element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:43:35 29.662724 5.240394 BFGS: 1 15:43:35 28.887693 5.094551 BFGS: 2 15:43:35 28.133028 4.968063 BFGS: 3 15:43:35 27.397152 4.844010 BFGS: 4 15:43:35 26.679706 4.722333 BFGS: 5 15:43:35 25.980337 4.602973 BFGS: 6 15:43:35 25.298701 4.485874 BFGS: 7 15:43:35 24.634464 4.370981 BFGS: 8 15:43:35 23.987299 4.258242 BFGS: 9 15:43:35 23.356886 4.147606 BFGS: 10 15:43:35 22.742914 4.039021 BFGS: 11 15:43:35 22.145080 3.932439 BFGS: 12 15:43:35 21.563085 3.827815 BFGS: 13 15:43:35 20.996640 3.725101 BFGS: 14 15:43:35 20.445461 3.624253 BFGS: 15 15:43:35 19.909273 3.525229 BFGS: 16 15:43:35 19.387803 3.427986 BFGS: 17 15:43:35 18.880790 3.332484 BFGS: 18 15:43:35 18.387973 3.238683 BFGS: 19 15:43:35 17.909102 3.146544 BFGS: 20 15:43:35 17.443928 3.056031 BFGS: 21 15:43:35 16.992213 2.967107 BFGS: 22 15:43:35 16.553719 2.879736 BFGS: 23 15:43:35 16.128216 2.793885 BFGS: 24 15:43:35 15.715479 2.709519 BFGS: 25 15:43:35 15.315287 2.626606 BFGS: 26 15:43:35 14.927426 2.545115 BFGS: 27 15:43:35 14.551683 2.465015 BFGS: 28 15:43:35 14.187853 2.386275 BFGS: 29 15:43:35 13.835734 2.308866 BFGS: 30 15:43:35 13.495128 2.232761 BFGS: 31 15:43:35 13.165842 2.157931 BFGS: 32 15:43:35 12.847687 2.084349 BFGS: 33 15:43:35 12.540476 2.011989 BFGS: 34 15:43:35 12.244030 1.940825 BFGS: 35 15:43:36 11.956789 1.891747 BFGS: 36 15:43:36 11.676442 1.846328 BFGS: 37 15:43:36 11.402854 1.801638 BFGS: 38 15:43:36 11.135915 1.757664 BFGS: 39 15:43:36 10.875520 1.714389 BFGS: 40 15:43:36 10.621564 1.671800 BFGS: 41 15:43:36 10.373946 1.629884 BFGS: 42 15:43:36 10.132566 1.588626 BFGS: 43 15:43:36 9.897326 1.548013 BFGS: 44 15:43:36 9.668130 1.508034 BFGS: 45 15:43:36 9.444885 1.468674 BFGS: 46 15:43:36 9.227497 1.429923 BFGS: 47 15:43:36 9.015878 1.391768 BFGS: 48 15:43:36 8.809938 1.354197 BFGS: 49 15:43:36 8.609590 1.317199 BFGS: 50 15:43:36 8.414750 1.280764 BFGS: 51 15:43:36 8.225333 1.244880 BFGS: 52 15:43:36 8.041259 1.209536 BFGS: 53 15:43:36 7.862446 1.174723 BFGS: 54 15:43:36 7.688816 1.140430 BFGS: 55 15:43:36 7.520291 1.106648 BFGS: 56 15:43:36 7.356796 1.073367 BFGS: 57 15:43:36 7.198257 1.040577 BFGS: 58 15:43:36 7.044599 1.008270 BFGS: 59 15:43:36 6.895752 0.976436 BFGS: 60 15:43:36 6.751645 0.945067 BFGS: 61 15:43:36 6.612209 0.914154 BFGS: 62 15:43:36 6.477376 0.883689 BFGS: 63 15:43:36 6.347080 0.853663 BFGS: 64 15:43:36 6.221256 0.824069 BFGS: 65 15:43:36 6.099839 0.794899 BFGS: 66 15:43:36 5.982765 0.766145 BFGS: 67 15:43:36 5.869975 0.737799 BFGS: 68 15:43:36 5.761224 0.716334 BFGS: 69 15:43:36 5.654551 0.706006 BFGS: 70 15:43:36 5.549416 0.695818 BFGS: 71 15:43:36 5.445799 0.685766 BFGS: 72 15:43:36 5.343679 0.675848 BFGS: 73 15:43:36 5.243037 0.666063 BFGS: 74 15:43:36 5.143854 0.656408 BFGS: 75 15:43:36 5.046109 0.646880 BFGS: 76 15:43:36 4.949783 0.637478 BFGS: 77 15:43:36 4.854859 0.628199 BFGS: 78 15:43:36 4.761318 0.619041 BFGS: 79 15:43:36 4.669141 0.610003 BFGS: 80 15:43:36 4.578311 0.601082 BFGS: 81 15:43:36 4.488811 0.592276 BFGS: 82 15:43:36 4.400623 0.583583 BFGS: 83 15:43:36 4.313730 0.575002 BFGS: 84 15:43:36 4.228116 0.566531 BFGS: 85 15:43:36 4.143765 0.558167 BFGS: 86 15:43:36 4.060661 0.549910 BFGS: 87 15:43:36 3.978787 0.541757 BFGS: 88 15:43:37 3.898129 0.533706 BFGS: 89 15:43:37 3.818670 0.525757 BFGS: 90 15:43:37 3.740397 0.517907 BFGS: 91 15:43:37 3.663293 0.510154 BFGS: 92 15:43:37 3.587345 0.502498 BFGS: 93 15:43:37 3.512539 0.494937 BFGS: 94 15:43:37 3.438860 0.487469 BFGS: 95 15:43:37 3.366294 0.480092 BFGS: 96 15:43:37 3.294828 0.472806 BFGS: 97 15:43:37 3.224448 0.465608 BFGS: 98 15:43:37 3.155141 0.458498 BFGS: 99 15:43:37 3.086894 0.451475 BFGS: 100 15:43:37 3.019694 0.444535 BFGS: 101 15:43:37 2.953529 0.437680 BFGS: 102 15:43:37 2.888386 0.430906 BFGS: 103 15:43:37 2.824253 0.424214 BFGS: 104 15:43:37 2.761118 0.417601 BFGS: 105 15:43:37 2.698969 0.411066 BFGS: 106 15:43:37 2.637794 0.404609 BFGS: 107 15:43:37 2.577582 0.398228 BFGS: 108 15:43:37 2.518322 0.391922 BFGS: 109 15:43:37 2.460002 0.385690 BFGS: 110 15:43:37 2.402612 0.379530 BFGS: 111 15:43:37 2.346140 0.373442 BFGS: 112 15:43:37 2.290575 0.367425 BFGS: 113 15:43:37 2.235909 0.361477 BFGS: 114 15:43:37 2.182129 0.355598 BFGS: 115 15:43:37 2.129226 0.349786 BFGS: 116 15:43:37 2.077190 0.344041 BFGS: 117 15:43:37 2.026010 0.338361 BFGS: 118 15:43:37 1.975678 0.332746 BFGS: 119 15:43:37 1.926183 0.327194 BFGS: 120 15:43:37 1.877517 0.321706 BFGS: 121 15:43:37 1.829669 0.316279 BFGS: 122 15:43:37 1.782630 0.310913 BFGS: 123 15:43:37 1.736392 0.305607 BFGS: 124 15:43:37 1.690945 0.300360 BFGS: 125 15:43:37 1.646281 0.295172 BFGS: 126 15:43:37 1.602391 0.290041 BFGS: 127 15:43:37 1.559266 0.284967 BFGS: 128 15:43:37 1.516898 0.279949 BFGS: 129 15:43:37 1.475278 0.274986 BFGS: 130 15:43:37 1.434399 0.270078 BFGS: 131 15:43:37 1.394252 0.265223 BFGS: 132 15:43:37 1.354829 0.260421 BFGS: 133 15:43:37 1.316123 0.255672 BFGS: 134 15:43:37 1.278125 0.250973 BFGS: 135 15:43:37 1.240828 0.246326 BFGS: 136 15:43:37 1.204225 0.241728 BFGS: 137 15:43:37 1.168308 0.237180 BFGS: 138 15:43:37 1.133069 0.232680 BFGS: 139 15:43:37 1.098501 0.228229 BFGS: 140 15:43:37 1.064598 0.223825 BFGS: 141 15:43:37 1.031351 0.219468 BFGS: 142 15:43:37 0.998755 0.215156 BFGS: 143 15:43:38 0.966802 0.210891 BFGS: 144 15:43:38 0.935486 0.206670 BFGS: 145 15:43:38 0.904799 0.202493 BFGS: 146 15:43:38 0.874735 0.198360 BFGS: 147 15:43:38 0.845289 0.194271 BFGS: 148 15:43:38 0.816452 0.190223 BFGS: 149 15:43:38 0.788220 0.186218 BFGS: 150 15:43:38 0.760585 0.182255 BFGS: 151 15:43:38 0.733541 0.178332 BFGS: 152 15:43:38 0.707083 0.174449 BFGS: 153 15:43:38 0.681204 0.170607 BFGS: 154 15:43:38 0.655899 0.166803 BFGS: 155 15:43:38 0.631161 0.163039 BFGS: 156 15:43:38 0.606986 0.159313 BFGS: 157 15:43:38 0.583366 0.155625 BFGS: 158 15:43:38 0.560296 0.151974 BFGS: 159 15:43:38 0.537772 0.148360 BFGS: 160 15:43:38 0.515787 0.144782 BFGS: 161 15:43:38 0.494335 0.141240 BFGS: 162 15:43:38 0.473413 0.137734 BFGS: 163 15:43:38 0.453013 0.134263 BFGS: 164 15:43:38 0.433132 0.130826 BFGS: 165 15:43:38 0.413764 0.127424 BFGS: 166 15:43:38 0.394903 0.124055 BFGS: 167 15:43:38 0.376546 0.120720 BFGS: 168 15:43:38 0.358686 0.117417 BFGS: 169 15:43:38 0.341319 0.114148 BFGS: 170 15:43:38 0.324440 0.110910 BFGS: 171 15:43:38 0.308044 0.107704 BFGS: 172 15:43:38 0.292127 0.104529 BFGS: 173 15:43:38 0.276684 0.101385 BFGS: 174 15:43:38 0.261710 0.098272 BFGS: 175 15:43:38 0.247201 0.095188 BFGS: 176 15:43:38 0.233152 0.092135 BFGS: 177 15:43:38 0.219559 0.089111 BFGS: 178 15:43:38 0.206417 0.086116 BFGS: 179 15:43:38 0.193723 0.083150 BFGS: 180 15:43:38 0.181471 0.080213 BFGS: 181 15:43:38 0.169658 0.077303 BFGS: 182 15:43:38 0.158279 0.074421 BFGS: 183 15:43:38 0.147330 0.071567 BFGS: 184 15:43:38 0.136807 0.068739 BFGS: 185 15:43:38 0.126707 0.065939 BFGS: 186 15:43:38 0.117024 0.063165 BFGS: 187 15:43:38 0.107756 0.060416 BFGS: 188 15:43:38 0.098898 0.057694 BFGS: 189 15:43:38 0.090446 0.054997 BFGS: 190 15:43:38 0.082397 0.052326 BFGS: 191 15:43:38 0.074747 0.049679 BFGS: 192 15:43:38 0.067492 0.047057 BFGS: 193 15:43:38 0.060629 0.044460 BFGS: 194 15:43:38 0.054153 0.041886 BFGS: 195 15:43:38 0.048062 0.039336 BFGS: 196 15:43:38 0.042351 0.036810 BFGS: 197 15:43:38 0.037018 0.034307 BFGS: 198 15:43:38 0.032058 0.031827 BFGS: 199 15:43:38 0.027469 0.029369 BFGS: 200 15:43:39 0.023246 0.026935 BFGS: 201 15:43:39 0.019387 0.024522 BFGS: 202 15:43:39 0.015888 0.022131 BFGS: 203 15:43:39 0.012747 0.019762 BFGS: 204 15:43:39 0.009959 0.017414 BFGS: 205 15:43:39 0.007521 0.015088 BFGS: 206 15:43:39 0.005431 0.012783 BFGS: 207 15:43:39 0.003686 0.010498 BFGS: 208 15:43:39 0.002281 0.008234 BFGS: 209 15:43:39 0.001214 0.005990 BFGS: 210 15:43:39 0.000483 0.003766 BFGS: 211 15:43:39 0.000084 0.001562 BFGS: 212 15:43:39 0.000000 0.000012 BFGS: 213 15:43:39 0.000000 0.000000 BFGS: 214 15:43:39 0.000000 0.000000 Minimization converged after 214 steps. Maximum force component: 3.098595465502574e-32 eV/Angstrom Maximum stress component: 8.35784389778868e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.33624617e-32 0.00000000e+00 8.89855459e-33] [1.87008598e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.701705922157323, 2.2084260837771768e-31, 6.515960802650634e-33], [1.4978928896196544e-32, 12.701705922157323, -4.4215460955133364e-16], [1.3393811192851425e-31, -4.421546095513337e-16, 12.701705922157323]]) forces = [[ 1.38621376e-32 4.07709930e-33 5.70793902e-33] [ 8.15419859e-34 5.67705868e-50 -1.63083972e-33] [ 1.63083972e-32 7.33877873e-33 3.26167944e-33] [-4.89251916e-33 -2.44625958e-33 2.44625958e-33] [ 2.28317561e-32 3.09859547e-32 9.68311083e-33] [-8.66383601e-33 -2.93551149e-32 -3.26167944e-33] [ 1.96210404e-32 8.66383601e-33 2.39529584e-33] [-1.30467177e-32 -3.36360692e-33 -9.78503831e-33]] stress = [-8.35784390e-15 -8.35784390e-15 -8.35784390e-15 6.26562511e-31 -2.39365755e-63 -5.18052638e-63] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0