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 16:42:50 -283.792722 5.540617 BFGS: 1 16:42:51 -288.976598 3.017728 BFGS: 2 16:42:51 -289.009210 2.950339 BFGS: 3 16:42:52 -290.440338 2.183913 BFGS: 4 16:42:53 -289.527164 3.790851 BFGS: 5 16:42:53 -290.999589 2.381323 BFGS: 6 16:42:54 -290.962292 2.144329 BFGS: 7 16:42:55 -291.389687 1.123553 BFGS: 8 16:42:55 -291.597235 1.728957 BFGS: 9 16:42:56 -291.782240 1.876869 BFGS: 10 16:42:57 -291.964765 1.911790 BFGS: 11 16:42:58 -292.145206 1.895215 BFGS: 12 16:42:58 -292.322410 1.847228 BFGS: 13 16:42:59 -292.495298 1.777284 BFGS: 14 16:43:00 -292.662986 1.708418 BFGS: 15 16:43:00 -292.824759 1.633596 BFGS: 16 16:43:01 -292.980066 1.552032 BFGS: 17 16:43:01 -293.128525 1.466355 BFGS: 18 16:43:02 -293.268653 1.378905 BFGS: 19 16:43:03 -293.401580 1.283189 BFGS: 20 16:43:03 -293.525078 1.193330 BFGS: 21 16:43:04 -293.640040 1.110706 BFGS: 22 16:43:05 -293.747306 1.036216 BFGS: 23 16:43:05 -293.847753 0.970712 BFGS: 24 16:43:06 -293.942347 0.915069 BFGS: 25 16:43:07 -294.032186 0.870141 BFGS: 26 16:43:07 -294.118526 0.836683 BFGS: 27 16:43:08 -294.202779 0.815229 BFGS: 28 16:43:09 -294.286459 0.805878 BFGS: 29 16:43:09 -294.370966 0.807740 BFGS: 30 16:43:10 -294.465808 0.839994 BFGS: 31 16:43:11 -294.580405 0.913201 BFGS: 32 16:43:11 -294.716972 1.029199 BFGS: 33 16:43:12 -294.867865 1.174852 BFGS: 34 16:43:13 -295.018517 1.323098 BFGS: 35 16:43:13 -295.179749 1.618813 BFGS: 36 16:43:14 -295.302953 1.666895 BFGS: 37 16:43:15 -295.414790 1.691715 BFGS: 38 16:43:15 -295.518231 1.699338 BFGS: 39 16:43:16 -295.615421 1.697352 BFGS: 40 16:43:17 -295.707901 1.689634 BFGS: 41 16:43:17 -295.796756 1.678144 BFGS: 42 16:43:18 -295.882677 1.661257 BFGS: 43 16:43:19 -295.966125 1.643948 BFGS: 44 16:43:19 -296.047578 1.625546 BFGS: 45 16:43:20 -296.127308 1.606822 BFGS: 46 16:43:21 -296.205552 1.587964 BFGS: 47 16:43:22 -296.282484 1.569402 BFGS: 48 16:43:23 -296.358251 1.551458 BFGS: 49 16:43:23 -296.432974 1.534477 BFGS: 50 16:43:24 -296.506758 1.518784 BFGS: 51 16:43:25 -296.579702 1.504701 BFGS: 52 16:43:26 -296.651898 1.492547 BFGS: 53 16:43:27 -296.723438 1.482634 BFGS: 54 16:43:27 -296.794419 1.475260 BFGS: 55 16:43:28 -296.864942 1.470696 BFGS: 56 16:43:29 -296.935117 1.469172 BFGS: 57 16:43:30 -297.005060 1.470849 BFGS: 58 16:43:30 -297.074897 1.475796 BFGS: 59 16:43:31 -297.144754 1.483959 BFGS: 60 16:43:32 -297.214746 1.495134 BFGS: 61 16:43:33 -297.284935 1.508949 BFGS: 62 16:43:34 -297.353949 1.525299 BFGS: 63 16:43:35 -297.415889 1.536840 BFGS: 64 16:43:35 -297.511808 1.565606 BFGS: 65 16:43:36 -297.597645 1.588711 BFGS: 66 16:43:37 -297.682213 1.603492 BFGS: 67 16:43:38 -297.765263 1.610048 BFGS: 68 16:43:39 -297.846809 1.610500 BFGS: 69 16:43:39 -297.926458 1.580856 BFGS: 70 16:43:40 -298.003996 1.572524 BFGS: 71 16:43:41 -298.080716 1.563653 BFGS: 72 16:43:42 -298.156820 1.554282 BFGS: 73 16:43:42 -298.232469 1.544845 BFGS: 74 16:43:43 -298.307765 1.535563 BFGS: 75 16:43:44 -298.382785 1.526488 BFGS: 76 16:43:45 -298.457578 1.517519 BFGS: 77 16:43:45 -298.532172 1.508341 BFGS: 78 16:43:46 -298.606565 1.498398 BFGS: 79 16:43:47 -298.680726 1.486861 BFGS: 80 16:43:48 -298.754586 1.472723 BFGS: 81 16:43:48 -298.828035 1.455074 BFGS: 82 16:43:49 -298.900939 1.433488 BFGS: 83 16:43:50 -298.973155 1.408245 BFGS: 84 16:43:51 -299.044547 1.380150 BFGS: 85 16:43:51 -299.115007 1.350153 BFGS: 86 16:43:52 -299.184447 1.319091 BFGS: 87 16:43:53 -299.252804 1.287583 BFGS: 88 16:43:54 -299.320033 1.256050 BFGS: 89 16:43:54 -299.386103 1.224743 BFGS: 90 16:43:55 -299.450997 1.193841 BFGS: 91 16:43:56 -299.514704 1.163359 BFGS: 92 16:43:57 -299.576882 1.121812 BFGS: 93 16:43:57 -299.636520 1.067707 BFGS: 94 16:43:58 -299.695175 1.080601 BFGS: 95 16:43:59 -299.752357 1.011712 BFGS: 96 16:43:59 -299.808455 0.992540 BFGS: 97 16:44:00 -299.863323 0.956519 BFGS: 98 16:44:01 -299.917078 0.928093 BFGS: 99 16:44:02 -299.969691 0.897355 BFGS: 100 16:44:02 -300.021194 0.868447 BFGS: 101 16:44:03 -300.071594 0.839274 BFGS: 102 16:44:04 -300.120911 0.821736 BFGS: 103 16:44:04 -300.169160 0.823680 BFGS: 104 16:44:05 -300.216360 0.825343 BFGS: 105 16:44:06 -300.262527 0.826586 BFGS: 106 16:44:07 -300.307679 0.827459 BFGS: 107 16:44:08 -300.351834 0.827891 BFGS: 108 16:44:08 -300.395009 0.827896 BFGS: 109 16:44:09 -300.437221 0.827431 BFGS: 110 16:44:10 -300.478490 0.826496 BFGS: 111 16:44:11 -300.518832 0.825061 BFGS: 112 16:44:12 -300.558265 0.823121 BFGS: 113 16:44:13 -300.596810 0.820655 BFGS: 114 16:44:14 -300.634484 0.817658 BFGS: 115 16:44:14 -300.671311 0.814111 BFGS: 116 16:44:15 -300.704997 0.834245 BFGS: 117 16:44:16 -300.739068 0.820450 BFGS: 118 16:44:17 -300.772399 0.817903 BFGS: 119 16:44:18 -300.804804 0.805444 BFGS: 120 16:44:19 -300.836076 0.766023 BFGS: 121 16:44:19 -300.866707 0.755160 BFGS: 122 16:44:20 -300.896536 0.749566 BFGS: 123 16:44:21 -300.925581 0.737237 BFGS: 124 16:44:22 -300.954100 0.727106 BFGS: 125 16:44:23 -300.982101 0.713521 BFGS: 126 16:44:23 -301.009745 0.700576 BFGS: 127 16:44:24 -301.037076 0.685586 BFGS: 128 16:44:25 -301.064229 0.670427 BFGS: 129 16:44:26 -301.091280 0.670292 BFGS: 130 16:44:27 -301.118361 0.671110 BFGS: 131 16:44:28 -301.145577 0.671734 BFGS: 132 16:44:28 -301.173063 0.671185 BFGS: 133 16:44:29 -301.200944 0.670056 BFGS: 134 16:44:30 -301.229366 0.667742 BFGS: 135 16:44:31 -301.258464 0.664523 BFGS: 136 16:44:32 -301.288388 0.659993 BFGS: 137 16:44:33 -301.319280 0.654239 BFGS: 138 16:44:34 -301.351283 0.646950 BFGS: 139 16:44:35 -301.384532 0.638083 BFGS: 140 16:44:35 -301.419150 0.627358 BFGS: 141 16:44:36 -301.455243 0.614626 BFGS: 142 16:44:37 -301.492895 0.599593 BFGS: 143 16:44:38 -301.532150 0.582005 BFGS: 144 16:44:39 -301.573012 0.561498 BFGS: 145 16:44:40 -301.615418 0.537674 BFGS: 146 16:44:41 -301.659227 0.509997 BFGS: 147 16:44:41 -301.700765 0.480426 BFGS: 148 16:44:42 -301.738942 0.449797 BFGS: 149 16:44:43 -301.773863 0.418153 BFGS: 150 16:44:44 -301.805578 0.385526 BFGS: 151 16:44:44 -301.834102 0.351918 BFGS: 152 16:44:45 -301.859429 0.317297 BFGS: 153 16:44:46 -301.881545 0.281574 BFGS: 154 16:44:47 -301.900447 0.280346 BFGS: 155 16:44:48 -301.916180 0.311119 BFGS: 156 16:44:48 -301.928960 0.355490 BFGS: 157 16:44:49 -301.939091 0.394627 BFGS: 158 16:44:50 -301.946226 0.401489 BFGS: 159 16:44:51 -301.953506 0.391591 BFGS: 160 16:44:52 -301.960993 0.368598 BFGS: 161 16:44:52 -301.968426 0.332920 BFGS: 162 16:44:53 -301.975665 0.283394 BFGS: 163 16:44:54 -301.983345 0.214790 BFGS: 164 16:44:55 -301.991861 0.180615 BFGS: 165 16:44:56 -302.013668 0.168854 BFGS: 166 16:44:57 -302.034183 0.140462 BFGS: 167 16:44:57 -302.049686 0.118609 BFGS: 168 16:44:58 -302.063153 0.111800 BFGS: 169 16:44:59 -302.075019 0.112417 BFGS: 170 16:45:00 -302.085320 0.109423 BFGS: 171 16:45:01 -302.094008 0.103322 BFGS: 172 16:45:01 -302.101017 0.094281 BFGS: 173 16:45:02 -302.106191 0.082288 BFGS: 174 16:45:03 -302.109495 0.066941 BFGS: 175 16:45:04 -302.111124 0.046209 BFGS: 176 16:45:04 -302.111486 0.030556 BFGS: 177 16:45:05 -302.111753 0.013900 BFGS: 178 16:45:06 -302.111851 0.007193 BFGS: 179 16:45:06 -302.111882 0.004878 BFGS: 180 16:45:07 -302.111893 0.002790 BFGS: 181 16:45:08 -302.111897 0.002268 BFGS: 182 16:45:09 -302.111900 0.002109 BFGS: 183 16:45:09 -302.111902 0.001480 BFGS: 184 16:45:10 -302.111904 0.000801 BFGS: 185 16:45:11 -302.111905 0.000366 BFGS: 186 16:45:12 -302.111905 0.000124 BFGS: 187 16:45:13 -302.111905 0.000052 BFGS: 188 16:45:13 -302.111905 0.000019 BFGS: 189 16:45:14 -302.111905 0.000004 BFGS: 190 16:45:15 -302.111905 0.000001 BFGS: 191 16:45:16 -302.111905 0.000000 BFGS: 192 16:45:17 -302.111905 0.000000 BFGS: 193 16:45:17 -302.111905 0.000000 BFGS: 194 16:45:18 -302.111905 0.000000 BFGS: 195 16:45:19 -302.111905 0.000000 Minimization converged after 195 steps. Maximum force component: 4.49637197087782e-09 eV/Angstrom Maximum stress component: 1.197186806280854e-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 = [[1.23259516e-32 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 4.37281828e-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([[5.735350252922835, -8.602310625480403e-18, 8.917684012826922e-32], [-2.8676751264614175, 4.966959018632682, 1.7775775416967352e-31], [1.9173597030879546e-31, 3.662849439471264e-31, 10.024720681718335]]) forces = [[ 5.02710399e-31 -8.70719953e-31 -8.78678915e-30] [-5.02710399e-31 8.70719953e-31 -8.78678915e-30] [ 5.02710399e-31 -8.70719953e-31 -8.78678915e-30] [-2.51355200e-31 7.14263884e-41 1.95484308e-09] [-2.51355200e-30 -4.35359976e-31 -1.95484308e-09] [-2.51355200e-31 -4.35359976e-31 1.95484308e-09] [-2.01084160e-30 -7.14263850e-41 -1.95484308e-09] [ 3.73889079e-41 -8.70719953e-31 1.95484308e-09] [-2.01084160e-30 -7.14263850e-41 -1.95484308e-09] [-1.47801529e-09 8.53332527e-10 -4.49637197e-09] [-5.00753406e-25 -1.70666505e-09 -4.49637197e-09] [ 1.47801529e-09 8.53332527e-10 -4.49637197e-09] [ 1.47801529e-09 -8.53332527e-10 4.49637197e-09] [-1.47801529e-09 -8.53332527e-10 4.49637197e-09] [ 8.71630998e-26 1.70666505e-09 4.49637197e-09] [-1.47801529e-09 8.53332527e-10 -4.49637197e-09] [-8.71630998e-26 -1.70666505e-09 -4.49637197e-09] [ 1.47801529e-09 8.53332527e-10 -4.49637197e-09] [ 1.47801529e-09 -8.53332527e-10 4.49637197e-09] [-1.47801529e-09 -8.53332527e-10 4.49637197e-09] [ 2.04242748e-25 1.70666505e-09 4.49637197e-09] [-1.47801529e-09 8.53332527e-10 -4.49637197e-09] [ 3.57602888e-25 -1.70666505e-09 -4.49637197e-09] [ 1.47801529e-09 8.53332527e-10 -4.49637197e-09] [ 1.47801529e-09 -8.53332527e-10 4.49637197e-09] [-1.47801529e-09 -8.53332527e-10 4.49637197e-09] [-2.09347559e-25 1.70666505e-09 4.49637197e-09] [-9.79528715e-10 5.65531168e-10 3.68371156e-10] [-1.04369738e-26 -1.13106234e-09 3.68371156e-10] [ 9.79528715e-10 5.65531168e-10 3.68371156e-10] [ 9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-4.81028501e-26 1.13106234e-09 -3.68371156e-10] [-9.79528715e-10 5.65531168e-10 3.68371156e-10] [ 4.81028501e-26 -1.13106234e-09 3.68371156e-10] [ 9.79528715e-10 5.65531168e-10 3.68371156e-10] [ 9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-3.44613509e-25 1.13106234e-09 -3.68371156e-10] [-9.79528715e-10 5.65531168e-10 3.68371156e-10] [ 1.96358179e-25 -1.13106234e-09 3.68371156e-10] [ 9.79528715e-10 5.65531168e-10 3.68371156e-10] [ 9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-9.79528715e-10 -5.65531168e-10 -3.68371156e-10] [-1.37818355e-25 1.13106234e-09 -3.68371156e-10]] stress = [ 8.31519620e-11 8.31519620e-11 -1.19718681e-10 -1.40826716e-32 1.22196335e-41 4.02734067e-26] energy per atom = -6.5623315165105165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0