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 16:29:28 29.662724 5.240394 BFGS: 1 16:29:28 28.887693 5.094551 BFGS: 2 16:29:29 28.133028 4.968063 BFGS: 3 16:29:29 27.397152 4.844010 BFGS: 4 16:29:29 26.679706 4.722333 BFGS: 5 16:29:29 25.980337 4.602973 BFGS: 6 16:29:29 25.298701 4.485874 BFGS: 7 16:29:29 24.634464 4.370981 BFGS: 8 16:29:29 23.987299 4.258242 BFGS: 9 16:29:29 23.356886 4.147606 BFGS: 10 16:29:29 22.742914 4.039021 BFGS: 11 16:29:29 22.145080 3.932439 BFGS: 12 16:29:29 21.563085 3.827815 BFGS: 13 16:29:29 20.996640 3.725101 BFGS: 14 16:29:29 20.445461 3.624253 BFGS: 15 16:29:29 19.909273 3.525229 BFGS: 16 16:29:29 19.387803 3.427986 BFGS: 17 16:29:29 18.880790 3.332484 BFGS: 18 16:29:29 18.387973 3.238683 BFGS: 19 16:29:29 17.909102 3.146544 BFGS: 20 16:29:29 17.443928 3.056031 BFGS: 21 16:29:30 16.992213 2.967107 BFGS: 22 16:29:30 16.553719 2.879736 BFGS: 23 16:29:30 16.128216 2.793885 BFGS: 24 16:29:30 15.715479 2.709519 BFGS: 25 16:29:31 15.315287 2.626606 BFGS: 26 16:29:31 14.927426 2.545115 BFGS: 27 16:29:31 14.551683 2.465015 BFGS: 28 16:29:31 14.187853 2.386275 BFGS: 29 16:29:31 13.835734 2.308866 BFGS: 30 16:29:31 13.495128 2.232761 BFGS: 31 16:29:31 13.165842 2.157931 BFGS: 32 16:29:32 12.847687 2.084349 BFGS: 33 16:29:32 12.540476 2.011989 BFGS: 34 16:29:32 12.244030 1.940825 BFGS: 35 16:29:32 11.956789 1.891747 BFGS: 36 16:29:32 11.676442 1.846328 BFGS: 37 16:29:33 11.402854 1.801638 BFGS: 38 16:29:33 11.135915 1.757664 BFGS: 39 16:29:33 10.875520 1.714389 BFGS: 40 16:29:33 10.621564 1.671800 BFGS: 41 16:29:33 10.373946 1.629884 BFGS: 42 16:29:33 10.132566 1.588626 BFGS: 43 16:29:34 9.897326 1.548013 BFGS: 44 16:29:34 9.668130 1.508034 BFGS: 45 16:29:34 9.444885 1.468674 BFGS: 46 16:29:34 9.227497 1.429923 BFGS: 47 16:29:34 9.015878 1.391768 BFGS: 48 16:29:34 8.809938 1.354197 BFGS: 49 16:29:34 8.609590 1.317199 BFGS: 50 16:29:34 8.414750 1.280764 BFGS: 51 16:29:34 8.225333 1.244880 BFGS: 52 16:29:35 8.041259 1.209536 BFGS: 53 16:29:35 7.862446 1.174723 BFGS: 54 16:29:35 7.688816 1.140430 BFGS: 55 16:29:35 7.520291 1.106648 BFGS: 56 16:29:35 7.356796 1.073367 BFGS: 57 16:29:35 7.198257 1.040577 BFGS: 58 16:29:35 7.044599 1.008270 BFGS: 59 16:29:35 6.895752 0.976436 BFGS: 60 16:29:35 6.751645 0.945067 BFGS: 61 16:29:35 6.612209 0.914154 BFGS: 62 16:29:35 6.477376 0.883689 BFGS: 63 16:29:35 6.347080 0.853663 BFGS: 64 16:29:36 6.221256 0.824069 BFGS: 65 16:29:36 6.099839 0.794899 BFGS: 66 16:29:36 5.982765 0.766145 BFGS: 67 16:29:37 5.869975 0.737799 BFGS: 68 16:29:37 5.761224 0.716334 BFGS: 69 16:29:37 5.654551 0.706006 BFGS: 70 16:29:37 5.549416 0.695818 BFGS: 71 16:29:37 5.445799 0.685766 BFGS: 72 16:29:37 5.343679 0.675848 BFGS: 73 16:29:38 5.243037 0.666063 BFGS: 74 16:29:38 5.143854 0.656408 BFGS: 75 16:29:38 5.046109 0.646880 BFGS: 76 16:29:38 4.949783 0.637478 BFGS: 77 16:29:39 4.854859 0.628199 BFGS: 78 16:29:39 4.761318 0.619041 BFGS: 79 16:29:39 4.669141 0.610003 BFGS: 80 16:29:39 4.578311 0.601082 BFGS: 81 16:29:39 4.488811 0.592276 BFGS: 82 16:29:39 4.400623 0.583583 BFGS: 83 16:29:39 4.313730 0.575002 BFGS: 84 16:29:39 4.228116 0.566531 BFGS: 85 16:29:39 4.143765 0.558167 BFGS: 86 16:29:40 4.060661 0.549910 BFGS: 87 16:29:40 3.978787 0.541757 BFGS: 88 16:29:40 3.898129 0.533706 BFGS: 89 16:29:41 3.818670 0.525757 BFGS: 90 16:29:41 3.740397 0.517907 BFGS: 91 16:29:41 3.663293 0.510154 BFGS: 92 16:29:41 3.587345 0.502498 BFGS: 93 16:29:41 3.512539 0.494937 BFGS: 94 16:29:41 3.438860 0.487469 BFGS: 95 16:29:41 3.366294 0.480092 BFGS: 96 16:29:41 3.294828 0.472806 BFGS: 97 16:29:41 3.224448 0.465608 BFGS: 98 16:29:41 3.155141 0.458498 BFGS: 99 16:29:41 3.086894 0.451475 BFGS: 100 16:29:41 3.019694 0.444535 BFGS: 101 16:29:41 2.953529 0.437680 BFGS: 102 16:29:41 2.888386 0.430906 BFGS: 103 16:29:42 2.824253 0.424214 BFGS: 104 16:29:42 2.761118 0.417601 BFGS: 105 16:29:42 2.698969 0.411066 BFGS: 106 16:29:42 2.637794 0.404609 BFGS: 107 16:29:42 2.577582 0.398228 BFGS: 108 16:29:42 2.518322 0.391922 BFGS: 109 16:29:42 2.460002 0.385690 BFGS: 110 16:29:42 2.402612 0.379530 BFGS: 111 16:29:43 2.346140 0.373442 BFGS: 112 16:29:43 2.290575 0.367425 BFGS: 113 16:29:43 2.235909 0.361477 BFGS: 114 16:29:43 2.182129 0.355598 BFGS: 115 16:29:43 2.129226 0.349786 BFGS: 116 16:29:43 2.077190 0.344041 BFGS: 117 16:29:43 2.026010 0.338361 BFGS: 118 16:29:43 1.975678 0.332746 BFGS: 119 16:29:43 1.926183 0.327194 BFGS: 120 16:29:43 1.877517 0.321706 BFGS: 121 16:29:43 1.829669 0.316279 BFGS: 122 16:29:44 1.782630 0.310913 BFGS: 123 16:29:44 1.736392 0.305607 BFGS: 124 16:29:44 1.690945 0.300360 BFGS: 125 16:29:44 1.646281 0.295172 BFGS: 126 16:29:44 1.602391 0.290041 BFGS: 127 16:29:44 1.559266 0.284967 BFGS: 128 16:29:44 1.516898 0.279949 BFGS: 129 16:29:44 1.475278 0.274986 BFGS: 130 16:29:44 1.434399 0.270078 BFGS: 131 16:29:44 1.394252 0.265223 BFGS: 132 16:29:44 1.354829 0.260421 BFGS: 133 16:29:44 1.316123 0.255672 BFGS: 134 16:29:44 1.278125 0.250973 BFGS: 135 16:29:44 1.240828 0.246326 BFGS: 136 16:29:44 1.204225 0.241728 BFGS: 137 16:29:45 1.168308 0.237180 BFGS: 138 16:29:45 1.133069 0.232680 BFGS: 139 16:29:45 1.098501 0.228229 BFGS: 140 16:29:45 1.064598 0.223825 BFGS: 141 16:29:45 1.031351 0.219468 BFGS: 142 16:29:45 0.998755 0.215156 BFGS: 143 16:29:46 0.966802 0.210891 BFGS: 144 16:29:46 0.935486 0.206670 BFGS: 145 16:29:46 0.904799 0.202493 BFGS: 146 16:29:46 0.874735 0.198360 BFGS: 147 16:29:46 0.845289 0.194271 BFGS: 148 16:29:46 0.816452 0.190223 BFGS: 149 16:29:46 0.788220 0.186218 BFGS: 150 16:29:47 0.760585 0.182255 BFGS: 151 16:29:47 0.733541 0.178332 BFGS: 152 16:29:47 0.707083 0.174449 BFGS: 153 16:29:47 0.681204 0.170607 BFGS: 154 16:29:47 0.655899 0.166803 BFGS: 155 16:29:47 0.631161 0.163039 BFGS: 156 16:29:47 0.606986 0.159313 BFGS: 157 16:29:47 0.583366 0.155625 BFGS: 158 16:29:47 0.560296 0.151974 BFGS: 159 16:29:47 0.537772 0.148360 BFGS: 160 16:29:47 0.515787 0.144782 BFGS: 161 16:29:47 0.494335 0.141240 BFGS: 162 16:29:47 0.473413 0.137734 BFGS: 163 16:29:47 0.453013 0.134263 BFGS: 164 16:29:47 0.433132 0.130826 BFGS: 165 16:29:47 0.413764 0.127424 BFGS: 166 16:29:47 0.394903 0.124055 BFGS: 167 16:29:47 0.376546 0.120720 BFGS: 168 16:29:47 0.358686 0.117417 BFGS: 169 16:29:47 0.341319 0.114148 BFGS: 170 16:29:47 0.324440 0.110910 BFGS: 171 16:29:47 0.308044 0.107704 BFGS: 172 16:29:47 0.292127 0.104529 BFGS: 173 16:29:47 0.276684 0.101385 BFGS: 174 16:29:47 0.261710 0.098272 BFGS: 175 16:29:47 0.247201 0.095188 BFGS: 176 16:29:47 0.233152 0.092135 BFGS: 177 16:29:47 0.219559 0.089111 BFGS: 178 16:29:47 0.206417 0.086116 BFGS: 179 16:29:47 0.193723 0.083150 BFGS: 180 16:29:47 0.181471 0.080213 BFGS: 181 16:29:47 0.169658 0.077303 BFGS: 182 16:29:47 0.158279 0.074421 BFGS: 183 16:29:48 0.147330 0.071567 BFGS: 184 16:29:48 0.136807 0.068739 BFGS: 185 16:29:48 0.126707 0.065939 BFGS: 186 16:29:48 0.117024 0.063165 BFGS: 187 16:29:48 0.107756 0.060416 BFGS: 188 16:29:48 0.098898 0.057694 BFGS: 189 16:29:48 0.090446 0.054997 BFGS: 190 16:29:48 0.082397 0.052326 BFGS: 191 16:29:48 0.074747 0.049679 BFGS: 192 16:29:48 0.067492 0.047057 BFGS: 193 16:29:48 0.060629 0.044460 BFGS: 194 16:29:48 0.054153 0.041886 BFGS: 195 16:29:48 0.048062 0.039336 BFGS: 196 16:29:48 0.042351 0.036810 BFGS: 197 16:29:48 0.037018 0.034307 BFGS: 198 16:29:48 0.032058 0.031827 BFGS: 199 16:29:48 0.027469 0.029369 BFGS: 200 16:29:48 0.023246 0.026935 BFGS: 201 16:29:48 0.019387 0.024522 BFGS: 202 16:29:48 0.015888 0.022131 BFGS: 203 16:29:48 0.012747 0.019762 BFGS: 204 16:29:48 0.009959 0.017414 BFGS: 205 16:29:48 0.007521 0.015088 BFGS: 206 16:29:49 0.005431 0.012783 BFGS: 207 16:29:49 0.003686 0.010498 BFGS: 208 16:29:49 0.002281 0.008234 BFGS: 209 16:29:49 0.001214 0.005990 BFGS: 210 16:29:49 0.000483 0.003766 BFGS: 211 16:29:49 0.000084 0.001562 BFGS: 212 16:29:49 0.000000 0.000012 BFGS: 213 16:29:49 0.000000 0.000000 BFGS: 214 16:29:49 0.000000 0.000000 Minimization converged after 214 steps. Maximum force component: 2.935511493634017e-32 eV/Angstrom Maximum stress component: 8.358819104186461e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.91493814e-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([[12.701705922157322, 1.766483832016678e-32, 6.931468041427456e-33], [-9.988335509685235e-32, 12.701705922157322, -2.9489000006512966e-17], [-3.089124862088046e-33, -2.9489000006512966e-17, 12.701705922157322]]) forces = [[-2.69088554e-32 -7.33877873e-33 -8.15419859e-33] [ 8.96961845e-33 5.30022909e-33 6.52335887e-33] [-2.81319851e-32 1.54929773e-32 -1.63083972e-33] [ 1.01927482e-32 -1.46775575e-32 8.15419859e-34] [-1.30467177e-32 1.79392369e-32 -2.93551149e-32] [-1.25370803e-32 6.52335887e-33 1.95700766e-32] [-1.44482206e-32 9.78503831e-33 -2.66030729e-32] [-1.63083972e-33 -2.90493325e-32 1.95700766e-32]] stress = [-8.35881910e-15 -8.35881910e-15 -8.35881910e-15 2.60280705e-31 -9.55006584e-36 2.45594835e-52] 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