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