element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 20:00:50 433.114849 118.356689 BFGS: 1 20:00:50 415.810335 112.675442 BFGS: 2 20:00:51 399.552817 107.458143 BFGS: 3 20:00:51 383.972682 102.454418 BFGS: 4 20:00:51 369.064482 97.691514 BFGS: 5 20:00:51 354.930515 93.119618 BFGS: 6 20:00:51 341.518217 88.739500 BFGS: 7 20:00:51 328.754919 84.681357 BFGS: 8 20:00:51 316.527695 80.781679 BFGS: 9 20:00:51 304.785851 77.015416 BFGS: 10 20:00:51 293.577519 73.571242 BFGS: 11 20:00:52 283.194785 70.456097 BFGS: 12 20:00:52 273.495245 67.490836 BFGS: 13 20:00:52 264.372383 64.654118 BFGS: 14 20:00:52 255.550349 62.042873 BFGS: 15 20:00:52 246.945049 59.562052 BFGS: 16 20:00:52 238.499336 57.128920 BFGS: 17 20:00:52 230.253567 54.801427 BFGS: 18 20:00:52 222.237943 52.507347 BFGS: 19 20:00:52 214.569658 50.280899 BFGS: 20 20:00:52 207.264727 48.128089 BFGS: 21 20:00:53 200.298415 46.090361 BFGS: 22 20:00:53 193.601024 44.149316 BFGS: 23 20:00:53 187.144108 42.267107 BFGS: 24 20:00:53 180.971848 40.457829 BFGS: 25 20:00:53 175.110309 38.885022 BFGS: 26 20:00:53 169.426176 37.370665 BFGS: 27 20:00:53 163.993088 35.903820 BFGS: 28 20:00:53 158.797703 34.511509 BFGS: 29 20:00:53 153.833091 33.199876 BFGS: 30 20:00:53 149.030844 31.919642 BFGS: 31 20:00:54 144.383297 30.751121 BFGS: 32 20:00:54 139.907292 29.663199 BFGS: 33 20:00:54 135.613476 28.630584 BFGS: 34 20:00:54 131.472153 27.680458 BFGS: 35 20:00:54 127.454395 26.768724 BFGS: 36 20:00:54 123.555233 25.878281 BFGS: 37 20:00:54 119.773318 25.008636 BFGS: 38 20:00:54 116.107190 24.159292 BFGS: 39 20:00:54 112.553430 23.369419 BFGS: 40 20:00:54 109.121255 22.602528 BFGS: 41 20:00:55 105.807838 21.855410 BFGS: 42 20:00:55 102.609606 21.127335 BFGS: 43 20:00:55 99.523166 20.417607 BFGS: 44 20:00:55 96.545283 19.725570 BFGS: 45 20:00:55 93.672876 19.050598 BFGS: 46 20:00:55 90.902658 18.394371 BFGS: 47 20:00:55 88.222632 17.755758 BFGS: 48 20:00:55 85.620917 17.169275 BFGS: 49 20:00:55 83.093765 16.638420 BFGS: 50 20:00:55 80.644123 16.118091 BFGS: 51 20:00:56 78.287400 15.611694 BFGS: 52 20:00:56 76.019871 15.118621 BFGS: 53 20:00:56 73.838060 14.638305 BFGS: 54 20:00:56 71.738718 14.170216 BFGS: 55 20:00:56 69.718798 13.713858 BFGS: 56 20:00:56 67.775439 13.268764 BFGS: 57 20:00:56 65.905948 12.834498 BFGS: 58 20:00:56 64.107787 12.410646 BFGS: 59 20:00:56 62.378558 11.996819 BFGS: 60 20:00:56 60.715995 11.592651 BFGS: 61 20:00:56 59.117248 11.204737 BFGS: 62 20:00:57 57.570806 10.831167 BFGS: 63 20:00:57 56.069939 10.464350 BFGS: 64 20:00:57 54.614209 10.104155 BFGS: 65 20:00:57 53.203168 9.750450 BFGS: 66 20:00:57 51.836359 9.403106 BFGS: 67 20:00:57 50.513317 9.061997 BFGS: 68 20:00:57 49.231047 8.751483 BFGS: 69 20:00:57 47.982611 8.446110 BFGS: 70 20:00:57 46.765740 8.185769 BFGS: 71 20:00:57 45.566726 7.968863 BFGS: 72 20:00:57 44.400089 7.755297 BFGS: 73 20:00:58 43.276689 7.547185 BFGS: 74 20:00:58 42.192165 7.344032 BFGS: 75 20:00:58 41.143286 7.159780 BFGS: 76 20:00:58 40.120664 6.990265 BFGS: 77 20:00:58 39.119710 6.823763 BFGS: 78 20:00:58 38.140106 6.660207 BFGS: 79 20:00:58 37.181541 6.499532 BFGS: 80 20:00:58 36.243708 6.341674 BFGS: 81 20:00:58 35.326307 6.186572 BFGS: 82 20:00:58 34.429041 6.034164 BFGS: 83 20:00:59 33.551618 5.884391 BFGS: 84 20:00:59 32.693754 5.737197 BFGS: 85 20:00:59 31.855166 5.592526 BFGS: 86 20:00:59 31.035578 5.450321 BFGS: 87 20:00:59 30.234718 5.310531 BFGS: 88 20:00:59 29.452258 5.178201 BFGS: 89 20:00:59 28.686861 5.064206 BFGS: 90 20:00:59 27.938796 4.952261 BFGS: 91 20:00:59 27.207742 4.842317 BFGS: 92 20:00:59 26.493386 4.734326 BFGS: 93 20:00:59 25.795422 4.628241 BFGS: 94 20:01:00 25.113552 4.524018 BFGS: 95 20:01:00 24.447485 4.421613 BFGS: 96 20:01:00 23.796938 4.320983 BFGS: 97 20:01:00 23.161634 4.222087 BFGS: 98 20:01:00 22.541301 4.124885 BFGS: 99 20:01:00 21.935676 4.029338 BFGS: 100 20:01:00 21.344500 3.935408 BFGS: 101 20:01:00 20.767522 3.843059 BFGS: 102 20:01:00 20.204496 3.752256 BFGS: 103 20:01:00 19.655181 3.662963 BFGS: 104 20:01:01 19.119341 3.575147 BFGS: 105 20:01:01 18.596748 3.488776 BFGS: 106 20:01:01 18.087176 3.403816 BFGS: 107 20:01:01 17.590407 3.320239 BFGS: 108 20:01:01 17.106225 3.238013 BFGS: 109 20:01:01 16.634421 3.157109 BFGS: 110 20:01:01 16.174789 3.077499 BFGS: 111 20:01:01 15.727129 2.999156 BFGS: 112 20:01:01 15.291243 2.922052 BFGS: 113 20:01:01 14.866941 2.846161 BFGS: 114 20:01:01 14.454033 2.771457 BFGS: 115 20:01:02 14.052335 2.697916 BFGS: 116 20:01:02 13.661668 2.625514 BFGS: 117 20:01:02 13.281855 2.554226 BFGS: 118 20:01:02 12.912665 2.485492 BFGS: 119 20:01:02 12.552768 2.421518 BFGS: 120 20:01:02 12.201304 2.358464 BFGS: 121 20:01:02 11.858164 2.296313 BFGS: 122 20:01:02 11.523238 2.235048 BFGS: 123 20:01:02 11.196422 2.174653 BFGS: 124 20:01:02 10.877610 2.115112 BFGS: 125 20:01:02 10.566700 2.059140 BFGS: 126 20:01:03 10.263593 2.012574 BFGS: 127 20:01:03 9.968188 1.966602 BFGS: 128 20:01:03 9.680389 1.921214 BFGS: 129 20:01:03 9.400102 1.876398 BFGS: 130 20:01:03 9.127231 1.832145 BFGS: 131 20:01:03 8.862395 1.788562 BFGS: 132 20:01:03 8.605625 1.745664 BFGS: 133 20:01:03 8.356761 1.703437 BFGS: 134 20:01:03 8.115652 1.661865 BFGS: 135 20:01:03 7.882146 1.620936 BFGS: 136 20:01:03 7.656098 1.580636 BFGS: 137 20:01:03 7.437364 1.540952 BFGS: 138 20:01:03 7.225803 1.501871 BFGS: 139 20:01:04 7.021278 1.463380 BFGS: 140 20:01:04 6.823655 1.425468 BFGS: 141 20:01:04 6.632801 1.388348 BFGS: 142 20:01:04 6.447349 1.357711 BFGS: 143 20:01:04 6.265636 1.327472 BFGS: 144 20:01:04 6.087617 1.297626 BFGS: 145 20:01:04 5.913248 1.268164 BFGS: 146 20:01:04 5.742484 1.239081 BFGS: 147 20:01:04 5.575283 1.210370 BFGS: 148 20:01:04 5.411604 1.182024 BFGS: 149 20:01:04 5.251404 1.154039 BFGS: 150 20:01:04 5.094643 1.126407 BFGS: 151 20:01:05 4.941280 1.099122 BFGS: 152 20:01:05 4.791277 1.072180 BFGS: 153 20:01:05 4.644594 1.045574 BFGS: 154 20:01:05 4.501193 1.019299 BFGS: 155 20:01:05 4.361037 0.993350 BFGS: 156 20:01:05 4.224088 0.967720 BFGS: 157 20:01:05 4.090311 0.942405 BFGS: 158 20:01:05 3.959668 0.917400 BFGS: 159 20:01:05 3.832126 0.892700 BFGS: 160 20:01:05 3.707649 0.868299 BFGS: 161 20:01:05 3.586203 0.844193 BFGS: 162 20:01:05 3.467754 0.820378 BFGS: 163 20:01:06 3.352270 0.796849 BFGS: 164 20:01:06 3.239718 0.773600 BFGS: 165 20:01:06 3.130065 0.750628 BFGS: 166 20:01:06 3.023280 0.727929 BFGS: 167 20:01:06 2.919333 0.705497 BFGS: 168 20:01:06 2.818192 0.683329 BFGS: 169 20:01:06 2.719828 0.661421 BFGS: 170 20:01:06 2.624210 0.639768 BFGS: 171 20:01:06 2.531311 0.618367 BFGS: 172 20:01:06 2.441100 0.597494 BFGS: 173 20:01:06 2.353550 0.580607 BFGS: 174 20:01:06 2.268634 0.563903 BFGS: 175 20:01:06 2.186323 0.547381 BFGS: 176 20:01:07 2.106592 0.531037 BFGS: 177 20:01:07 2.029413 0.514868 BFGS: 178 20:01:07 1.954760 0.498872 BFGS: 179 20:01:07 1.882609 0.483045 BFGS: 180 20:01:07 1.812609 0.471911 BFGS: 181 20:01:07 1.744210 0.461672 BFGS: 182 20:01:07 1.677390 0.451545 BFGS: 183 20:01:07 1.612131 0.441528 BFGS: 184 20:01:07 1.548418 0.431619 BFGS: 185 20:01:07 1.486260 0.421821 BFGS: 186 20:01:07 1.425657 0.412135 BFGS: 187 20:01:07 1.366589 0.402560 BFGS: 188 20:01:08 1.309040 0.393093 BFGS: 189 20:01:08 1.252990 0.383733 BFGS: 190 20:01:08 1.198422 0.374478 BFGS: 191 20:01:08 1.145319 0.365328 BFGS: 192 20:01:08 1.093664 0.356279 BFGS: 193 20:01:08 1.043439 0.347332 BFGS: 194 20:01:08 0.994627 0.338483 BFGS: 195 20:01:08 0.947213 0.329732 BFGS: 196 20:01:08 0.901181 0.321078 BFGS: 197 20:01:08 0.856513 0.312519 BFGS: 198 20:01:08 0.813194 0.304053 BFGS: 199 20:01:08 0.771210 0.295680 BFGS: 200 20:01:09 0.730544 0.287397 BFGS: 201 20:01:09 0.691181 0.279204 BFGS: 202 20:01:09 0.653107 0.271099 BFGS: 203 20:01:09 0.616306 0.263082 BFGS: 204 20:01:09 0.580765 0.255150 BFGS: 205 20:01:09 0.546469 0.247302 BFGS: 206 20:01:09 0.513404 0.239539 BFGS: 207 20:01:09 0.481555 0.231857 BFGS: 208 20:01:09 0.450910 0.224256 BFGS: 209 20:01:09 0.421454 0.216736 BFGS: 210 20:01:09 0.393175 0.209294 BFGS: 211 20:01:09 0.366058 0.201930 BFGS: 212 20:01:09 0.340091 0.194643 BFGS: 213 20:01:10 0.315261 0.187431 BFGS: 214 20:01:10 0.291555 0.180294 BFGS: 215 20:01:10 0.268960 0.173231 BFGS: 216 20:01:10 0.247464 0.166240 BFGS: 217 20:01:10 0.227055 0.159321 BFGS: 218 20:01:10 0.207720 0.152472 BFGS: 219 20:01:10 0.189446 0.145694 BFGS: 220 20:01:10 0.172223 0.138984 BFGS: 221 20:01:10 0.156037 0.132342 BFGS: 222 20:01:10 0.140878 0.125767 BFGS: 223 20:01:10 0.126733 0.119258 BFGS: 224 20:01:11 0.113590 0.112815 BFGS: 225 20:01:11 0.101438 0.106436 BFGS: 226 20:01:11 0.090262 0.100121 BFGS: 227 20:01:11 0.079868 0.093868 BFGS: 228 20:01:11 0.070141 0.087677 BFGS: 229 20:01:11 0.061075 0.081546 BFGS: 230 20:01:11 0.052662 0.075474 BFGS: 231 20:01:11 0.044897 0.069461 BFGS: 232 20:01:11 0.037774 0.063506 BFGS: 233 20:01:11 0.031285 0.057608 BFGS: 234 20:01:11 0.025425 0.051767 BFGS: 235 20:01:11 0.020189 0.045981 BFGS: 236 20:01:12 0.015569 0.040250 BFGS: 237 20:01:12 0.011561 0.034574 BFGS: 238 20:01:12 0.008158 0.028951 BFGS: 239 20:01:12 0.005355 0.023382 BFGS: 240 20:01:12 0.003146 0.017864 BFGS: 241 20:01:12 0.001525 0.012399 BFGS: 242 20:01:12 0.000487 0.006984 BFGS: 243 20:01:12 0.000026 0.001620 BFGS: 244 20:01:12 0.000000 0.000010 BFGS: 245 20:01:12 -0.000000 0.000000 BFGS: 246 20:01:12 -0.000000 0.000000 Minimization converged after 246 steps. Maximum force component: 1.5790868219917624e-32 eV/Angstrom Maximum stress component: 4.889696283068663e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.18669079e-32 4.79801735e-32 9.76599853e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.22030456e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.39593556e-32 7.50000000e-01]] cellpar = Cell([[19.291970694544876, 4.0004795939651e-35, -1.378238984016924e-34], [2.420050814243943e-35, 19.291970694544876, 1.068205100763305e-16], [5.430644922008603e-35, 5.869573934291964e-17, 10.548908326602447]]) forces = [[-2.78662380e-33 -5.57324761e-33 -3.08593229e-50] [-9.28874601e-34 -1.57908682e-32 1.95487107e-35] [ 9.28874601e-33 -8.35987141e-33 -4.62889843e-50] [-1.02176206e-32 4.64437301e-33 -7.21032691e-36]] stress = [-4.88969628e-16 -4.88969628e-16 -7.30993875e-17 6.87770786e-32 -1.10438551e-50 6.57142782e-67] energy per atom = -1.7763568394002505e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0