element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:58:19 -283.792722 5.540617 BFGS: 1 15:58:20 -288.976598 3.017728 BFGS: 2 15:58:20 -289.009210 2.950339 BFGS: 3 15:58:21 -290.440338 2.183913 BFGS: 4 15:58:21 -289.527164 3.790851 BFGS: 5 15:58:22 -290.999589 2.381323 BFGS: 6 15:58:23 -290.962292 2.144329 BFGS: 7 15:58:24 -291.389687 1.123553 BFGS: 8 15:58:26 -291.597235 1.728957 BFGS: 9 15:58:27 -291.782240 1.876869 BFGS: 10 15:58:28 -291.964765 1.911790 BFGS: 11 15:58:29 -292.145206 1.895215 BFGS: 12 15:58:29 -292.322410 1.847228 BFGS: 13 15:58:31 -292.495298 1.777284 BFGS: 14 15:58:31 -292.662986 1.708418 BFGS: 15 15:58:32 -292.824759 1.633596 BFGS: 16 15:58:33 -292.980066 1.552032 BFGS: 17 15:58:34 -293.128525 1.466355 BFGS: 18 15:58:34 -293.268653 1.378905 BFGS: 19 15:58:36 -293.401580 1.283189 BFGS: 20 15:58:37 -293.525078 1.193330 BFGS: 21 15:58:38 -293.640040 1.110706 BFGS: 22 15:58:39 -293.747306 1.036216 BFGS: 23 15:58:42 -293.847753 0.970712 BFGS: 24 15:58:43 -293.942347 0.915069 BFGS: 25 15:58:45 -294.032186 0.870141 BFGS: 26 15:58:46 -294.118526 0.836683 BFGS: 27 15:58:48 -294.202779 0.815229 BFGS: 28 15:58:49 -294.286459 0.805878 BFGS: 29 15:58:51 -294.370966 0.807740 BFGS: 30 15:58:52 -294.465808 0.839994 BFGS: 31 15:58:53 -294.580405 0.913201 BFGS: 32 15:58:54 -294.716972 1.029199 BFGS: 33 15:58:55 -294.867865 1.174852 BFGS: 34 15:58:56 -295.018517 1.323098 BFGS: 35 15:58:58 -295.179749 1.618813 BFGS: 36 15:58:59 -295.302953 1.666895 BFGS: 37 15:59:00 -295.414790 1.691715 BFGS: 38 15:59:01 -295.518231 1.699338 BFGS: 39 15:59:02 -295.615421 1.697352 BFGS: 40 15:59:02 -295.707901 1.689634 BFGS: 41 15:59:03 -295.796756 1.678144 BFGS: 42 15:59:05 -295.882677 1.661257 BFGS: 43 15:59:05 -295.966125 1.643948 BFGS: 44 15:59:07 -296.047578 1.625546 BFGS: 45 15:59:07 -296.127308 1.606822 BFGS: 46 15:59:08 -296.205552 1.587964 BFGS: 47 15:59:09 -296.282484 1.569402 BFGS: 48 15:59:10 -296.358251 1.551458 BFGS: 49 15:59:12 -296.432974 1.534477 BFGS: 50 15:59:13 -296.506758 1.518784 BFGS: 51 15:59:14 -296.579702 1.504701 BFGS: 52 15:59:15 -296.651898 1.492547 BFGS: 53 15:59:16 -296.723438 1.482634 BFGS: 54 15:59:16 -296.794419 1.475260 BFGS: 55 15:59:17 -296.864942 1.470696 BFGS: 56 15:59:18 -296.935117 1.469172 BFGS: 57 15:59:19 -297.005060 1.470849 BFGS: 58 15:59:21 -297.074897 1.475796 BFGS: 59 15:59:22 -297.144754 1.483959 BFGS: 60 15:59:23 -297.214746 1.495134 BFGS: 61 15:59:24 -297.284935 1.508949 BFGS: 62 15:59:25 -297.353949 1.525299 BFGS: 63 15:59:25 -297.415889 1.536840 BFGS: 64 15:59:26 -297.511808 1.565606 BFGS: 65 15:59:27 -297.597645 1.588711 BFGS: 66 15:59:28 -297.682213 1.603492 BFGS: 67 15:59:28 -297.765263 1.610048 BFGS: 68 15:59:29 -297.846809 1.610500 BFGS: 69 15:59:30 -297.926458 1.580856 BFGS: 70 15:59:31 -298.003996 1.572524 BFGS: 71 15:59:32 -298.080716 1.563654 BFGS: 72 15:59:33 -298.156820 1.554283 BFGS: 73 15:59:33 -298.232469 1.544845 BFGS: 74 15:59:34 -298.307765 1.535563 BFGS: 75 15:59:35 -298.382785 1.526489 BFGS: 76 15:59:35 -298.457578 1.517519 BFGS: 77 15:59:36 -298.532172 1.508342 BFGS: 78 15:59:36 -298.606565 1.498399 BFGS: 79 15:59:37 -298.680727 1.486861 BFGS: 80 15:59:37 -298.754586 1.472724 BFGS: 81 15:59:38 -298.828036 1.455075 BFGS: 82 15:59:39 -298.900940 1.433488 BFGS: 83 15:59:39 -298.973155 1.408245 BFGS: 84 15:59:40 -299.044548 1.380150 BFGS: 85 15:59:40 -299.115008 1.350153 BFGS: 86 15:59:41 -299.184448 1.319091 BFGS: 87 15:59:42 -299.252805 1.287583 BFGS: 88 15:59:43 -299.320034 1.256050 BFGS: 89 15:59:44 -299.386105 1.224743 BFGS: 90 15:59:45 -299.450998 1.193841 BFGS: 91 15:59:45 -299.514706 1.163359 BFGS: 92 15:59:46 -299.576883 1.121812 BFGS: 93 15:59:47 -299.636521 1.067707 BFGS: 94 15:59:48 -299.695176 1.080601 BFGS: 95 15:59:48 -299.752358 1.011712 BFGS: 96 15:59:49 -299.808457 0.992540 BFGS: 97 15:59:49 -299.863325 0.956518 BFGS: 98 15:59:50 -299.917079 0.928093 BFGS: 99 15:59:50 -299.969692 0.897354 BFGS: 100 15:59:51 -300.021196 0.868447 BFGS: 101 15:59:52 -300.071596 0.839274 BFGS: 102 15:59:53 -300.120913 0.821733 BFGS: 103 15:59:53 -300.169162 0.823676 BFGS: 104 15:59:54 -300.216361 0.825340 BFGS: 105 15:59:55 -300.262528 0.826583 BFGS: 106 15:59:55 -300.307681 0.827456 BFGS: 107 15:59:56 -300.351835 0.827888 BFGS: 108 15:59:56 -300.395011 0.827893 BFGS: 109 15:59:57 -300.437223 0.827428 BFGS: 110 15:59:58 -300.478492 0.826493 BFGS: 111 15:59:58 -300.518833 0.825057 BFGS: 112 15:59:59 -300.558267 0.823118 BFGS: 113 15:59:59 -300.596811 0.820652 BFGS: 114 16:00:00 -300.634486 0.817654 BFGS: 115 16:00:01 -300.671313 0.814108 BFGS: 116 16:00:02 -300.704999 0.834241 BFGS: 117 16:00:02 -300.739069 0.820446 BFGS: 118 16:00:03 -300.772401 0.817899 BFGS: 119 16:00:04 -300.804806 0.805440 BFGS: 120 16:00:05 -300.836077 0.766019 BFGS: 121 16:00:06 -300.866708 0.755157 BFGS: 122 16:00:06 -300.896538 0.749562 BFGS: 123 16:00:07 -300.925582 0.737234 BFGS: 124 16:00:08 -300.954101 0.727102 BFGS: 125 16:00:08 -300.982102 0.713517 BFGS: 126 16:00:09 -301.009746 0.700572 BFGS: 127 16:00:09 -301.037077 0.685583 BFGS: 128 16:00:10 -301.064230 0.670423 BFGS: 129 16:00:10 -301.091281 0.670292 BFGS: 130 16:00:11 -301.118362 0.671110 BFGS: 131 16:00:12 -301.145577 0.671734 BFGS: 132 16:00:12 -301.173064 0.671186 BFGS: 133 16:00:12 -301.200945 0.670056 BFGS: 134 16:00:13 -301.229366 0.667742 BFGS: 135 16:00:13 -301.258464 0.664523 BFGS: 136 16:00:14 -301.288389 0.659993 BFGS: 137 16:00:14 -301.319280 0.654239 BFGS: 138 16:00:15 -301.351284 0.646950 BFGS: 139 16:00:16 -301.384532 0.638083 BFGS: 140 16:00:16 -301.419150 0.627358 BFGS: 141 16:00:16 -301.455243 0.614626 BFGS: 142 16:00:17 -301.492895 0.599592 BFGS: 143 16:00:17 -301.532150 0.582005 BFGS: 144 16:00:18 -301.573012 0.561497 BFGS: 145 16:00:18 -301.615418 0.537674 BFGS: 146 16:00:19 -301.659227 0.509997 BFGS: 147 16:00:19 -301.700764 0.480426 BFGS: 148 16:00:19 -301.738942 0.449796 BFGS: 149 16:00:20 -301.773863 0.418153 BFGS: 150 16:00:21 -301.805578 0.385525 BFGS: 151 16:00:21 -301.834101 0.351918 BFGS: 152 16:00:22 -301.859428 0.317296 BFGS: 153 16:00:23 -301.881544 0.281573 BFGS: 154 16:00:23 -301.900446 0.280348 BFGS: 155 16:00:24 -301.916179 0.311122 BFGS: 156 16:00:25 -301.928959 0.355493 BFGS: 157 16:00:25 -301.939090 0.394629 BFGS: 158 16:00:26 -301.946225 0.401491 BFGS: 159 16:00:26 -301.953505 0.391593 BFGS: 160 16:00:27 -301.960992 0.368599 BFGS: 161 16:00:28 -301.968426 0.332921 BFGS: 162 16:00:28 -301.975664 0.283395 BFGS: 163 16:00:29 -301.983345 0.214790 BFGS: 164 16:00:29 -301.991860 0.180617 BFGS: 165 16:00:29 -302.013667 0.168855 BFGS: 166 16:00:30 -302.034182 0.140463 BFGS: 167 16:00:30 -302.049685 0.118609 BFGS: 168 16:00:30 -302.063153 0.111798 BFGS: 169 16:00:31 -302.075019 0.112416 BFGS: 170 16:00:31 -302.085320 0.109422 BFGS: 171 16:00:31 -302.094008 0.103321 BFGS: 172 16:00:31 -302.101017 0.094280 BFGS: 173 16:00:31 -302.106191 0.082287 BFGS: 174 16:00:31 -302.109495 0.066941 BFGS: 175 16:00:32 -302.111124 0.046209 BFGS: 176 16:00:32 -302.111486 0.030557 BFGS: 177 16:00:33 -302.111753 0.013900 BFGS: 178 16:00:33 -302.111851 0.007193 BFGS: 179 16:00:33 -302.111882 0.004878 BFGS: 180 16:00:34 -302.111893 0.002790 BFGS: 181 16:00:35 -302.111897 0.002268 BFGS: 182 16:00:35 -302.111900 0.002109 BFGS: 183 16:00:36 -302.111902 0.001480 BFGS: 184 16:00:36 -302.111904 0.000801 BFGS: 185 16:00:37 -302.111905 0.000366 BFGS: 186 16:00:38 -302.111905 0.000124 BFGS: 187 16:00:38 -302.111905 0.000052 BFGS: 188 16:00:38 -302.111905 0.000019 BFGS: 189 16:00:39 -302.111905 0.000004 BFGS: 190 16:00:39 -302.111905 0.000001 BFGS: 191 16:00:40 -302.111905 0.000000 BFGS: 192 16:00:41 -302.111905 0.000000 BFGS: 193 16:00:41 -302.111905 0.000000 BFGS: 194 16:00:42 -302.111905 0.000000 BFGS: 195 16:00:42 -302.111905 0.000000 Minimization converged after 195 steps. Maximum force component: 4.497193474269704e-09 eV/Angstrom Maximum stress component: 1.1976815325132694e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 1.42090831e-32 2.94453289e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 4.87447948e-32 8.36049030e-01] [0.00000000e+00 8.82887777e-17 1.63950970e-01] [6.66666667e-01 3.33333333e-01 1.69382364e-01] [6.66666667e-01 3.33333333e-01 4.97284303e-01] [3.33333333e-01 6.66666667e-01 5.02715697e-01] [3.33333333e-01 6.66666667e-01 8.30617636e-01] [1.80848479e-01 8.19151521e-01 5.39145501e-01] [1.80848479e-01 3.61696959e-01 5.39145501e-01] [6.38303041e-01 8.19151521e-01 5.39145501e-01] [8.19151521e-01 1.80848479e-01 4.60854499e-01] [3.61696959e-01 1.80848479e-01 4.60854499e-01] [8.19151521e-01 6.38303041e-01 4.60854499e-01] [8.47515146e-01 1.52484854e-01 8.72478834e-01] [8.47515146e-01 6.95030292e-01 8.72478834e-01] [3.04969708e-01 1.52484854e-01 8.72478834e-01] [4.85818187e-01 5.14181813e-01 7.94187832e-01] [2.83636256e-02 5.14181813e-01 7.94187832e-01] [4.85818187e-01 9.71636374e-01 7.94187832e-01] [5.14181813e-01 4.85818187e-01 2.05812168e-01] [5.14181813e-01 2.83636256e-02 2.05812168e-01] [9.71636374e-01 4.85818187e-01 2.05812168e-01] [1.52484854e-01 8.47515146e-01 1.27521166e-01] [6.95030292e-01 8.47515146e-01 1.27521166e-01] [1.52484854e-01 3.04969708e-01 1.27521166e-01] [9.86267384e-02 9.01373262e-01 3.78776186e-01] [9.86267384e-02 1.97253477e-01 3.78776186e-01] [8.02746523e-01 9.01373262e-01 3.78776186e-01] [9.01373262e-01 9.86267384e-02 6.21223814e-01] [1.97253477e-01 9.86267384e-02 6.21223814e-01] [9.01373262e-01 8.02746523e-01 6.21223814e-01] [7.65293405e-01 2.34706595e-01 7.12109520e-01] [7.65293405e-01 5.30586810e-01 7.12109520e-01] [4.69413190e-01 2.34706595e-01 7.12109520e-01] [5.68039928e-01 4.31960072e-01 9.54557147e-01] [8.63920143e-01 4.31960072e-01 9.54557147e-01] [5.68039928e-01 1.36079857e-01 9.54557147e-01] [4.31960072e-01 5.68039928e-01 4.54428530e-02] [4.31960072e-01 8.63920143e-01 4.54428530e-02] [1.36079857e-01 5.68039928e-01 4.54428530e-02] [2.34706595e-01 7.65293405e-01 2.87890480e-01] [5.30586810e-01 7.65293405e-01 2.87890480e-01] [2.34706595e-01 4.69413190e-01 2.87890480e-01]] cellpar = Cell([[5.735350252922891, 4.940627664362657e-18, 8.909870799964205e-32], [-2.8676751264614455, 4.966959018632723, 1.7760114498014435e-31], [1.9154502742050326e-31, 3.657916681181538e-31, 10.024720681718206]]) forces = [[-2.51355200e-31 4.35359976e-31 -6.59009186e-31] [-1.00542080e-30 1.74143991e-30 1.75735783e-30] [-5.02710399e-31 8.70719953e-31 -8.78678915e-31] [ 1.00542080e-30 -8.70719953e-31 1.95496768e-09] [-5.02710399e-31 -4.35359976e-31 -1.95496768e-09] [ 5.02710399e-31 -1.30607993e-30 1.95496768e-09] [-1.00542080e-30 -7.13347453e-41 -1.95496768e-09] [ 1.25677600e-30 -1.30607993e-30 1.95496768e-09] [-1.25677600e-30 4.35359976e-31 -1.95496768e-09] [-1.47834806e-09 8.53524652e-10 -4.49719347e-09] [-3.06945517e-25 -1.70704930e-09 -4.49719347e-09] [ 1.47834806e-09 8.53524652e-10 -4.49719347e-09] [ 1.47834806e-09 -8.53524652e-10 4.49719347e-09] [-1.47834806e-09 -8.53524652e-10 4.49719347e-09] [ 2.48405693e-25 1.70704930e-09 4.49719347e-09] [-1.47834806e-09 8.53524652e-10 -4.49719347e-09] [ 1.06644789e-25 -1.70704930e-09 -4.49719347e-09] [ 1.47834806e-09 8.53524652e-10 -4.49719347e-09] [ 1.47834806e-09 -8.53524652e-10 4.49719347e-09] [-1.47834806e-09 -8.53524652e-10 4.49719347e-09] [ 3.06945517e-25 1.70704930e-09 4.49719347e-09] [-1.47834806e-09 8.53524652e-10 -4.49719347e-09] [-6.61996000e-25 -1.70704930e-09 -4.49719347e-09] [ 1.47834806e-09 8.53524652e-10 -4.49719347e-09] [ 1.47834806e-09 -8.53524652e-10 4.49719347e-09] [-1.47834806e-09 -8.53524652e-10 4.49719347e-09] [ 5.13740670e-25 1.70704930e-09 4.49719347e-09] [-9.79675655e-10 5.65616003e-10 3.68514976e-10] [ 3.97859225e-26 -1.13123201e-09 3.68514976e-10] [ 9.79675655e-10 5.65616003e-10 3.68514976e-10] [ 9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [-9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [ 6.36116540e-26 1.13123201e-09 -3.68514976e-10] [-9.79675655e-10 5.65616003e-10 3.68514976e-10] [-6.36116540e-26 -1.13123201e-09 3.68514976e-10] [ 9.79675655e-10 5.65616003e-10 3.68514976e-10] [ 9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [-9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [-2.17311164e-25 1.13123201e-09 -3.68514976e-10] [-9.79675655e-10 5.65616003e-10 3.68514976e-10] [ 3.97859225e-26 -1.13123201e-09 3.68514976e-10] [ 9.79675655e-10 5.65616003e-10 3.68514976e-10] [ 9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [-9.79675655e-10 -5.65616003e-10 -3.68514976e-10] [-3.97859225e-26 1.13123201e-09 -3.68514976e-10]] stress = [ 8.31465150e-11 8.31465150e-11 -1.19768153e-10 -1.76033392e-33 -3.04898784e-33 -1.87199467e-26] energy per atom = -6.562331516510527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0