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 17:27:09 433.114849 118.356689 BFGS: 1 17:27:09 415.810335 112.675442 BFGS: 2 17:27:09 399.552817 107.458143 BFGS: 3 17:27:09 383.972682 102.454418 BFGS: 4 17:27:09 369.064482 97.691514 BFGS: 5 17:27:09 354.930515 93.119618 BFGS: 6 17:27:09 341.518217 88.739500 BFGS: 7 17:27:10 328.754919 84.681357 BFGS: 8 17:27:10 316.527695 80.781679 BFGS: 9 17:27:10 304.785851 77.015416 BFGS: 10 17:27:10 293.577519 73.571242 BFGS: 11 17:27:10 283.194785 70.456097 BFGS: 12 17:27:10 273.495245 67.490836 BFGS: 13 17:27:10 264.372383 64.654118 BFGS: 14 17:27:10 255.550349 62.042873 BFGS: 15 17:27:10 246.945049 59.562052 BFGS: 16 17:27:10 238.499336 57.128920 BFGS: 17 17:27:10 230.253567 54.801427 BFGS: 18 17:27:10 222.237943 52.507347 BFGS: 19 17:27:10 214.569658 50.280899 BFGS: 20 17:27:10 207.264727 48.128089 BFGS: 21 17:27:10 200.298415 46.090361 BFGS: 22 17:27:10 193.601024 44.149316 BFGS: 23 17:27:10 187.144108 42.267107 BFGS: 24 17:27:10 180.971848 40.457829 BFGS: 25 17:27:10 175.110309 38.885022 BFGS: 26 17:27:10 169.426176 37.370665 BFGS: 27 17:27:10 163.993088 35.903820 BFGS: 28 17:27:10 158.797703 34.511509 BFGS: 29 17:27:10 153.833091 33.199876 BFGS: 30 17:27:10 149.030844 31.919642 BFGS: 31 17:27:10 144.383297 30.751121 BFGS: 32 17:27:10 139.907292 29.663199 BFGS: 33 17:27:10 135.613476 28.630584 BFGS: 34 17:27:10 131.472153 27.680458 BFGS: 35 17:27:10 127.454395 26.768724 BFGS: 36 17:27:10 123.555233 25.878281 BFGS: 37 17:27:10 119.773318 25.008636 BFGS: 38 17:27:10 116.107190 24.159292 BFGS: 39 17:27:10 112.553430 23.369419 BFGS: 40 17:27:10 109.121255 22.602528 BFGS: 41 17:27:10 105.807838 21.855410 BFGS: 42 17:27:10 102.609606 21.127335 BFGS: 43 17:27:10 99.523166 20.417607 BFGS: 44 17:27:10 96.545283 19.725570 BFGS: 45 17:27:10 93.672876 19.050598 BFGS: 46 17:27:10 90.902658 18.394371 BFGS: 47 17:27:11 88.222632 17.755758 BFGS: 48 17:27:11 85.620917 17.169275 BFGS: 49 17:27:11 83.093765 16.638420 BFGS: 50 17:27:11 80.644123 16.118091 BFGS: 51 17:27:11 78.287400 15.611694 BFGS: 52 17:27:11 76.019871 15.118621 BFGS: 53 17:27:11 73.838060 14.638305 BFGS: 54 17:27:11 71.738718 14.170216 BFGS: 55 17:27:11 69.718798 13.713858 BFGS: 56 17:27:11 67.775439 13.268764 BFGS: 57 17:27:11 65.905948 12.834498 BFGS: 58 17:27:11 64.107787 12.410646 BFGS: 59 17:27:11 62.378558 11.996819 BFGS: 60 17:27:11 60.715995 11.592651 BFGS: 61 17:27:11 59.117248 11.204737 BFGS: 62 17:27:11 57.570806 10.831167 BFGS: 63 17:27:11 56.069939 10.464350 BFGS: 64 17:27:11 54.614209 10.104155 BFGS: 65 17:27:11 53.203168 9.750450 BFGS: 66 17:27:11 51.836359 9.403106 BFGS: 67 17:27:11 50.513317 9.061997 BFGS: 68 17:27:11 49.231047 8.751483 BFGS: 69 17:27:11 47.982611 8.446110 BFGS: 70 17:27:11 46.765740 8.185769 BFGS: 71 17:27:11 45.566726 7.968863 BFGS: 72 17:27:11 44.400089 7.755297 BFGS: 73 17:27:11 43.276689 7.547185 BFGS: 74 17:27:11 42.192165 7.344032 BFGS: 75 17:27:11 41.143286 7.159780 BFGS: 76 17:27:11 40.120664 6.990265 BFGS: 77 17:27:11 39.119710 6.823763 BFGS: 78 17:27:11 38.140106 6.660207 BFGS: 79 17:27:11 37.181541 6.499532 BFGS: 80 17:27:11 36.243708 6.341674 BFGS: 81 17:27:11 35.326307 6.186572 BFGS: 82 17:27:11 34.429041 6.034164 BFGS: 83 17:27:11 33.551618 5.884391 BFGS: 84 17:27:11 32.693754 5.737197 BFGS: 85 17:27:11 31.855166 5.592526 BFGS: 86 17:27:11 31.035578 5.450321 BFGS: 87 17:27:11 30.234718 5.310531 BFGS: 88 17:27:11 29.452258 5.178201 BFGS: 89 17:27:11 28.686861 5.064206 BFGS: 90 17:27:11 27.938796 4.952261 BFGS: 91 17:27:11 27.207742 4.842317 BFGS: 92 17:27:11 26.493386 4.734326 BFGS: 93 17:27:11 25.795422 4.628241 BFGS: 94 17:27:11 25.113552 4.524018 BFGS: 95 17:27:11 24.447485 4.421613 BFGS: 96 17:27:11 23.796938 4.320983 BFGS: 97 17:27:11 23.161634 4.222087 BFGS: 98 17:27:11 22.541301 4.124885 BFGS: 99 17:27:11 21.935676 4.029338 BFGS: 100 17:27:11 21.344500 3.935408 BFGS: 101 17:27:11 20.767522 3.843059 BFGS: 102 17:27:11 20.204496 3.752256 BFGS: 103 17:27:11 19.655181 3.662963 BFGS: 104 17:27:11 19.119341 3.575147 BFGS: 105 17:27:11 18.596748 3.488776 BFGS: 106 17:27:11 18.087176 3.403816 BFGS: 107 17:27:11 17.590407 3.320239 BFGS: 108 17:27:11 17.106225 3.238013 BFGS: 109 17:27:11 16.634421 3.157109 BFGS: 110 17:27:11 16.174789 3.077499 BFGS: 111 17:27:11 15.727129 2.999156 BFGS: 112 17:27:11 15.291243 2.922052 BFGS: 113 17:27:11 14.866941 2.846161 BFGS: 114 17:27:11 14.454033 2.771457 BFGS: 115 17:27:11 14.052335 2.697916 BFGS: 116 17:27:11 13.661668 2.625514 BFGS: 117 17:27:11 13.281855 2.554226 BFGS: 118 17:27:11 12.912665 2.485492 BFGS: 119 17:27:11 12.552768 2.421518 BFGS: 120 17:27:11 12.201304 2.358464 BFGS: 121 17:27:11 11.858164 2.296313 BFGS: 122 17:27:11 11.523238 2.235048 BFGS: 123 17:27:11 11.196422 2.174653 BFGS: 124 17:27:11 10.877610 2.115112 BFGS: 125 17:27:11 10.566700 2.059140 BFGS: 126 17:27:11 10.263593 2.012574 BFGS: 127 17:27:11 9.968188 1.966602 BFGS: 128 17:27:11 9.680389 1.921214 BFGS: 129 17:27:11 9.400102 1.876398 BFGS: 130 17:27:11 9.127231 1.832145 BFGS: 131 17:27:11 8.862395 1.788562 BFGS: 132 17:27:11 8.605625 1.745664 BFGS: 133 17:27:12 8.356761 1.703437 BFGS: 134 17:27:12 8.115652 1.661865 BFGS: 135 17:27:12 7.882146 1.620936 BFGS: 136 17:27:12 7.656098 1.580636 BFGS: 137 17:27:12 7.437364 1.540952 BFGS: 138 17:27:12 7.225803 1.501871 BFGS: 139 17:27:12 7.021278 1.463380 BFGS: 140 17:27:12 6.823655 1.425468 BFGS: 141 17:27:12 6.632801 1.388348 BFGS: 142 17:27:12 6.447349 1.357711 BFGS: 143 17:27:12 6.265636 1.327472 BFGS: 144 17:27:12 6.087617 1.297626 BFGS: 145 17:27:12 5.913248 1.268164 BFGS: 146 17:27:12 5.742484 1.239081 BFGS: 147 17:27:12 5.575283 1.210370 BFGS: 148 17:27:12 5.411604 1.182024 BFGS: 149 17:27:12 5.251404 1.154039 BFGS: 150 17:27:12 5.094643 1.126407 BFGS: 151 17:27:12 4.941280 1.099122 BFGS: 152 17:27:12 4.791277 1.072180 BFGS: 153 17:27:12 4.644594 1.045574 BFGS: 154 17:27:12 4.501193 1.019299 BFGS: 155 17:27:12 4.361037 0.993350 BFGS: 156 17:27:12 4.224088 0.967720 BFGS: 157 17:27:12 4.090311 0.942405 BFGS: 158 17:27:12 3.959668 0.917400 BFGS: 159 17:27:12 3.832126 0.892700 BFGS: 160 17:27:12 3.707649 0.868299 BFGS: 161 17:27:12 3.586203 0.844193 BFGS: 162 17:27:12 3.467754 0.820378 BFGS: 163 17:27:12 3.352270 0.796849 BFGS: 164 17:27:12 3.239718 0.773600 BFGS: 165 17:27:12 3.130065 0.750628 BFGS: 166 17:27:12 3.023280 0.727929 BFGS: 167 17:27:12 2.919333 0.705497 BFGS: 168 17:27:12 2.818192 0.683329 BFGS: 169 17:27:12 2.719828 0.661421 BFGS: 170 17:27:12 2.624210 0.639768 BFGS: 171 17:27:12 2.531311 0.618367 BFGS: 172 17:27:12 2.441100 0.597494 BFGS: 173 17:27:12 2.353550 0.580607 BFGS: 174 17:27:12 2.268634 0.563903 BFGS: 175 17:27:12 2.186323 0.547381 BFGS: 176 17:27:12 2.106592 0.531037 BFGS: 177 17:27:12 2.029413 0.514868 BFGS: 178 17:27:12 1.954760 0.498872 BFGS: 179 17:27:12 1.882609 0.483045 BFGS: 180 17:27:12 1.812609 0.471911 BFGS: 181 17:27:12 1.744210 0.461672 BFGS: 182 17:27:12 1.677390 0.451545 BFGS: 183 17:27:12 1.612131 0.441528 BFGS: 184 17:27:12 1.548418 0.431619 BFGS: 185 17:27:12 1.486260 0.421821 BFGS: 186 17:27:12 1.425657 0.412135 BFGS: 187 17:27:12 1.366589 0.402560 BFGS: 188 17:27:12 1.309040 0.393093 BFGS: 189 17:27:12 1.252990 0.383733 BFGS: 190 17:27:12 1.198422 0.374478 BFGS: 191 17:27:12 1.145319 0.365328 BFGS: 192 17:27:12 1.093664 0.356279 BFGS: 193 17:27:12 1.043439 0.347332 BFGS: 194 17:27:12 0.994627 0.338483 BFGS: 195 17:27:12 0.947213 0.329732 BFGS: 196 17:27:12 0.901181 0.321078 BFGS: 197 17:27:12 0.856513 0.312519 BFGS: 198 17:27:12 0.813194 0.304053 BFGS: 199 17:27:12 0.771210 0.295680 BFGS: 200 17:27:12 0.730544 0.287397 BFGS: 201 17:27:12 0.691181 0.279204 BFGS: 202 17:27:12 0.653107 0.271099 BFGS: 203 17:27:12 0.616306 0.263082 BFGS: 204 17:27:12 0.580765 0.255150 BFGS: 205 17:27:12 0.546469 0.247302 BFGS: 206 17:27:12 0.513404 0.239539 BFGS: 207 17:27:12 0.481555 0.231857 BFGS: 208 17:27:12 0.450910 0.224256 BFGS: 209 17:27:12 0.421454 0.216736 BFGS: 210 17:27:13 0.393175 0.209294 BFGS: 211 17:27:13 0.366058 0.201930 BFGS: 212 17:27:13 0.340091 0.194643 BFGS: 213 17:27:13 0.315261 0.187431 BFGS: 214 17:27:13 0.291555 0.180294 BFGS: 215 17:27:13 0.268960 0.173231 BFGS: 216 17:27:13 0.247464 0.166240 BFGS: 217 17:27:13 0.227055 0.159321 BFGS: 218 17:27:13 0.207720 0.152472 BFGS: 219 17:27:13 0.189446 0.145694 BFGS: 220 17:27:13 0.172223 0.138984 BFGS: 221 17:27:13 0.156037 0.132342 BFGS: 222 17:27:13 0.140878 0.125767 BFGS: 223 17:27:13 0.126733 0.119258 BFGS: 224 17:27:13 0.113590 0.112815 BFGS: 225 17:27:13 0.101438 0.106436 BFGS: 226 17:27:13 0.090262 0.100121 BFGS: 227 17:27:13 0.079868 0.093868 BFGS: 228 17:27:13 0.070141 0.087677 BFGS: 229 17:27:13 0.061075 0.081546 BFGS: 230 17:27:13 0.052662 0.075474 BFGS: 231 17:27:13 0.044897 0.069461 BFGS: 232 17:27:13 0.037774 0.063506 BFGS: 233 17:27:13 0.031285 0.057608 BFGS: 234 17:27:13 0.025425 0.051767 BFGS: 235 17:27:13 0.020189 0.045981 BFGS: 236 17:27:13 0.015569 0.040250 BFGS: 237 17:27:13 0.011561 0.034574 BFGS: 238 17:27:13 0.008158 0.028951 BFGS: 239 17:27:13 0.005355 0.023382 BFGS: 240 17:27:13 0.003146 0.017864 BFGS: 241 17:27:13 0.001525 0.012399 BFGS: 242 17:27:13 0.000487 0.006984 BFGS: 243 17:27:13 0.000026 0.001620 BFGS: 244 17:27:13 0.000000 0.000010 BFGS: 245 17:27:13 -0.000000 0.000000 BFGS: 246 17:27:13 -0.000000 0.000000 Minimization converged after 246 steps. Maximum force component: 1.4861993618746174e-32 eV/Angstrom Maximum stress component: 4.889696283069445e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[6.39461651e-32 2.16880030e-32 9.96130963e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[19.291970694545107, 4.106172184001424e-34, 7.660306182552688e-35], [1.283227292394657e-34, 19.291970694545103, 4.794468123182476e-17], [7.101412924707154e-36, 2.6819216229322507e-17, 10.548908326600765]]) forces = [[ 3.71549840e-33 -1.48619936e-32 -5.07911461e-34] [-9.28874601e-33 7.43099681e-33 -1.52373438e-33] [ 9.28874601e-33 1.48619936e-32 1.01582292e-33] [-3.71549840e-33 -7.43099681e-33 1.07931185e-33]] stress = [-4.88969628e-16 -4.88969628e-16 -7.30993875e-17 3.76132603e-32 3.14455762e-52 -7.78697047e-68] energy per atom = -2.220446049250313e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0