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 16:40:27 460.332752 125.898488 BFGS: 1 16:40:27 441.964152 119.058642 BFGS: 2 16:40:27 424.541421 113.395069 BFGS: 3 16:40:27 407.934462 108.063345 BFGS: 4 16:40:27 392.112952 102.920907 BFGS: 5 16:40:27 377.041326 98.143667 BFGS: 6 16:40:27 362.657075 93.672484 BFGS: 7 16:40:27 348.931915 89.354593 BFGS: 8 16:40:27 335.843377 85.183066 BFGS: 9 16:40:27 323.355233 81.393553 BFGS: 10 16:40:27 311.418298 77.785729 BFGS: 11 16:40:27 300.013599 74.296191 BFGS: 12 16:40:27 289.123780 70.919823 BFGS: 13 16:40:27 278.726989 67.789897 BFGS: 14 16:40:27 268.776964 64.892584 BFGS: 15 16:40:27 259.254662 62.086283 BFGS: 16 16:40:27 250.146717 59.367221 BFGS: 17 16:40:27 241.440312 56.731821 BFGS: 18 16:40:27 233.116166 54.362006 BFGS: 19 16:40:27 225.121449 52.244961 BFGS: 20 16:40:27 217.439517 50.191110 BFGS: 21 16:40:27 210.061079 48.197962 BFGS: 22 16:40:27 202.977210 46.263149 BFGS: 23 16:40:27 196.179330 44.384415 BFGS: 24 16:40:27 189.657769 42.591737 BFGS: 25 16:40:27 183.398585 40.872276 BFGS: 26 16:40:27 177.393664 39.201250 BFGS: 27 16:40:28 171.635877 37.576856 BFGS: 28 16:40:28 166.118361 35.997374 BFGS: 29 16:40:28 160.834501 34.461165 BFGS: 30 16:40:28 155.777925 32.966662 BFGS: 31 16:40:28 150.936722 31.684000 BFGS: 32 16:40:28 146.262410 30.644813 BFGS: 33 16:40:28 141.741904 29.633093 BFGS: 34 16:40:28 137.371156 28.647880 BFGS: 35 16:40:28 133.146260 27.688256 BFGS: 36 16:40:28 129.063444 26.753343 BFGS: 37 16:40:28 125.119063 25.842299 BFGS: 38 16:40:28 121.309600 24.954320 BFGS: 39 16:40:28 117.631652 24.088632 BFGS: 40 16:40:28 114.080503 23.276764 BFGS: 41 16:40:28 110.646949 22.507142 BFGS: 42 16:40:28 107.327417 21.756368 BFGS: 43 16:40:28 104.119126 21.023831 BFGS: 44 16:40:28 101.019385 20.308945 BFGS: 45 16:40:28 98.025588 19.611148 BFGS: 46 16:40:28 95.135212 18.929899 BFGS: 47 16:40:28 92.345816 18.264679 BFGS: 48 16:40:28 89.655032 17.614989 BFGS: 49 16:40:28 87.060567 16.980349 BFGS: 50 16:40:28 84.560197 16.360299 BFGS: 51 16:40:28 82.151388 15.780842 BFGS: 52 16:40:28 79.818626 15.324374 BFGS: 53 16:40:28 77.553562 14.878164 BFGS: 54 16:40:28 75.354679 14.441906 BFGS: 55 16:40:28 73.220507 14.015307 BFGS: 56 16:40:28 71.149618 13.598084 BFGS: 57 16:40:28 69.140627 13.189963 BFGS: 58 16:40:28 67.192187 12.790683 BFGS: 59 16:40:28 65.302992 12.399989 BFGS: 60 16:40:28 63.471773 12.017637 BFGS: 61 16:40:28 61.697296 11.643391 BFGS: 62 16:40:28 59.978361 11.277024 BFGS: 63 16:40:28 58.313805 10.918316 BFGS: 64 16:40:28 56.702494 10.567056 BFGS: 65 16:40:28 55.143326 10.223037 BFGS: 66 16:40:28 53.635230 9.886064 BFGS: 67 16:40:28 52.174834 9.597126 BFGS: 68 16:40:28 50.755560 9.327436 BFGS: 69 16:40:28 49.376332 9.063157 BFGS: 70 16:40:28 48.036349 8.804146 BFGS: 71 16:40:28 46.734832 8.550265 BFGS: 72 16:40:29 45.471020 8.301377 BFGS: 73 16:40:29 44.244175 8.057354 BFGS: 74 16:40:29 43.053577 7.818068 BFGS: 75 16:40:29 41.898524 7.583400 BFGS: 76 16:40:29 40.778332 7.353229 BFGS: 77 16:40:29 39.692336 7.127443 BFGS: 78 16:40:29 38.639885 6.905930 BFGS: 79 16:40:29 37.620348 6.688584 BFGS: 80 16:40:29 36.633107 6.475300 BFGS: 81 16:40:29 35.677560 6.265978 BFGS: 82 16:40:29 34.753120 6.060520 BFGS: 83 16:40:29 33.859215 5.858832 BFGS: 84 16:40:29 32.995287 5.660822 BFGS: 85 16:40:29 32.160789 5.466402 BFGS: 86 16:40:29 31.355191 5.275484 BFGS: 87 16:40:29 30.577973 5.087986 BFGS: 88 16:40:29 29.828628 4.903826 BFGS: 89 16:40:29 29.106560 4.733495 BFGS: 90 16:40:29 28.403750 4.637592 BFGS: 91 16:40:29 27.715199 4.543366 BFGS: 92 16:40:29 27.040658 4.450779 BFGS: 93 16:40:29 26.379885 4.359793 BFGS: 94 16:40:29 25.732642 4.270371 BFGS: 95 16:40:29 25.098697 4.182477 BFGS: 96 16:40:29 24.477824 4.096078 BFGS: 97 16:40:29 23.869800 4.011139 BFGS: 98 16:40:29 23.274411 3.927627 BFGS: 99 16:40:29 22.691442 3.845511 BFGS: 100 16:40:29 22.120689 3.764760 BFGS: 101 16:40:29 21.561948 3.685343 BFGS: 102 16:40:29 21.015021 3.607232 BFGS: 103 16:40:29 20.479714 3.530398 BFGS: 104 16:40:29 19.955839 3.454814 BFGS: 105 16:40:29 19.443209 3.380451 BFGS: 106 16:40:29 18.941643 3.307285 BFGS: 107 16:40:29 18.450965 3.235290 BFGS: 108 16:40:29 17.970999 3.164440 BFGS: 109 16:40:29 17.501577 3.094712 BFGS: 110 16:40:29 17.042531 3.026082 BFGS: 111 16:40:29 16.593698 2.958527 BFGS: 112 16:40:29 16.154920 2.892025 BFGS: 113 16:40:30 15.726039 2.826554 BFGS: 114 16:40:30 15.306903 2.762093 BFGS: 115 16:40:30 14.897362 2.698621 BFGS: 116 16:40:30 14.497268 2.636118 BFGS: 117 16:40:30 14.106479 2.574564 BFGS: 118 16:40:30 13.724853 2.513941 BFGS: 119 16:40:30 13.352251 2.454229 BFGS: 120 16:40:30 12.988539 2.395411 BFGS: 121 16:40:30 12.633584 2.337468 BFGS: 122 16:40:30 12.287256 2.280384 BFGS: 123 16:40:30 11.949427 2.224141 BFGS: 124 16:40:30 11.619972 2.168724 BFGS: 125 16:40:30 11.298769 2.114115 BFGS: 126 16:40:30 10.985698 2.060300 BFGS: 127 16:40:30 10.680609 2.009669 BFGS: 128 16:40:30 10.382062 1.971049 BFGS: 129 16:40:30 10.089266 1.932983 BFGS: 130 16:40:30 9.802140 1.895458 BFGS: 131 16:40:30 9.520602 1.858466 BFGS: 132 16:40:30 9.244574 1.821996 BFGS: 133 16:40:30 8.973978 1.786039 BFGS: 134 16:40:30 8.708737 1.750584 BFGS: 135 16:40:30 8.448778 1.715623 BFGS: 136 16:40:30 8.194026 1.681147 BFGS: 137 16:40:30 7.944410 1.647146 BFGS: 138 16:40:30 7.699859 1.613612 BFGS: 139 16:40:30 7.460303 1.580536 BFGS: 140 16:40:30 7.225675 1.547910 BFGS: 141 16:40:30 6.995908 1.515726 BFGS: 142 16:40:30 6.770936 1.483976 BFGS: 143 16:40:30 6.550694 1.452653 BFGS: 144 16:40:30 6.335119 1.421747 BFGS: 145 16:40:30 6.124149 1.391253 BFGS: 146 16:40:30 5.917723 1.361163 BFGS: 147 16:40:31 5.715780 1.331470 BFGS: 148 16:40:31 5.518262 1.302166 BFGS: 149 16:40:31 5.325111 1.273246 BFGS: 150 16:40:31 5.136270 1.244702 BFGS: 151 16:40:31 4.951682 1.216527 BFGS: 152 16:40:31 4.771293 1.188717 BFGS: 153 16:40:31 4.595049 1.161263 BFGS: 154 16:40:31 4.422897 1.134161 BFGS: 155 16:40:31 4.254783 1.107404 BFGS: 156 16:40:31 4.090658 1.080987 BFGS: 157 16:40:31 3.930471 1.054903 BFGS: 158 16:40:31 3.774171 1.029147 BFGS: 159 16:40:31 3.621710 1.003714 BFGS: 160 16:40:31 3.473041 0.978599 BFGS: 161 16:40:31 3.328115 0.953795 BFGS: 162 16:40:31 3.186887 0.929298 BFGS: 163 16:40:31 3.049311 0.905103 BFGS: 164 16:40:31 2.915341 0.881204 BFGS: 165 16:40:31 2.784935 0.857598 BFGS: 166 16:40:31 2.658047 0.834279 BFGS: 167 16:40:31 2.534637 0.811243 BFGS: 168 16:40:31 2.414661 0.788485 BFGS: 169 16:40:31 2.298078 0.766000 BFGS: 170 16:40:31 2.184847 0.743785 BFGS: 171 16:40:31 2.074929 0.721834 BFGS: 172 16:40:31 1.968284 0.700145 BFGS: 173 16:40:31 1.864873 0.678712 BFGS: 174 16:40:31 1.764658 0.657532 BFGS: 175 16:40:31 1.667601 0.636600 BFGS: 176 16:40:31 1.573665 0.615914 BFGS: 177 16:40:31 1.482815 0.595468 BFGS: 178 16:40:31 1.395013 0.575260 BFGS: 179 16:40:31 1.310225 0.555285 BFGS: 180 16:40:31 1.228416 0.535540 BFGS: 181 16:40:31 1.149552 0.516022 BFGS: 182 16:40:31 1.073598 0.496727 BFGS: 183 16:40:31 1.000523 0.477651 BFGS: 184 16:40:31 0.930292 0.458792 BFGS: 185 16:40:31 0.862874 0.440146 BFGS: 186 16:40:31 0.798238 0.421710 BFGS: 187 16:40:31 0.736351 0.403481 BFGS: 188 16:40:31 0.677183 0.385455 BFGS: 189 16:40:31 0.620704 0.367630 BFGS: 190 16:40:31 0.566884 0.350003 BFGS: 191 16:40:31 0.515694 0.332570 BFGS: 192 16:40:31 0.467104 0.315329 BFGS: 193 16:40:31 0.421086 0.298278 BFGS: 194 16:40:32 0.377611 0.281413 BFGS: 195 16:40:32 0.336653 0.264731 BFGS: 196 16:40:32 0.298183 0.248231 BFGS: 197 16:40:32 0.262175 0.231908 BFGS: 198 16:40:32 0.228601 0.215762 BFGS: 199 16:40:32 0.197437 0.199789 BFGS: 200 16:40:32 0.168656 0.183987 BFGS: 201 16:40:32 0.142233 0.168353 BFGS: 202 16:40:32 0.118142 0.152885 BFGS: 203 16:40:32 0.096359 0.137581 BFGS: 204 16:40:32 0.076860 0.122438 BFGS: 205 16:40:32 0.059620 0.107455 BFGS: 206 16:40:32 0.044615 0.092628 BFGS: 207 16:40:32 0.031823 0.077956 BFGS: 208 16:40:32 0.021221 0.063437 BFGS: 209 16:40:32 0.012785 0.049068 BFGS: 210 16:40:32 0.006493 0.034847 BFGS: 211 16:40:32 0.002323 0.020773 BFGS: 212 16:40:32 0.000254 0.006843 BFGS: 213 16:40:32 0.000000 0.000052 BFGS: 214 16:40:32 0.000000 0.000000 BFGS: 215 16:40:32 -0.000000 0.000000 Minimization converged after 215 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3333538172345404e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.93528837e-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([[14.142135623721906, -2.3971333638543826e-31, 2.6672354244433225e-32], [-1.94108367261416e-31, 14.142135623721906, 3.494348686833825e-16], [-3.48606418883729e-33, 3.494348686833828e-16, 14.142135623721906]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.33335382e-14 -1.33335382e-14 -1.33335382e-14 -6.03216204e-33 -1.45968590e-49 2.94577301e-62] energy per atom = -9.325873406851315e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0