element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] 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 = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:17:06 460.332752 125.8985 BFGS: 1 17:17:06 441.964152 119.0586 BFGS: 2 17:17:06 424.541421 113.3951 BFGS: 3 17:17:06 407.934462 108.0633 BFGS: 4 17:17:06 392.112952 102.9209 BFGS: 5 17:17:06 377.041326 98.1437 BFGS: 6 17:17:06 362.657075 93.6725 BFGS: 7 17:17:06 348.931915 89.3546 BFGS: 8 17:17:06 335.843377 85.1831 BFGS: 9 17:17:06 323.355233 81.3936 BFGS: 10 17:17:06 311.418298 77.7857 BFGS: 11 17:17:06 300.013599 74.2962 BFGS: 12 17:17:06 289.123780 70.9198 BFGS: 13 17:17:06 278.726989 67.7899 BFGS: 14 17:17:06 268.776964 64.8926 BFGS: 15 17:17:06 259.254662 62.0863 BFGS: 16 17:17:06 250.146717 59.3672 BFGS: 17 17:17:06 241.440312 56.7318 BFGS: 18 17:17:06 233.116166 54.3620 BFGS: 19 17:17:06 225.121449 52.2450 BFGS: 20 17:17:06 217.439517 50.1911 BFGS: 21 17:17:06 210.061079 48.1980 BFGS: 22 17:17:06 202.977210 46.2631 BFGS: 23 17:17:06 196.179330 44.3844 BFGS: 24 17:17:06 189.657769 42.5917 BFGS: 25 17:17:06 183.398585 40.8723 BFGS: 26 17:17:06 177.393664 39.2013 BFGS: 27 17:17:06 171.635877 37.5769 BFGS: 28 17:17:06 166.118361 35.9974 BFGS: 29 17:17:06 160.834501 34.4612 BFGS: 30 17:17:06 155.777925 32.9667 BFGS: 31 17:17:06 150.936722 31.6840 BFGS: 32 17:17:06 146.262410 30.6448 BFGS: 33 17:17:06 141.741904 29.6331 BFGS: 34 17:17:06 137.371156 28.6479 BFGS: 35 17:17:06 133.146260 27.6883 BFGS: 36 17:17:06 129.063444 26.7533 BFGS: 37 17:17:06 125.119063 25.8423 BFGS: 38 17:17:06 121.309600 24.9543 BFGS: 39 17:17:06 117.631652 24.0886 BFGS: 40 17:17:06 114.080503 23.2768 BFGS: 41 17:17:06 110.646949 22.5071 BFGS: 42 17:17:06 107.327417 21.7564 BFGS: 43 17:17:06 104.119126 21.0238 BFGS: 44 17:17:06 101.019385 20.3089 BFGS: 45 17:17:06 98.025588 19.6111 BFGS: 46 17:17:06 95.135212 18.9299 BFGS: 47 17:17:06 92.345816 18.2647 BFGS: 48 17:17:06 89.655032 17.6150 BFGS: 49 17:17:06 87.060567 16.9803 BFGS: 50 17:17:06 84.560197 16.3603 BFGS: 51 17:17:06 82.151388 15.7808 BFGS: 52 17:17:06 79.818626 15.3244 BFGS: 53 17:17:06 77.553562 14.8782 BFGS: 54 17:17:06 75.354679 14.4419 BFGS: 55 17:17:06 73.220507 14.0153 BFGS: 56 17:17:06 71.149618 13.5981 BFGS: 57 17:17:07 69.140627 13.1900 BFGS: 58 17:17:07 67.192187 12.7907 BFGS: 59 17:17:07 65.302992 12.4000 BFGS: 60 17:17:07 63.471773 12.0176 BFGS: 61 17:17:07 61.697296 11.6434 BFGS: 62 17:17:07 59.978361 11.2770 BFGS: 63 17:17:07 58.313805 10.9183 BFGS: 64 17:17:07 56.702494 10.5671 BFGS: 65 17:17:07 55.143326 10.2230 BFGS: 66 17:17:07 53.635230 9.8861 BFGS: 67 17:17:07 52.174834 9.5971 BFGS: 68 17:17:07 50.755560 9.3274 BFGS: 69 17:17:07 49.376332 9.0632 BFGS: 70 17:17:07 48.036349 8.8041 BFGS: 71 17:17:07 46.734832 8.5503 BFGS: 72 17:17:07 45.471020 8.3014 BFGS: 73 17:17:07 44.244175 8.0574 BFGS: 74 17:17:07 43.053577 7.8181 BFGS: 75 17:17:07 41.898524 7.5834 BFGS: 76 17:17:07 40.778332 7.3532 BFGS: 77 17:17:07 39.692336 7.1274 BFGS: 78 17:17:07 38.639885 6.9059 BFGS: 79 17:17:07 37.620348 6.6886 BFGS: 80 17:17:07 36.633107 6.4753 BFGS: 81 17:17:07 35.677560 6.2660 BFGS: 82 17:17:07 34.753120 6.0605 BFGS: 83 17:17:07 33.859215 5.8588 BFGS: 84 17:17:07 32.995287 5.6608 BFGS: 85 17:17:07 32.160789 5.4664 BFGS: 86 17:17:07 31.355191 5.2755 BFGS: 87 17:17:07 30.577973 5.0880 BFGS: 88 17:17:07 29.828628 4.9038 BFGS: 89 17:17:07 29.106560 4.7335 BFGS: 90 17:17:07 28.403750 4.6376 BFGS: 91 17:17:07 27.715199 4.5434 BFGS: 92 17:17:07 27.040658 4.4508 BFGS: 93 17:17:07 26.379885 4.3598 BFGS: 94 17:17:07 25.732642 4.2704 BFGS: 95 17:17:07 25.098697 4.1825 BFGS: 96 17:17:07 24.477824 4.0961 BFGS: 97 17:17:07 23.869800 4.0111 BFGS: 98 17:17:07 23.274411 3.9276 BFGS: 99 17:17:07 22.691442 3.8455 BFGS: 100 17:17:07 22.120689 3.7648 BFGS: 101 17:17:07 21.561948 3.6853 BFGS: 102 17:17:07 21.015021 3.6072 BFGS: 103 17:17:07 20.479714 3.5304 BFGS: 104 17:17:07 19.955839 3.4548 BFGS: 105 17:17:07 19.443209 3.3805 BFGS: 106 17:17:07 18.941643 3.3073 BFGS: 107 17:17:07 18.450965 3.2353 BFGS: 108 17:17:07 17.970999 3.1644 BFGS: 109 17:17:07 17.501577 3.0947 BFGS: 110 17:17:07 17.042531 3.0261 BFGS: 111 17:17:07 16.593698 2.9585 BFGS: 112 17:17:07 16.154920 2.8920 BFGS: 113 17:17:07 15.726039 2.8266 BFGS: 114 17:17:07 15.306903 2.7621 BFGS: 115 17:17:07 14.897362 2.6986 BFGS: 116 17:17:08 14.497268 2.6361 BFGS: 117 17:17:08 14.106479 2.5746 BFGS: 118 17:17:08 13.724853 2.5139 BFGS: 119 17:17:08 13.352251 2.4542 BFGS: 120 17:17:08 12.988539 2.3954 BFGS: 121 17:17:08 12.633584 2.3375 BFGS: 122 17:17:08 12.287256 2.2804 BFGS: 123 17:17:08 11.949427 2.2241 BFGS: 124 17:17:08 11.619972 2.1687 BFGS: 125 17:17:08 11.298769 2.1141 BFGS: 126 17:17:08 10.985698 2.0603 BFGS: 127 17:17:08 10.680609 2.0097 BFGS: 128 17:17:08 10.382062 1.9710 BFGS: 129 17:17:08 10.089266 1.9330 BFGS: 130 17:17:08 9.802140 1.8955 BFGS: 131 17:17:08 9.520602 1.8585 BFGS: 132 17:17:08 9.244574 1.8220 BFGS: 133 17:17:08 8.973978 1.7860 BFGS: 134 17:17:08 8.708737 1.7506 BFGS: 135 17:17:08 8.448778 1.7156 BFGS: 136 17:17:08 8.194026 1.6811 BFGS: 137 17:17:08 7.944410 1.6471 BFGS: 138 17:17:08 7.699859 1.6136 BFGS: 139 17:17:08 7.460303 1.5805 BFGS: 140 17:17:08 7.225675 1.5479 BFGS: 141 17:17:08 6.995908 1.5157 BFGS: 142 17:17:08 6.770936 1.4840 BFGS: 143 17:17:08 6.550694 1.4527 BFGS: 144 17:17:08 6.335119 1.4217 BFGS: 145 17:17:08 6.124149 1.3913 BFGS: 146 17:17:08 5.917723 1.3612 BFGS: 147 17:17:08 5.715780 1.3315 BFGS: 148 17:17:08 5.518262 1.3022 BFGS: 149 17:17:08 5.325111 1.2732 BFGS: 150 17:17:08 5.136270 1.2447 BFGS: 151 17:17:08 4.951682 1.2165 BFGS: 152 17:17:08 4.771293 1.1887 BFGS: 153 17:17:08 4.595049 1.1613 BFGS: 154 17:17:08 4.422897 1.1342 BFGS: 155 17:17:08 4.254783 1.1074 BFGS: 156 17:17:08 4.090658 1.0810 BFGS: 157 17:17:08 3.930471 1.0549 BFGS: 158 17:17:08 3.774171 1.0291 BFGS: 159 17:17:08 3.621710 1.0037 BFGS: 160 17:17:08 3.473041 0.9786 BFGS: 161 17:17:08 3.328115 0.9538 BFGS: 162 17:17:08 3.186887 0.9293 BFGS: 163 17:17:08 3.049311 0.9051 BFGS: 164 17:17:08 2.915341 0.8812 BFGS: 165 17:17:08 2.784935 0.8576 BFGS: 166 17:17:08 2.658047 0.8343 BFGS: 167 17:17:08 2.534637 0.8112 BFGS: 168 17:17:08 2.414661 0.7885 BFGS: 169 17:17:08 2.298078 0.7660 BFGS: 170 17:17:08 2.184847 0.7438 BFGS: 171 17:17:08 2.074929 0.7218 BFGS: 172 17:17:08 1.968284 0.7001 BFGS: 173 17:17:08 1.864873 0.6787 BFGS: 174 17:17:08 1.764658 0.6575 BFGS: 175 17:17:08 1.667601 0.6366 BFGS: 176 17:17:08 1.573665 0.6159 BFGS: 177 17:17:08 1.482815 0.5955 BFGS: 178 17:17:09 1.395013 0.5753 BFGS: 179 17:17:09 1.310225 0.5553 BFGS: 180 17:17:09 1.228416 0.5355 BFGS: 181 17:17:09 1.149552 0.5160 BFGS: 182 17:17:09 1.073598 0.4967 BFGS: 183 17:17:09 1.000523 0.4777 BFGS: 184 17:17:09 0.930292 0.4588 BFGS: 185 17:17:09 0.862874 0.4401 BFGS: 186 17:17:09 0.798238 0.4217 BFGS: 187 17:17:09 0.736351 0.4035 BFGS: 188 17:17:09 0.677183 0.3855 BFGS: 189 17:17:09 0.620704 0.3676 BFGS: 190 17:17:09 0.566884 0.3500 BFGS: 191 17:17:09 0.515694 0.3326 BFGS: 192 17:17:09 0.467104 0.3153 BFGS: 193 17:17:09 0.421086 0.2983 BFGS: 194 17:17:09 0.377611 0.2814 BFGS: 195 17:17:09 0.336653 0.2647 BFGS: 196 17:17:09 0.298183 0.2482 BFGS: 197 17:17:09 0.262175 0.2319 BFGS: 198 17:17:09 0.228601 0.2158 BFGS: 199 17:17:09 0.197437 0.1998 BFGS: 200 17:17:09 0.168656 0.1840 BFGS: 201 17:17:09 0.142233 0.1684 BFGS: 202 17:17:09 0.118142 0.1529 BFGS: 203 17:17:09 0.096359 0.1376 BFGS: 204 17:17:09 0.076860 0.1224 BFGS: 205 17:17:09 0.059620 0.1075 BFGS: 206 17:17:09 0.044615 0.0926 BFGS: 207 17:17:09 0.031823 0.0780 BFGS: 208 17:17:09 0.021221 0.0634 BFGS: 209 17:17:09 0.012785 0.0491 BFGS: 210 17:17:09 0.006493 0.0348 BFGS: 211 17:17:09 0.002323 0.0208 BFGS: 212 17:17:09 0.000254 0.0068 BFGS: 213 17:17:09 0.000000 0.0001 BFGS: 214 17:17:09 0.000000 0.0000 BFGS: 215 17:17:09 -0.000000 0.0000 Minimization converged after 215 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3330502660487383e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.49621898e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[14.14213562372191, 1.4414633072103512e-31, 5.106934128571397e-31], [1.15089293961693e-31, 14.142135623721908, 5.861362582214893e-16], [3.951561363664455e-31, 5.861362582214893e-16, 14.142135623721908]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.33305027e-14 -1.33305027e-14 -1.33305027e-14 -5.81011739e-30 -1.84124557e-47 -1.04755787e-63] energy per atom = -9.769962616701378e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0