 0.00000 1.000000 883 O c 0.938686 * 0.244169 * 0.634788 * 0.00000 1.000000 884 H c 0.896154 * 0.204776 * 0.650108 * 0.00000 1.000000 885 H c 0.964644 * 0.232962 * 0.663064 * 0.00000 1.000000 886 O c 0.655285 * 0.875572 * 0.640815 * 0.00000 1.000000 887 H c 0.616535 * 0.876088 * 0.635603 * 0.00000 1.000000 888 H c 0.633446 * 0.818277 * 0.646708 * 0.00000 1.000000 889 O c 0.016937 * 0.222544 * 0.940523 * 0.00000 1.000000 890 H c 0.015663 * 0.148667 * 0.162291 * 0.00000 1.000000 891 H c 0.037089 * 0.205880 * 0.921008 * 0.00000 1.000000 892 O c 0.611098 * 0.972984 * 0.216740 * 0.00000 1.000000 893 H c 0.574787 * 0.935157 * 0.188230 * 0.00000 1.000000 894 H c 0.608061 * 0.151107 * 0.176336 * 0.00000 1.000000 895 O c 0.295432 * 0.118281 * 0.311813 * 0.00000 1.000000 896 H c 0.202498 * 0.007607 * 0.420932 * 0.00000 1.000000 897 H c 0.313122 * 0.106675 * 0.278086 * 0.00000 1.000000 898 O c 0.181527 * 0.689058 * 0.656882 * 0.00000 1.000000 899 H c 0.301452 * 0.906674 * 0.697951 * 0.00000 1.000000 900 H c 0.225288 * 0.698900 * 0.652992 * 0.00000 1.000000 901 O c 0.500123 * 0.968458 * 0.726569 * 0.00000 1.000000 902 H c 0.426924 * 0.933670 * 0.749519 * 0.00000 1.000000 903 H c 0.516338 * 0.017854 * 0.705339 * 0.00000 1.000000 904 O c 0.689523 * 0.729350 * 0.661570 * 0.00000 1.000000 905 H c 0.701428 * 0.696821 * 0.660106 * 0.00000 1.000000 906 H c 0.725405 * 0.604009 * 0.683015 * 0.00000 1.000000 907 O c 0.133434 * 0.173726 * 0.458590 * 0.00000 1.000000 908 H c 0.201897 * 0.153906 * 0.438404 * 0.00000 1.000000 909 H c 0.101660 * 0.182944 * 0.469715 * 0.00000 1.000000 910 O c 0.172971 * 0.762192 * 0.745680 * 0.00000 1.000000 911 H c 0.188574 * 0.729293 * 0.688589 * 0.00000 1.000000 912 H c 0.238850 * 0.716257 * 0.795521 * 0.00000 1.000000 913 O c 0.212887 * 0.875616 * 0.836818 * 0.00000 1.000000 914 H c 0.248843 * 0.913517 * 0.815948 * 0.00000 1.000000 915 H c 0.212288 * 0.778511 * 0.762671 * 0.00000 1.000000 916 O c 0.739046 * 0.964439 * 0.833474 * 0.00000 1.000000 917 H c 0.712263 * 0.975387 * 0.758538 * 0.00000 1.000000 918 H c 0.775259 * 0.963597 * 0.826516 * 0.00000 1.000000 919 O c 0.800206 * 0.128435 * 0.299099 * 0.00000 1.000000 920 H c 0.763749 * 0.134984 * 0.302842 * 0.00000 1.000000 921 H c 0.842919 * 0.205842 * 0.170770 * 0.00000 1.000000 922 O c 0.752463 * 0.867292 * 0.526147 * 0.00000 1.000000 923 H c 0.797797 * 0.948612 * 0.628031 * 0.00000 1.000000 924 H c 0.778503 * 0.876291 * 0.560831 * 0.00000 1.000000 925 O c 0.192386 * 0.416748 * 0.760221 * 0.00000 1.000000 926 H c 0.198298 * 0.449945 * 0.801471 * 0.00000 1.000000 927 H c 0.160915 * 0.364284 * 0.783229 * 0.00000 1.000000 928 O c 0.693522 * 0.432459 * 0.811262 * 0.00000 1.000000 929 H c 0.702205 * 0.480493 * 0.805954 * 0.00000 1.000000 930 H c 0.650194 * 0.403128 * 0.803057 * 0.00000 1.000000 931 O c 0.005472 * 0.232140 * 0.721416 * 0.00000 1.000000 932 H c 0.900710 * 0.104983 * 0.808499 * 0.00000 1.000000 933 H c 0.979540 * 0.212648 * 0.760287 * 0.00000 1.000000 934 O c 0.139504 * 0.718186 * 0.065714 * 0.00000 1.000000 935 H c 0.163418 * 0.734574 * 0.108434 * 0.00000 1.000000 936 H c 0.160628 * 0.700751 * 0.036354 * 0.00000 1.000000 937 O c 0.930993 * 0.375694 * 0.663374 * 0.00000 1.000000 938 H c 0.973045 * 0.389016 * 0.652145 * 0.00000 1.000000 939 H c 0.910095 * 0.322297 * 0.659087 * 0.00000 1.000000 940 O c 0.431806 * 0.160239 * 0.765485 * 0.00000 1.000000 941 H c 0.384487 * 0.134982 * 0.780112 * 0.00000 1.000000 942 H c 0.452577 * 0.202093 * 0.796763 * 0.00000 1.000000 943 O c 0.075223 * 0.074502 * 0.149698 * 0.00000 1.000000 944 H c 0.110434 * 0.066024 * 0.133661 * 0.00000 1.000000 945 H c 0.050865 * 0.026421 * 0.176403 * 0.00000 1.000000 946 O c 0.700504 * 0.064804 * 0.650854 * 0.00000 1.000000 947 H c 0.777900 * 0.112360 * 0.640289 * 0.00000 1.000000 948 H c 0.710949 * 0.042688 * 0.679160 * 0.00000 1.000000 949 O c 0.664952 * 0.713580 * 0.816863 * 0.00000 1.000000 950 H c 0.633130 * 0.721331 * 0.829001 * 0.00000 1.000000 951 H c 0.641207 * 0.658910 * 0.820921 * 0.00000 1.000000 952 O c 0.018225 * 0.548821 * 0.311415 * 0.00000 1.000000 953 H c 0.044405 * 0.579551 * 0.270999 * 0.00000 1.000000 954 H c 0.005743 * 0.580698 * 0.325220 * 0.00000 1.000000 955 O c 0.792732 * 0.747208 * 0.158920 * 0.00000 1.000000 956 H c 0.790913 * 0.788104 * 0.153368 * 0.00000 1.000000 957 H c 0.920866 * 0.823414 * 0.124945 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ca Core 20 40.08 0.000000 0.990 0.000 2.750 Si Core 14 28.09 0.000000 1.200 0.000 2.100 O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Analytic derivatives to be used Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms ReaxFF forcefield to be used ReaxFF Coulomb cutoff = 10.0000 Ang ReaxFF VDW cutoff = 10.0000 Ang ReaxFF H-bond cutoff = 7.5000 Ang ReaxFF pairwise bond order threshold = 0.00100000000000 ReaxFF angle/torsion bond order threshold = 0.00100000000000 ReaxFF bond order double product threshold = 0.00000100000000 ReaxFF bond order triple product threshold = 0.00000000100000 ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 ******************************************************************************** * Output for configuration 1 : T14_REAXFF * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV ReaxFF force field = -4938.53374713 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -4938.53374713 eV -------------------------------------------------------------------------------- Total lattice energy = -476493.0142 kJ/(mole unit cells) -------------------------------------------------------------------------------- XYZ File written as T14_REAXFF.xyz Final charges from ReaxFF : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 20 1.3745157 2 20 1.3899381 3 20 1.3928484 4 20 1.3323310 5 20 1.3267373 6 20 1.3380114 7 20 1.3733121 8 20 1.3611803 9 20 1.3825354 10 20 1.3227209 11 20 1.4212003 12 20 1.3239413 13 20 1.3549947 14 20 1.3297358 15 20 1.2990531 16 20 1.2951710 17 20 1.3763977 18 20 1.4277294 19 20 1.3863360 20 20 1.3285275 21 20 1.3887249 22 20 1.3705246 23 20 1.3376118 24 20 1.3432513 25 20 1.3493553 26 20 1.2882819 27 20 1.3121881 28 20 1.3625065 29 20 1.3376354 30 20 1.4154835 31 20 1.4358750 32 20 1.3108931 33 20 1.3328436 34 20 1.2843759 35 20 1.2783917 36 20 1.3665555 37 20 1.3013359 38 20 1.3009388 39 20 1.3070039 40 20 1.3850358 41 20 1.3558462 42 20 1.3788895 43 20 1.3405669 44 20 1.3755443 45 20 1.2406914 46 20 1.3057196 47 20 1.3502173 48 20 1.3498419 49 20 1.3198977 50 20 1.3649456 51 20 1.3320888 52 20 1.3660322 53 20 1.4006907 54 20 1.3454688 55 20 1.4167425 56 20 1.3524905 57 20 1.3685459 58 20 1.3186339 59 20 1.3941857 60 20 1.2604093 61 20 1.3640373 62 20 1.3210993 63 20 1.3396735 64 20 1.3393859 65 20 1.2918028 66 20 1.3290601 67 20 1.3595735 68 20 1.3342104 69 20 1.4196479 70 20 1.3423884 71 20 1.3438945 72 20 1.3290346 73 20 1.3713681 74 20 1.2890656 75 20 1.2826210 76 20 1.4788825 77 20 1.3907497 78 20 1.3323303 79 20 1.4768105 80 20 1.3742191 81 20 1.2961416 82 20 1.4034755 83 20 1.2637253 84 20 1.3897372 85 20 1.3488495 86 20 1.3325499 87 20 1.3033944 88 20 1.3491924 89 20 1.2918856 90 20 1.2759183 91 20 1.3011154 92 20 1.3017901 93 20 1.4519003 94 20 1.3810223 95 20 1.3360608 96 20 1.3757043 97 20 1.2876304 98 20 1.3248807 99 20 1.3538869 100 20 1.3155257 101 20 1.3140013 102 20 1.3182944 103 20 1.3173589 104 20 1.3263057 105 20 1.2262467 106 20 1.3010374 107 20 1.3282097 108 20 1.4291084 109 20 1.3501841 110 20 1.4049379 111 20 1.4206438 112 20 1.2654513 113 20 1.3562328 114 20 1.3364917 115 20 1.2797473 116 20 1.3688120 117 20 1.4088688 118 20 1.3621092 119 20 1.3457729 120 20 1.3234143 121 20 1.3064448 122 20 1.3371539 123 20 1.3287126 124 20 1.2684699 125 20 1.3027092 126 20 1.3258930 127 20 1.3186222 128 20 1.3728087 129 20 1.2500167 130 20 1.3710585 131 20 1.3098022 132 20 1.2979879 133 20 1.3780138 134 20 1.4108713 135 20 1.2546420 136 20 1.3406392 137 20 1.2953263 138 20 1.2792805 139 20 1.3996529 140 20 1.3980803 141 20 1.3599606 142 20 1.3318578 143 20 1.3528057 144 20 1.2939661 145 14 1.0296529 146 14 1.1763174 147 14 1.0991167 148 14 1.1333095 149 14 1.1169842 150 14 0.8558476 151 14 0.8998646 152 14 1.1538019 153 14 1.1516318 154 14 1.1068624 155 14 1.1754708 156 14 1.0964856 157 14 1.1261429 158 14 1.1738045 159 14 1.0721277 160 14 1.2677234 161 14 0.9346499 162 14 1.0829168 163 14 1.1846180 164 14 1.1086677 165 14 1.1839757 166 14 0.8995115 167 14 1.1424390 168 14 1.0938922 169 14 1.0568343 170 14 1.1469208 171 14 1.1671051 172 14 1.1524105 173 14 1.0245034 174 14 1.1097176 175 14 1.1661119 176 14 1.1458370 177 14 1.0956895 178 14 1.1497408 179 14 1.0603518 180 14 1.0860483 181 14 1.0746866 182 14 0.8648433 183 14 1.2045114 184 14 1.0502553 185 14 1.1677264 186 14 1.0928218 187 14 1.0802625 188 14 1.0398143 189 14 1.1566098 190 14 1.0257206 191 14 1.1641478 192 14 1.1566933 193 14 1.1133824 194 14 1.1476658 195 14 1.1294766 196 14 1.0747951 197 14 1.2001202 198 14 1.1249872 199 14 0.9810119 200 14 1.1641586 201 14 1.1420459 202 14 1.1482700 203 14 0.9598750 204 14 1.1063563 205 14 0.9079475 206 14 1.1361078 207 14 1.1192115 208 14 1.1334940 209 14 0.9793077 210 14 1.1097895 211 14 1.1334014 212 14 1.1463470 213 14 1.1896253 214 14 0.9422985 215 14 1.1828294 216 14 0.8824143 217 14 1.1318108 218 14 1.1815164 219 14 0.8844309 220 14 1.1401943 221 14 1.1263905 222 14 1.1368251 223 14 1.1883967 224 14 1.1230469 225 14 0.8524926 226 14 1.2005654 227 14 0.8195820 228 14 1.1435267 229 14 1.0947360 230 8 -0.8534195 231 8 -0.8311360 232 8 -0.8276906 233 8 -0.8332951 234 8 -0.8691267 235 8 -0.8903471 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0.3508857 895 8 -0.8288822 896 1 0.3146250 897 1 0.3476408 898 8 -0.7889388 899 1 0.3373650 900 1 0.3509269 901 8 -0.7892107 902 1 0.2900574 903 1 0.3415298 904 8 -0.7786871 905 1 0.3052574 906 1 0.3850392 907 8 -0.9464441 908 1 0.2372503 909 1 0.3291965 910 8 -0.8475134 911 1 0.3250279 912 1 0.3046138 913 8 -0.8301242 914 1 0.3529564 915 1 0.3186614 916 8 -0.7692265 917 1 0.3981895 918 1 0.3500063 919 8 -0.7426850 920 1 0.3216967 921 1 0.3355154 922 8 -0.8983984 923 1 0.2868726 924 1 0.3332939 925 8 -0.8031992 926 1 0.3266436 927 1 0.3299890 928 8 -0.8288145 929 1 0.3015337 930 1 0.3453619 931 8 -0.7991532 932 1 0.3721753 933 1 0.3448376 934 8 -0.8152927 935 1 0.3556225 936 1 0.3157241 937 8 -0.8657261 938 1 0.2531787 939 1 0.3355237 940 8 -0.7964491 941 1 0.3357191 942 1 0.3202427 943 8 -0.8079913 944 1 0.3282110 945 1 0.3046139 946 8 -0.8389970 947 1 0.3447108 948 1 0.3657649 949 8 -0.8916473 950 1 0.3069443 951 1 0.3504297 952 8 -0.8116754 953 1 0.3412828 954 1 0.2759280 955 8 -0.8247045 956 1 0.3002540 957 1 0.3214821 -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Canonical ensemble (NVT) to be used Friction for temperature bath = 0.500000 No. of mobile ions = 957 No. of degrees of freedom = 2868 Time step = 0.000500 ps Equilibration time = 0.000000 ps Production time = 5.000000 ps Scaling time = 0.000000 ps Scaling frequency = 0.000500 ps Sampling frequency = 0.010000 ps Write frequency = 0.010000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics production : ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 36.466768 36.466768 Potential energy (eV) = -4950.207343 -4950.207343 Total energy (eV) = -4913.740576 -4913.740576 Temperature (K) = 295.103790 295.103790 Pressure (GPa) = 1.270345 1.270345 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 36.822259 36.644513 Potential energy (eV) = -4951.630296 -4950.918820 Total energy (eV) = -4914.808037 -4914.274306 Temperature (K) = 297.980567 296.542179 Pressure (GPa) = 2.252968 1.761657 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 36.318819 36.535949 Potential energy (eV) = -4947.352015 -4949.729885 Total energy (eV) = -4911.033196 -4913.193936 Temperature (K) = 293.906528 295.663628 Pressure (GPa) = 0.816340 1.446551 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 35.390046 36.249473 Potential energy (eV) = -4945.976552 -4948.791552 Total energy (eV) = -4910.586507 -4912.542079 Temperature (K) = 286.390519 293.345351 Pressure (GPa) = -0.877271 0.865595 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 35.575041 36.114586 Potential energy (eV) = -4947.381894 -4948.509620 Total energy (eV) = -4911.806853 -4912.395034 Temperature (K) = 287.887574 292.253796 Pressure (GPa) = -0.444387 0.603599 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 35.896248 36.078197 Potential energy (eV) = -4946.654548 -4948.200441 Total energy (eV) = -4910.758300 -4912.122245 Temperature (K) = 290.486910 291.959315 Pressure (GPa) = 0.471147 0.581524 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 36.072782 36.077423 Potential energy (eV) = -4948.519389 -4948.246005 Total energy (eV) = -4912.446608 -4912.168582 Temperature (K) = 291.915494 291.953055 Pressure (GPa) = 0.049476 0.505517