element(s): ['Cl', 'Si'] AFLOW prototype label: A2B_oP12_19_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0326', '1.7972276', '3.4291276', '0.47391782', '0.54860003', '0.41177558', '0.47394525', '0.44007665', '0.64916872', '0.47632387', '0.33544815', '0.51049789'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Si'] representative atom coordinates = [[0.47391782 0.54860003 0.41177558] [0.47394525 0.44007665 0.64916872] [0.47632387 0.33544815 0.51049789]] spacegroup = 19 cell = [[4.0326, 0, 0], [0, 7.2475, 0], [0, 0, 13.8283]] ========================================= Step Time Energy fmax BFGS: 0 15:16:12 -54.679153 11.673671 BFGS: 1 15:16:12 -56.838192 5.760083 BFGS: 2 15:16:12 -58.133042 4.217287 BFGS: 3 15:16:12 -59.045637 3.439111 BFGS: 4 15:16:12 -59.716805 2.835576 BFGS: 5 15:16:12 -60.202762 2.661991 BFGS: 6 15:16:12 -60.496183 2.218684 BFGS: 7 15:16:12 -60.661812 1.671219 BFGS: 8 15:16:12 -60.777127 1.121960 BFGS: 9 15:16:12 -60.885811 1.179432 BFGS: 10 15:16:12 -61.000544 1.510825 BFGS: 11 15:16:12 -61.122670 1.904624 BFGS: 12 15:16:12 -61.248332 2.237186 BFGS: 13 15:16:12 -61.374685 2.576441 BFGS: 14 15:16:12 -61.502365 2.917606 BFGS: 15 15:16:12 -61.632175 3.267845 BFGS: 16 15:16:12 -61.765991 3.615515 BFGS: 17 15:16:12 -61.905139 3.972948 BFGS: 18 15:16:12 -62.054247 4.325152 BFGS: 19 15:16:12 -62.221969 4.688423 BFGS: 20 15:16:12 -62.426132 5.021906 BFGS: 21 15:16:12 -62.709354 5.358379 BFGS: 22 15:16:12 -63.149062 5.799623 BFGS: 23 15:16:12 -63.842085 6.316951 BFGS: 24 15:16:12 -64.871867 6.753667 BFGS: 25 15:16:12 -66.332951 7.026767 BFGS: 26 15:16:12 -68.250505 7.187839 BFGS: 27 15:16:13 -70.427977 7.214181 BFGS: 28 15:16:13 -72.851617 7.185823 BFGS: 29 15:16:13 -75.482240 7.090800 BFGS: 30 15:16:13 -78.306562 6.926980 BFGS: 31 15:16:13 -81.298389 7.117121 BFGS: 32 15:16:13 -84.418293 7.980973 BFGS: 33 15:16:13 -87.587088 8.520233 BFGS: 34 15:16:13 -90.463750 8.487901 BFGS: 35 15:16:13 -92.742357 8.544250 BFGS: 36 15:16:13 -94.418410 8.779405 BFGS: 37 15:16:13 -95.790302 8.967246 BFGS: 38 15:16:13 -96.950906 9.119595 BFGS: 39 15:16:13 -97.947302 9.236712 BFGS: 40 15:16:13 -98.823432 9.323123 BFGS: 41 15:16:13 -99.618873 9.384736 BFGS: 42 15:16:13 -100.362429 9.428516 BFGS: 43 15:16:13 -101.073927 9.460244 BFGS: 44 15:16:13 -101.767098 9.481362 BFGS: 45 15:16:13 -102.449509 9.501422 BFGS: 46 15:16:13 -103.125143 9.507214 BFGS: 47 15:16:13 -103.797677 9.524538 BFGS: 48 15:16:13 -104.468211 9.525726 BFGS: 49 15:16:13 -105.138815 9.542001 BFGS: 50 15:16:13 -105.808999 9.525214 BFGS: 51 15:16:13 -106.480976 9.502655 BFGS: 52 15:16:13 -107.155494 9.478168 BFGS: 53 15:16:13 -107.833389 9.447248 BFGS: 54 15:16:13 -108.516184 9.415094 BFGS: 55 15:16:13 -109.204358 9.371786 BFGS: 56 15:16:13 -109.899624 9.329392 BFGS: 57 15:16:13 -110.602610 9.285196 BFGS: 58 15:16:13 -111.313660 9.237598 BFGS: 59 15:16:13 -112.032337 9.196780 BFGS: 60 15:16:13 -112.770912 9.160756 BFGS: 61 15:16:13 -113.556879 9.152515 BFGS: 62 15:16:13 -114.454802 9.238872 BFGS: 63 15:16:13 -115.554224 9.482700 BFGS: 64 15:16:13 -116.873037 9.894123 BFGS: 65 15:16:13 -118.362032 10.399895 BFGS: 66 15:16:13 -119.998430 10.980408 BFGS: 67 15:16:13 -121.761427 11.607127 BFGS: 68 15:16:13 -123.626809 12.276516 BFGS: 69 15:16:13 -125.554774 12.941719 BFGS: 70 15:16:13 -127.523981 13.610906 BFGS: 71 15:16:13 -129.507992 14.260458 BFGS: 72 15:16:13 -131.496715 14.880862 BFGS: 73 15:16:13 -133.480547 15.476669 BFGS: 74 15:16:13 -135.455708 16.047030 BFGS: 75 15:16:13 -137.429751 16.593263 BFGS: 76 15:16:13 -139.394831 17.114007 BFGS: 77 15:16:13 -141.361057 17.619051 BFGS: 78 15:16:13 -143.326981 18.108472 BFGS: 79 15:16:13 -145.293804 18.571274 BFGS: 80 15:16:13 -147.268506 19.024226 BFGS: 81 15:16:14 -149.248437 19.447515 BFGS: 82 15:16:14 -151.227687 19.842739 BFGS: 83 15:16:14 -153.205940 20.180874 BFGS: 84 15:16:14 -155.161079 20.460858 BFGS: 85 15:16:14 -157.087028 20.684615 BFGS: 86 15:16:14 -158.964530 20.824603 BFGS: 87 15:16:14 -160.762300 20.862928 BFGS: 88 15:16:14 -162.460613 20.819111 BFGS: 89 15:16:14 -164.154029 20.690657 BFGS: 90 15:16:14 -165.668277 20.416167 BFGS: 91 15:16:14 -167.494576 20.065389 BFGS: 92 15:16:14 -168.823348 19.496147 BFGS: 93 15:16:14 -170.427983 18.810004 BFGS: 94 15:16:14 -171.791953 17.982866 BFGS: 95 15:16:14 -173.157266 17.050284 BFGS: 96 15:16:14 -174.376013 16.035213 BFGS: 97 15:16:14 -175.491065 14.978181 BFGS: 98 15:16:14 -176.458282 13.895301 BFGS: 99 15:16:14 -177.311446 12.835390 BFGS: 100 15:16:14 -178.043383 11.751664 BFGS: 101 15:16:14 -178.700659 10.689738 BFGS: 102 15:16:14 -179.276474 10.981628 BFGS: 103 15:16:14 -179.815796 11.419206 BFGS: 104 15:16:14 -180.301780 11.951335 BFGS: 105 15:16:14 -180.780873 12.320037 BFGS: 106 15:16:14 -181.217541 12.815816 BFGS: 107 15:16:14 -181.673072 13.096027 BFGS: 108 15:16:14 -182.087468 13.908944 BFGS: 109 15:16:15 -182.512806 14.642776 BFGS: 110 15:16:15 -182.950795 15.479355 BFGS: 111 15:16:15 -183.355874 16.336325 BFGS: 112 15:16:15 -183.808879 17.118162 BFGS: 113 15:16:15 -184.239218 17.975648 BFGS: 114 15:16:15 -184.699590 18.766137 BFGS: 115 15:16:15 -185.157991 19.587254 BFGS: 116 15:16:15 -185.631943 20.378684 BFGS: 117 15:16:15 -186.106906 21.185229 BFGS: 118 15:16:15 -186.583116 22.006052 BFGS: 119 15:16:15 -187.064117 22.840671 BFGS: 120 15:16:15 -187.560130 23.681416 BFGS: 121 15:16:15 -188.085523 24.514227 BFGS: 122 15:16:15 -188.602822 25.362761 BFGS: 123 15:16:15 -189.096353 26.202532 BFGS: 124 15:16:16 -189.561817 26.995178 BFGS: 125 15:16:16 -190.203929 27.443803 BFGS: 126 15:16:16 -190.857294 27.691795 BFGS: 127 15:16:16 -191.655314 27.647761 BFGS: 128 15:16:16 -192.650484 27.187838 BFGS: 129 15:16:16 -193.781512 26.572276 BFGS: 130 15:16:16 -195.031306 25.794437 BFGS: 131 15:16:16 -196.380018 24.890059 BFGS: 132 15:16:16 -197.824559 23.840587 BFGS: 133 15:16:16 -199.470720 22.532011 BFGS: 134 15:16:16 -201.180269 20.945485 BFGS: 135 15:16:16 -202.817206 20.016473 BFGS: 136 15:16:16 -204.298607 20.027090 BFGS: 137 15:16:16 -205.765206 20.027094 BFGS: 138 15:16:16 -207.245101 19.937394 BFGS: 139 15:16:17 -208.756729 19.735660 BFGS: 140 15:16:17 -210.317140 19.476752 BFGS: 141 15:16:17 -211.951524 18.884566 BFGS: 142 15:16:17 -213.482307 18.066401 BFGS: 143 15:16:17 -214.772690 17.054358 BFGS: 144 15:16:17 -215.845737 16.083258 BFGS: 145 15:16:17 -216.813124 15.295972 BFGS: 146 15:16:17 -217.826530 14.365979 BFGS: 147 15:16:17 -218.846501 14.056698 BFGS: 148 15:16:17 -219.964002 14.016923 BFGS: 149 15:16:18 -221.184890 13.969649 BFGS: 150 15:16:18 -222.535984 13.906420 BFGS: 151 15:16:18 -224.029565 13.843499 BFGS: 152 15:16:18 -225.680197 13.780635 BFGS: 153 15:16:18 -227.498796 14.354864 BFGS: 154 15:16:18 -229.500687 15.026636 BFGS: 155 15:16:18 -231.694251 15.684671 BFGS: 156 15:16:18 -234.091927 16.332551 BFGS: 157 15:16:18 -236.701464 16.960541 BFGS: 158 15:16:18 -239.527185 17.577676 BFGS: 159 15:16:18 -242.573778 18.188052 BFGS: 160 15:16:19 -245.845802 18.789397 BFGS: 161 15:16:19 -249.341366 21.538589 BFGS: 162 15:16:19 -253.064739 24.698575 BFGS: 163 15:16:19 -257.009435 27.868203 BFGS: 164 15:16:19 -261.178058 30.989541 BFGS: 165 15:16:19 -265.561383 34.094897 BFGS: 166 15:16:19 -270.153776 37.229133 BFGS: 167 15:16:19 -274.944044 40.311511 BFGS: 168 15:16:19 -279.921446 43.235330 BFGS: 169 15:16:19 -284.961961 45.960554 BFGS: 170 15:16:20 -290.029838 48.518946 BFGS: 171 15:16:20 -295.102664 50.728808 BFGS: 172 15:16:20 -300.154490 52.634155 BFGS: 173 15:16:20 -305.158581 54.190147 BFGS: 174 15:16:20 -310.087172 55.326777 BFGS: 175 15:16:20 -314.920646 55.939962 BFGS: 176 15:16:20 -319.684005 56.101438 BFGS: 177 15:16:20 -324.380636 55.524828 BFGS: 178 15:16:20 -329.048473 54.134986 BFGS: 179 15:16:21 -333.681617 51.443832 BFGS: 180 15:16:21 -338.308022 47.205558 BFGS: 181 15:16:21 -342.848805 40.283269 BFGS: 182 15:16:21 -347.271233 30.724875 BFGS: 183 15:16:21 -351.314237 24.194247 BFGS: 184 15:16:21 -354.502517 24.421028 BFGS: 185 15:16:21 -357.396256 24.314568 BFGS: 186 15:16:21 -359.744663 23.359194 BFGS: 187 15:16:22 -361.996519 22.243857 BFGS: 188 15:16:22 -363.930624 20.296681 BFGS: 189 15:16:22 -365.005302 19.506258 BFGS: 190 15:16:22 -366.108693 18.427053 BFGS: 191 15:16:22 -367.086088 17.500782 BFGS: 192 15:16:22 -368.120113 16.125196 BFGS: 193 15:16:22 -369.125964 14.906354 BFGS: 194 15:16:22 -370.203961 13.429875 BFGS: 195 15:16:23 -371.288715 12.176006 BFGS: 196 15:16:23 -372.314458 14.100144 BFGS: 197 15:16:23 -373.277540 15.026237 BFGS: 198 15:16:23 -374.184056 15.237986 BFGS: 199 15:16:23 -375.028858 13.637645 BFGS: 200 15:16:23 -375.753801 11.699278 BFGS: 201 15:16:23 -376.156999 10.843104 BFGS: 202 15:16:23 -376.327995 10.357968 BFGS: 203 15:16:24 -376.916847 7.351513 BFGS: 204 15:16:24 -377.132751 7.186799 BFGS: 205 15:16:24 -377.387242 7.060493 BFGS: 206 15:16:24 -377.876497 8.038707 BFGS: 207 15:16:24 -378.411096 9.007087 BFGS: 208 15:16:24 -378.980076 9.843214 BFGS: 209 15:16:24 -379.573246 10.294271 BFGS: 210 15:16:25 -380.180327 10.536796 BFGS: 211 15:16:25 -380.783454 10.532649 BFGS: 212 15:16:25 -381.363031 10.292144 BFGS: 213 15:16:25 -381.887066 9.796723 BFGS: 214 15:16:25 -382.314366 9.030925 BFGS: 215 15:16:25 -382.591729 7.937736 BFGS: 216 15:16:25 -382.669005 7.223304 BFGS: 217 15:16:26 -382.712261 6.876814 BFGS: 218 15:16:26 -382.757476 6.539871 BFGS: 219 15:16:26 -382.782203 6.438072 BFGS: 220 15:16:26 -382.828654 7.046536 BFGS: 221 15:16:26 -382.873952 7.625518 BFGS: 222 15:16:26 -383.066108 10.916838 BFGS: 223 15:16:26 -383.371934 11.055492 BFGS: 224 15:16:27 -384.079260 10.863193 BFGS: 225 15:16:27 -384.742886 6.453636 BFGS: 226 15:16:27 -385.309326 6.821931 BFGS: 227 15:16:27 -385.690494 7.891789 BFGS: 228 15:16:27 -385.823663 8.564076 BFGS: 229 15:16:27 -385.884723 10.374451 BFGS: 230 15:16:27 -385.910263 12.909501 BFGS: 231 15:16:27 -385.917538 12.858748 BFGS: 232 15:16:28 -385.990138 13.563270 BFGS: 233 15:16:28 -386.184185 14.530200 BFGS: 234 15:16:28 -386.535480 15.189027 BFGS: 235 15:16:28 -387.063889 15.245567 BFGS: 236 15:16:28 -387.808159 14.369309 BFGS: 237 15:16:28 -388.715970 12.607697 BFGS: 238 15:16:28 -389.750709 9.174387 BFGS: 239 15:16:29 -390.671307 3.947311 BFGS: 240 15:16:29 -391.120016 2.505841 BFGS: 241 15:16:29 -391.333779 1.812155 BFGS: 242 15:16:29 -391.367639 1.807814 BFGS: 243 15:16:29 -391.369212 1.790717 BFGS: 244 15:16:29 -391.369966 1.775135 BFGS: 245 15:16:29 -391.370259 1.770232 BFGS: 246 15:16:29 -391.371477 1.754717 BFGS: 247 15:16:30 -391.373868 1.732291 BFGS: 248 15:16:30 -391.380706 1.681846 BFGS: 249 15:16:30 -391.397316 1.580554 BFGS: 250 15:16:30 -391.437588 1.366728 BFGS: 251 15:16:30 -391.520372 1.175653 BFGS: 252 15:16:30 -391.642147 1.122120 BFGS: 253 15:16:30 -391.730910 0.682545 BFGS: 254 15:16:30 -391.756835 0.450962 BFGS: 255 15:16:31 -391.759675 0.508412 BFGS: 256 15:16:31 -391.759803 0.502871 BFGS: 257 15:16:31 -391.759856 0.495390 BFGS: 258 15:16:31 -391.759875 0.491170 BFGS: 259 15:16:31 -391.759883 0.488353 BFGS: 260 15:16:31 -391.759886 0.486685 BFGS: 261 15:16:31 -391.759887 0.485752 BFGS: 262 15:16:31 -391.759887 0.484952 BFGS: 263 15:16:32 -391.759887 0.484870 BFGS: 264 15:16:32 -391.759888 0.484001 BFGS: 265 15:16:32 -391.759889 0.483180 BFGS: 266 15:16:32 -391.759893 0.481471 BFGS: 267 15:16:32 -391.759902 0.478885 BFGS: 268 15:16:32 -391.759927 0.474434 BFGS: 269 15:16:32 -391.759991 0.466972 BFGS: 270 15:16:32 -391.760158 0.453961 BFGS: 271 15:16:33 -391.760591 0.433967 BFGS: 272 15:16:33 -391.761690 0.416439 BFGS: 273 15:16:33 -391.764345 0.375709 BFGS: 274 15:16:33 -391.770043 0.410907 BFGS: 275 15:16:33 -391.779231 0.379824 BFGS: 276 15:16:33 -391.787777 0.223423 BFGS: 277 15:16:33 -391.791290 0.062701 BFGS: 278 15:16:34 -391.791704 0.009929 BFGS: 279 15:16:34 -391.791719 0.001445 BFGS: 280 15:16:34 -391.791719 0.000451 BFGS: 281 15:16:34 -391.791719 0.000096 BFGS: 282 15:16:34 -391.791719 0.000019 BFGS: 283 15:16:34 -391.791719 0.000002 BFGS: 284 15:16:34 -391.791719 0.000000 BFGS: 285 15:16:34 -391.791719 0.000000 BFGS: 286 15:16:35 -391.791719 0.000000 BFGS: 287 15:16:35 -391.791719 0.000000 Minimization converged after 287 steps. Maximum force component: 5.7246313102756775e-09 eV/Angstrom Maximum stress component: 1.9204964961279116e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37663778 0.75 0.49841808] [0.12336222 0.25 0.99841808] [0.62336222 0.25 0.00158192] [0.87663778 0.75 0.50158192] [0.62299355 0.25 0.66279537] [0.87700645 0.75 0.16279537] [0.37700645 0.75 0.83720463] [0.12299355 0.25 0.33720463] [0.63115594 0.25 0.33451214] [0.86884406 0.75 0.83451214] [0.36884406 0.75 0.16548786] [0.13115594 0.25 0.66548786]] cellpar = Cell([4.105444032444874, 2.0591581640081764, 8.630426319773786]) forces = [[-1.53687076e-09 -2.84592400e-09 5.72463131e-09] [ 1.53687076e-09 2.84592400e-09 5.72463131e-09] [ 1.53687076e-09 -2.84592400e-09 -5.72463131e-09] [-1.53687076e-09 2.84592400e-09 -5.72463131e-09] [ 1.42060551e-09 -1.87193478e-09 -5.25856499e-09] [-1.42060551e-09 1.87193478e-09 -5.25856499e-09] [-1.42060551e-09 -1.87193478e-09 5.25856499e-09] [ 1.42060551e-09 1.87193478e-09 5.25856499e-09] [-1.64495923e-09 -2.90417996e-09 2.70805410e-09] [ 1.64495923e-09 2.90417996e-09 2.70805410e-09] [ 1.64495923e-09 -2.90417996e-09 -2.70805410e-09] [-1.64495923e-09 2.90417996e-09 -2.70805410e-09]] stress = [ 1.92049650e-10 -5.20229017e-11 -1.61220125e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.649309907266414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_19_2a_a, while relaxed is A2B_oP12_62_2c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.