element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 14:36:19 29.239375 44.218415 BFGS: 1 14:36:19 18.882443 42.081885 BFGS: 2 14:36:19 11.284176 37.206512 BFGS: 3 14:36:19 7.250162 35.113961 BFGS: 4 14:36:19 4.290506 33.239490 BFGS: 5 14:36:19 1.832840 31.469756 BFGS: 6 14:36:19 -0.322489 29.786635 BFGS: 7 14:36:19 -2.262234 28.181348 BFGS: 8 14:36:19 -4.030098 26.649939 BFGS: 9 14:36:19 -5.649930 25.190559 BFGS: 10 14:36:19 -7.136557 23.802199 BFGS: 11 14:36:19 -8.501848 22.792839 BFGS: 12 14:36:19 -9.643030 21.571347 BFGS: 13 14:36:19 -10.730002 20.394766 BFGS: 14 14:36:19 -11.749888 19.269610 BFGS: 15 14:36:19 -12.698008 18.569243 BFGS: 16 14:36:19 -13.466823 17.236783 BFGS: 17 14:36:19 -14.299471 16.259495 BFGS: 18 14:36:19 -15.051554 15.340613 BFGS: 19 14:36:19 -15.729520 14.476794 BFGS: 20 14:36:19 -16.339196 13.664928 BFGS: 21 14:36:19 -16.887044 12.778648 BFGS: 22 14:36:19 -17.402520 11.745515 BFGS: 23 14:36:19 -17.919885 11.046479 BFGS: 24 14:36:19 -18.363272 10.400584 BFGS: 25 14:36:19 -18.744948 9.988584 BFGS: 26 14:36:19 -19.045027 9.433165 BFGS: 27 14:36:19 -19.304982 8.915397 BFGS: 28 14:36:19 -19.528283 8.432459 BFGS: 29 14:36:19 -19.718832 7.981573 BFGS: 30 14:36:19 -19.879943 7.560208 BFGS: 31 14:36:19 -20.014203 7.166092 BFGS: 32 14:36:19 -20.124497 6.797153 BFGS: 33 14:36:19 -20.212864 6.512664 BFGS: 34 14:36:19 -20.276116 6.190663 BFGS: 35 14:36:19 -20.322662 5.888084 BFGS: 36 14:36:19 -20.353890 5.603593 BFGS: 37 14:36:19 -20.371186 5.277481 BFGS: 38 14:36:19 -20.379967 5.082008 BFGS: 39 14:36:19 -20.372523 4.787726 BFGS: 40 14:36:19 -20.358724 4.557893 BFGS: 41 14:36:19 -20.335295 4.346396 BFGS: 42 14:36:19 -20.302721 4.147087 BFGS: 43 14:36:19 -20.262129 3.959136 BFGS: 44 14:36:19 -20.213175 3.483845 BFGS: 45 14:36:19 -20.175059 3.317812 BFGS: 46 14:36:19 -20.128326 3.162009 BFGS: 47 14:36:19 -20.074266 3.015600 BFGS: 48 14:36:19 -20.013595 2.877882 BFGS: 49 14:36:19 -19.947077 2.748212 BFGS: 50 14:36:19 -19.875405 2.625999 BFGS: 51 14:36:19 -19.799180 2.510710 BFGS: 52 14:36:19 -19.718574 2.401884 BFGS: 53 14:36:19 -19.634811 2.299034 BFGS: 54 14:36:19 -19.547643 2.201796 BFGS: 55 14:36:19 -19.457946 2.109756 BFGS: 56 14:36:19 -19.366038 2.022580 BFGS: 57 14:36:19 -19.271800 1.939953 BFGS: 58 14:36:19 -19.176095 1.861582 BFGS: 59 14:36:19 -19.078946 1.853232 BFGS: 60 14:36:19 -18.979200 1.779455 BFGS: 61 14:36:19 -18.878525 1.709258 BFGS: 62 14:36:19 -18.777222 1.642477 BFGS: 63 14:36:19 -18.675373 1.578884 BFGS: 64 14:36:19 -18.573105 1.518297 BFGS: 65 14:36:19 -18.470494 1.460537 BFGS: 66 14:36:19 -18.367757 1.405456 BFGS: 67 14:36:19 -18.264953 1.369103 BFGS: 68 14:36:19 -18.161930 1.302766 BFGS: 69 14:36:19 -18.059236 1.254835 BFGS: 70 14:36:19 -17.956713 1.209029 BFGS: 71 14:36:19 -17.854422 1.165233 BFGS: 72 14:36:19 -17.752436 1.123338 BFGS: 73 14:36:19 -17.650802 1.083243 BFGS: 74 14:36:19 -17.549573 1.044851 BFGS: 75 14:36:20 -17.448798 1.008073 BFGS: 76 14:36:20 -17.348504 0.972824 BFGS: 77 14:36:20 -17.248588 0.953824 BFGS: 78 14:36:20 -17.149241 0.906501 BFGS: 79 14:36:20 -17.050539 0.875384 BFGS: 80 14:36:20 -16.952530 0.845528 BFGS: 81 14:36:20 -16.855157 0.816847 BFGS: 82 14:36:20 -16.758440 0.789282 BFGS: 83 14:36:20 -16.662397 0.762780 BFGS: 84 14:36:20 -16.567042 0.737288 BFGS: 85 14:36:20 -16.472389 0.712758 BFGS: 86 14:36:20 -16.378450 0.689143 BFGS: 87 14:36:20 -16.285164 0.666378 BFGS: 88 14:36:20 -16.192670 0.644472 BFGS: 89 14:36:20 -16.100913 0.623361 BFGS: 90 14:36:20 -16.009901 0.603005 BFGS: 91 14:36:20 -15.919635 0.583374 BFGS: 92 14:36:20 -15.830119 0.564433 BFGS: 93 14:36:20 -15.741355 0.546151 BFGS: 94 14:36:20 -15.653345 0.528501 BFGS: 95 14:36:20 -15.566050 0.511297 BFGS: 96 14:36:20 -15.478880 0.412458 BFGS: 97 14:36:20 -15.393307 0.397949 BFGS: 98 14:36:20 -15.308454 0.383930 BFGS: 99 14:36:20 -15.224322 0.370380 BFGS: 100 14:36:20 -15.141618 0.434053 BFGS: 101 14:36:20 -15.058062 0.326830 BFGS: 102 14:36:20 -14.976146 0.314670 BFGS: 103 14:36:20 -14.894908 0.302910 BFGS: 104 14:36:20 -14.814350 0.291535 BFGS: 105 14:36:20 -14.734467 0.280529 BFGS: 106 14:36:20 -14.655141 0.269871 BFGS: 107 14:36:20 -14.576607 0.259563 BFGS: 108 14:36:20 -14.498785 0.284387 BFGS: 109 14:36:20 -14.421556 0.273697 BFGS: 110 14:36:20 -14.344970 0.230534 BFGS: 111 14:36:20 -14.269041 0.221435 BFGS: 112 14:36:20 -14.193773 0.212618 BFGS: 113 14:36:20 -14.119159 0.204075 BFGS: 114 14:36:20 -14.045200 0.195795 BFGS: 115 14:36:20 -13.971888 0.187770 BFGS: 116 14:36:20 -13.899223 0.179990 BFGS: 117 14:36:20 -13.827214 0.190337 BFGS: 118 14:36:20 -13.755818 0.182311 BFGS: 119 14:36:20 -13.685058 0.174531 BFGS: 120 14:36:20 -13.614931 0.166989 BFGS: 121 14:36:20 -13.545366 0.159553 BFGS: 122 14:36:20 -13.476490 0.152481 BFGS: 123 14:36:20 -13.408233 0.145625 BFGS: 124 14:36:20 -13.340594 0.138977 BFGS: 125 14:36:20 -13.273569 0.132531 BFGS: 126 14:36:20 -13.207151 0.126282 BFGS: 127 14:36:20 -13.141231 0.120186 BFGS: 128 14:36:20 -13.076009 0.123773 BFGS: 129 14:36:20 -13.011384 0.130302 BFGS: 130 14:36:20 -12.947353 0.136498 BFGS: 131 14:36:20 -12.883911 0.142363 BFGS: 132 14:36:20 -12.821055 0.147896 BFGS: 133 14:36:20 -12.758785 0.153098 BFGS: 134 14:36:20 -12.697086 0.157964 BFGS: 135 14:36:20 -12.635959 0.162495 BFGS: 136 14:36:20 -12.575402 0.166686 BFGS: 137 14:36:20 -12.515408 0.170534 BFGS: 138 14:36:20 -12.455974 0.174032 BFGS: 139 14:36:20 -12.397096 0.177176 BFGS: 140 14:36:20 -12.338771 0.179954 BFGS: 141 14:36:20 -12.280994 0.182358 BFGS: 142 14:36:20 -12.223760 0.184374 BFGS: 143 14:36:20 -12.167070 0.185985 BFGS: 144 14:36:20 -12.111046 0.187167 BFGS: 145 14:36:20 -12.055690 0.187900 BFGS: 146 14:36:20 -12.001007 0.188153 BFGS: 147 14:36:20 -11.947005 0.187889 BFGS: 148 14:36:20 -11.893695 0.187059 BFGS: 149 14:36:20 -11.841092 0.185601 BFGS: 150 14:36:20 -11.789221 0.183429 BFGS: 151 14:36:20 -11.738113 0.180424 BFGS: 152 14:36:20 -11.687818 0.176418 BFGS: 153 14:36:20 -11.638412 0.171155 BFGS: 154 14:36:20 -11.590012 0.164241 BFGS: 155 14:36:20 -11.542808 0.155029 BFGS: 156 14:36:20 -11.497117 0.142393 BFGS: 157 14:36:20 -11.453525 0.124147 BFGS: 158 14:36:20 -11.413445 0.094639 BFGS: 159 14:36:20 -11.394070 0.042493 BFGS: 160 14:36:20 -11.438901 0.017081 BFGS: 161 14:36:20 -11.487594 0.015217 BFGS: 162 14:36:20 -11.537443 0.017040 BFGS: 163 14:36:20 -11.587972 0.019479 BFGS: 164 14:36:20 -11.606364 0.020324 BFGS: 165 14:36:20 -11.608931 0.020412 BFGS: 166 14:36:20 -11.625478 0.020815 BFGS: 167 14:36:20 -11.641559 0.020917 BFGS: 168 14:36:20 -11.667347 0.020252 BFGS: 169 14:36:20 -11.690081 0.028392 BFGS: 170 14:36:20 -11.689308 0.032288 BFGS: 171 14:36:20 -11.678064 0.031499 BFGS: 172 14:36:20 -11.661126 0.028186 BFGS: 173 14:36:20 -11.640501 0.023308 BFGS: 174 14:36:20 -11.617265 0.017405 BFGS: 175 14:36:20 -11.591986 0.010794 BFGS: 176 14:36:20 -11.564761 0.003617 BFGS: 177 14:36:20 -11.551837 0.000252 BFGS: 178 14:36:20 -11.551481 0.000119 BFGS: 179 14:36:20 -11.551567 0.000008 BFGS: 180 14:36:20 -11.551616 0.000003 BFGS: 181 14:36:20 -11.551623 0.000000 BFGS: 182 14:36:20 -11.551623 0.000000 BFGS: 183 14:36:20 -11.551623 0.000000 BFGS: 184 14:36:20 -11.551623 0.000000 BFGS: 185 14:36:20 -11.551623 0.000000 BFGS: 186 14:36:20 -11.551623 0.000000 BFGS: 187 14:36:20 -11.551623 0.000000 BFGS: 188 14:36:20 -11.551623 0.000000 BFGS: 189 14:36:20 -11.551623 0.000000 BFGS: 190 14:36:20 -11.551623 0.000000 Minimization converged after 190 steps. Maximum force component: 4.413986916044952e-10 eV/Angstrom Maximum stress component: 5.658032779284072e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62322456] [0.66666666 0.33333334 0.12322456] [0.66666666 0.33333334 0.37677544] [0.33333333 0.66666667 0.87677544]] cellpar = Cell([[7.1390107360346855, -1.7166086852192659e-16, -1.26695160952483e-34], [-3.5695053680173428, 6.18256465529588, -9.050762002804398e-35], [6.80630503135915e-38, -6.588261015858017e-34, 25.28374019904178]]) forces = [[-3.73691682e-24 6.47252980e-24 -4.41398692e-10] [ 3.50624294e-24 7.45805903e-25 -4.41398692e-10] [ 3.73691682e-24 -6.47252980e-24 4.41398692e-10] [-3.50624294e-24 -7.45805903e-25 4.41398692e-10]] stress = [-4.52982060e-11 -4.52982060e-11 5.65803278e-11 -6.89015737e-29 -2.38682053e-29 -9.49761749e-28] energy per atom = -2.887905837273073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0