element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 10:47:09 387.874546 963.752973 BFGS: 1 10:47:09 234.490697 488.119768 BFGS: 2 10:47:09 223.599332 466.171085 BFGS: 3 10:47:09 207.166419 425.421582 BFGS: 4 10:47:09 192.634154 391.670648 BFGS: 5 10:47:10 179.599208 361.522330 BFGS: 6 10:47:10 167.697330 334.230047 BFGS: 7 10:47:10 156.793569 309.433203 BFGS: 8 10:47:10 146.841545 286.997554 BFGS: 9 10:47:10 137.690616 266.534221 BFGS: 10 10:47:10 129.293202 247.944670 BFGS: 11 10:47:10 121.607602 231.099009 BFGS: 12 10:47:11 114.526563 215.710997 BFGS: 13 10:47:11 107.972174 201.576198 BFGS: 14 10:47:11 101.884371 188.539038 BFGS: 15 10:47:11 96.214779 176.475587 BFGS: 16 10:47:11 90.921838 165.264454 BFGS: 17 10:47:11 85.997896 154.922829 BFGS: 18 10:47:11 81.406099 145.353462 BFGS: 19 10:47:11 77.118021 136.497170 BFGS: 20 10:47:11 73.138545 128.355299 BFGS: 21 10:47:11 69.432711 120.839138 BFGS: 22 10:47:11 65.971871 113.876726 BFGS: 23 10:47:12 62.730237 107.408496 BFGS: 24 10:47:12 59.714673 101.455350 BFGS: 25 10:47:12 56.902355 95.960512 BFGS: 26 10:47:12 54.271996 90.871531 BFGS: 27 10:47:12 51.805672 86.144550 BFGS: 28 10:47:12 49.488090 81.742429 BFGS: 29 10:47:12 47.306068 77.633385 BFGS: 30 10:47:12 45.248134 73.789959 BFGS: 31 10:47:12 43.304225 70.188245 BFGS: 32 10:47:12 41.465458 66.807278 BFGS: 33 10:47:12 39.723939 63.628563 BFGS: 34 10:47:12 38.072617 60.635697 BFGS: 35 10:47:13 36.505168 57.814056 BFGS: 36 10:47:13 35.015567 55.150554 BFGS: 37 10:47:13 33.597991 52.636770 BFGS: 38 10:47:13 32.247796 50.261603 BFGS: 39 10:47:13 30.960776 48.014773 BFGS: 40 10:47:13 29.733089 45.887048 BFGS: 41 10:47:13 28.561221 43.870095 BFGS: 42 10:47:13 27.441714 41.949679 BFGS: 43 10:47:13 26.372204 40.127403 BFGS: 44 10:47:13 25.350118 38.399532 BFGS: 45 10:47:13 24.372760 36.759661 BFGS: 46 10:47:13 23.437648 35.201968 BFGS: 47 10:47:14 22.542489 33.721140 BFGS: 48 10:47:14 21.685164 32.312321 BFGS: 49 10:47:14 20.863707 30.971054 BFGS: 50 10:47:14 20.076295 29.693246 BFGS: 51 10:47:14 19.321232 28.475125 BFGS: 52 10:47:14 18.596939 27.313209 BFGS: 53 10:47:14 17.901944 26.204280 BFGS: 54 10:47:14 17.234874 25.145356 BFGS: 55 10:47:14 16.594441 24.133671 BFGS: 56 10:47:14 15.979442 23.166652 BFGS: 57 10:47:14 15.388750 22.241907 BFGS: 58 10:47:15 14.821306 21.357206 BFGS: 59 10:47:15 14.276114 20.510466 BFGS: 60 10:47:15 13.752238 19.699743 BFGS: 61 10:47:15 13.248796 18.923214 BFGS: 62 10:47:15 12.764957 18.179176 BFGS: 63 10:47:15 12.299937 17.466029 BFGS: 64 10:47:15 11.852995 16.782270 BFGS: 65 10:47:15 11.423429 16.126489 BFGS: 66 10:47:15 11.010575 15.497356 BFGS: 67 10:47:15 10.613807 14.893621 BFGS: 68 10:47:16 10.232526 14.314103 BFGS: 69 10:47:16 9.866168 13.757691 BFGS: 70 10:47:16 9.514195 13.223332 BFGS: 71 10:47:16 9.176096 12.710032 BFGS: 72 10:47:16 8.851385 12.216851 BFGS: 73 10:47:16 8.539599 11.742897 BFGS: 74 10:47:16 8.240296 11.287327 BFGS: 75 10:47:16 7.953055 10.849339 BFGS: 76 10:47:16 7.677476 10.428173 BFGS: 77 10:47:16 7.413174 10.023106 BFGS: 78 10:47:17 7.159781 9.633451 BFGS: 79 10:47:17 6.916949 9.258553 BFGS: 80 10:47:17 6.684045 8.906337 BFGS: 81 10:47:17 6.459999 8.574420 BFGS: 82 10:47:17 6.244694 8.256664 BFGS: 83 10:47:17 6.037797 7.952399 BFGS: 84 10:47:17 5.838997 7.660991 BFGS: 85 10:47:17 5.647995 7.381842 BFGS: 86 10:47:17 5.464505 7.114383 BFGS: 87 10:47:18 5.288257 6.858075 BFGS: 88 10:47:18 5.118991 6.612408 BFGS: 89 10:47:18 4.956461 6.376897 BFGS: 90 10:47:18 4.800430 6.151081 BFGS: 91 10:47:18 4.650674 5.934523 BFGS: 92 10:47:18 4.506976 5.726807 BFGS: 93 10:47:18 4.369130 5.527537 BFGS: 94 10:47:19 4.236939 5.336338 BFGS: 95 10:47:19 4.110213 5.152851 BFGS: 96 10:47:19 3.988705 4.976734 BFGS: 97 10:47:19 3.871404 4.807936 BFGS: 98 10:47:19 3.758204 4.646727 BFGS: 99 10:47:19 3.648929 4.492724 BFGS: 100 10:47:19 3.543415 4.345565 BFGS: 101 10:47:19 3.441504 4.204908 BFGS: 102 10:47:19 3.343049 4.070430 BFGS: 103 10:47:20 3.247906 3.941824 BFGS: 104 10:47:20 3.155942 3.818801 BFGS: 105 10:47:20 3.067027 3.701086 BFGS: 106 10:47:20 2.981041 3.588420 BFGS: 107 10:47:20 2.897866 3.480556 BFGS: 108 10:47:20 2.817392 3.377262 BFGS: 109 10:47:20 2.739514 3.278316 BFGS: 110 10:47:20 2.664131 3.183509 BFGS: 111 10:47:20 2.591148 3.092642 BFGS: 112 10:47:20 2.520473 3.005527 BFGS: 113 10:47:20 2.452019 2.921985 BFGS: 114 10:47:20 2.385704 2.841847 BFGS: 115 10:47:21 2.321448 2.764951 BFGS: 116 10:47:21 2.259176 2.691146 BFGS: 117 10:47:21 2.198815 2.620286 BFGS: 118 10:47:21 2.140296 2.552233 BFGS: 119 10:47:21 2.083554 2.486857 BFGS: 120 10:47:21 2.028526 2.424033 BFGS: 121 10:47:21 1.975151 2.363643 BFGS: 122 10:47:21 1.923372 2.305575 BFGS: 123 10:47:21 1.873134 2.249722 BFGS: 124 10:47:21 1.824385 2.195984 BFGS: 125 10:47:21 1.777073 2.144262 BFGS: 126 10:47:21 1.731151 2.094466 BFGS: 127 10:47:21 1.686572 2.046508 BFGS: 128 10:47:22 1.643293 2.000306 BFGS: 129 10:47:22 1.601271 1.955779 BFGS: 130 10:47:22 1.560465 1.912854 BFGS: 131 10:47:22 1.520822 1.868645 BFGS: 132 10:47:22 1.482189 1.822123 BFGS: 133 10:47:22 1.444522 1.777133 BFGS: 134 10:47:22 1.407789 1.733609 BFGS: 135 10:47:22 1.371960 1.691487 BFGS: 136 10:47:22 1.337006 1.650705 BFGS: 137 10:47:22 1.302899 1.611207 BFGS: 138 10:47:22 1.269611 1.572938 BFGS: 139 10:47:23 1.237119 1.535846 BFGS: 140 10:47:23 1.205396 1.499879 BFGS: 141 10:47:23 1.174420 1.464992 BFGS: 142 10:47:23 1.144169 1.431139 BFGS: 143 10:47:23 1.114620 1.398277 BFGS: 144 10:47:23 1.085754 1.366365 BFGS: 145 10:47:23 1.057550 1.335364 BFGS: 146 10:47:23 1.029990 1.305236 BFGS: 147 10:47:23 1.003055 1.275946 BFGS: 148 10:47:24 0.976728 1.247460 BFGS: 149 10:47:24 0.950993 1.219745 BFGS: 150 10:47:24 0.925833 1.192772 BFGS: 151 10:47:24 0.901232 1.166510 BFGS: 152 10:47:24 0.877177 1.140931 BFGS: 153 10:47:24 0.853653 1.116009 BFGS: 154 10:47:24 0.830646 1.091718 BFGS: 155 10:47:24 0.808144 1.068033 BFGS: 156 10:47:24 0.786133 1.044932 BFGS: 157 10:47:24 0.764601 1.022391 BFGS: 158 10:47:24 0.743537 1.000390 BFGS: 159 10:47:24 0.722930 0.978908 BFGS: 160 10:47:25 0.702768 0.957926 BFGS: 161 10:47:25 0.683042 0.937426 BFGS: 162 10:47:25 0.663741 0.917389 BFGS: 163 10:47:25 0.644856 0.897798 BFGS: 164 10:47:25 0.626377 0.878638 BFGS: 165 10:47:25 0.608296 0.859893 BFGS: 166 10:47:25 0.590604 0.841548 BFGS: 167 10:47:25 0.573292 0.823589 BFGS: 168 10:47:25 0.556353 0.806002 BFGS: 169 10:47:25 0.539778 0.788775 BFGS: 170 10:47:25 0.523561 0.771894 BFGS: 171 10:47:25 0.507694 0.755348 BFGS: 172 10:47:25 0.492169 0.739125 BFGS: 173 10:47:26 0.476982 0.723216 BFGS: 174 10:47:26 0.462124 0.707608 BFGS: 175 10:47:26 0.447589 0.692293 BFGS: 176 10:47:26 0.433372 0.677260 BFGS: 177 10:47:26 0.419467 0.662500 BFGS: 178 10:47:26 0.405867 0.648005 BFGS: 179 10:47:26 0.392568 0.633765 BFGS: 180 10:47:26 0.379563 0.619774 BFGS: 181 10:47:26 0.366849 0.606023 BFGS: 182 10:47:26 0.354419 0.592504 BFGS: 183 10:47:26 0.342270 0.579211 BFGS: 184 10:47:26 0.330396 0.566137 BFGS: 185 10:47:27 0.318792 0.553275 BFGS: 186 10:47:27 0.307455 0.540618 BFGS: 187 10:47:27 0.296380 0.528161 BFGS: 188 10:47:27 0.285562 0.515897 BFGS: 189 10:47:27 0.274999 0.503822 BFGS: 190 10:47:27 0.264685 0.491930 BFGS: 191 10:47:27 0.254617 0.480215 BFGS: 192 10:47:27 0.244792 0.468672 BFGS: 193 10:47:27 0.235205 0.457298 BFGS: 194 10:47:27 0.225854 0.446086 BFGS: 195 10:47:27 0.216735 0.435033 BFGS: 196 10:47:28 0.207844 0.424135 BFGS: 197 10:47:28 0.199178 0.413387 BFGS: 198 10:47:28 0.190734 0.402785 BFGS: 199 10:47:28 0.182510 0.392326 BFGS: 200 10:47:28 0.174502 0.382005 BFGS: 201 10:47:28 0.166707 0.371820 BFGS: 202 10:47:28 0.159122 0.361767 BFGS: 203 10:47:28 0.151745 0.351843 BFGS: 204 10:47:28 0.144572 0.342044 BFGS: 205 10:47:28 0.137603 0.332367 BFGS: 206 10:47:28 0.130832 0.322810 BFGS: 207 10:47:28 0.124259 0.313370 BFGS: 208 10:47:29 0.117881 0.304043 BFGS: 209 10:47:29 0.111696 0.294828 BFGS: 210 10:47:29 0.105700 0.285722 BFGS: 211 10:47:29 0.099892 0.276721 BFGS: 212 10:47:29 0.094270 0.267825 BFGS: 213 10:47:29 0.088831 0.259030 BFGS: 214 10:47:29 0.083573 0.250334 BFGS: 215 10:47:29 0.078495 0.241736 BFGS: 216 10:47:29 0.073594 0.233233 BFGS: 217 10:47:29 0.068868 0.224823 BFGS: 218 10:47:29 0.064315 0.216503 BFGS: 219 10:47:29 0.059934 0.208274 BFGS: 220 10:47:29 0.055721 0.200131 BFGS: 221 10:47:30 0.051677 0.192075 BFGS: 222 10:47:30 0.047798 0.184102 BFGS: 223 10:47:30 0.044084 0.176211 BFGS: 224 10:47:30 0.040531 0.168402 BFGS: 225 10:47:30 0.037140 0.160671 BFGS: 226 10:47:30 0.033907 0.153018 BFGS: 227 10:47:30 0.030832 0.145441 BFGS: 228 10:47:30 0.027912 0.137939 BFGS: 229 10:47:30 0.025147 0.130511 BFGS: 230 10:47:30 0.022534 0.123154 BFGS: 231 10:47:30 0.020073 0.115868 BFGS: 232 10:47:30 0.017761 0.108652 BFGS: 233 10:47:31 0.015597 0.101504 BFGS: 234 10:47:31 0.013580 0.094423 BFGS: 235 10:47:31 0.011708 0.087408 BFGS: 236 10:47:31 0.009980 0.080458 BFGS: 237 10:47:31 0.008395 0.073571 BFGS: 238 10:47:31 0.006952 0.066747 BFGS: 239 10:47:31 0.005648 0.059985 BFGS: 240 10:47:31 0.004483 0.053283 BFGS: 241 10:47:31 0.003455 0.046641 BFGS: 242 10:47:31 0.002563 0.040058 BFGS: 243 10:47:31 0.001806 0.033532 BFGS: 244 10:47:31 0.001183 0.027064 BFGS: 245 10:47:32 0.000693 0.020651 BFGS: 246 10:47:32 0.000334 0.014293 BFGS: 247 10:47:32 0.000105 0.007990 BFGS: 248 10:47:32 0.000005 0.001740 BFGS: 249 10:47:32 0.000000 0.000010 BFGS: 250 10:47:32 0.000000 0.000000 BFGS: 251 10:47:32 0.000000 0.000000 Minimization converged after 251 steps. Maximum force component: 3.5728995519756956e-14 eV/Angstrom Maximum stress component: 2.226069721108983e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.60641028] [0.66666666 0.33333334 0.10641028] [0.66666666 0.33333334 0.39358972] [0.33333333 0.66666667 0.89358972]] cellpar = Cell([[10.317330959042243, -9.798607172099861e-19, -9.115339584323e-33], [-5.1586654795211215, 8.935070709782249, -2.1884696185116062e-33], [-3.0953926994405676e-33, -5.508462413915951e-32, 19.151788669288273]]) forces = [[ 6.22499051e-47 1.35370194e-46 -3.57289955e-14] [ 6.24954102e-47 1.31001264e-46 -3.57289955e-14] [-6.24954102e-47 -1.31001264e-46 3.57289955e-14] [-6.22499051e-47 -1.35370194e-46 3.57289955e-14]] stress = [-3.00916931e-48 -3.00916931e-48 -2.22606972e-16 -1.04038150e-48 3.28522277e-49 -8.14273238e-64] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0