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 15:50:37 -283.792722 5.5406 BFGS: 1 15:50:37 -288.976598 3.0177 BFGS: 2 15:50:38 -289.009210 2.9503 BFGS: 3 15:50:38 -290.440338 2.1839 BFGS: 4 15:50:39 -289.527164 3.7909 BFGS: 5 15:50:39 -290.999589 2.3813 BFGS: 6 15:50:40 -290.962292 2.1443 BFGS: 7 15:50:41 -291.389687 1.1236 BFGS: 8 15:50:41 -291.597235 1.7290 BFGS: 9 15:50:42 -291.782240 1.8769 BFGS: 10 15:50:43 -291.964765 1.9118 BFGS: 11 15:50:44 -292.145206 1.8952 BFGS: 12 15:50:45 -292.322410 1.8472 BFGS: 13 15:50:45 -292.495298 1.7773 BFGS: 14 15:50:46 -292.662986 1.7084 BFGS: 15 15:50:46 -292.824759 1.6336 BFGS: 16 15:50:46 -292.980066 1.5520 BFGS: 17 15:50:47 -293.128525 1.4664 BFGS: 18 15:50:47 -293.268653 1.3789 BFGS: 19 15:50:48 -293.401580 1.2832 BFGS: 20 15:50:48 -293.525078 1.1933 BFGS: 21 15:50:49 -293.640040 1.1107 BFGS: 22 15:50:49 -293.747306 1.0362 BFGS: 23 15:50:49 -293.847753 0.9707 BFGS: 24 15:50:50 -293.942347 0.9151 BFGS: 25 15:50:50 -294.032186 0.8701 BFGS: 26 15:50:50 -294.118526 0.8367 BFGS: 27 15:50:51 -294.202779 0.8152 BFGS: 28 15:50:51 -294.286459 0.8059 BFGS: 29 15:50:52 -294.370966 0.8077 BFGS: 30 15:50:52 -294.465808 0.8400 BFGS: 31 15:50:52 -294.580405 0.9132 BFGS: 32 15:50:53 -294.716972 1.0292 BFGS: 33 15:50:53 -294.867865 1.1749 BFGS: 34 15:50:53 -295.018517 1.3231 BFGS: 35 15:50:54 -295.179749 1.6188 BFGS: 36 15:50:54 -295.302953 1.6669 BFGS: 37 15:50:55 -295.414790 1.6917 BFGS: 38 15:50:55 -295.518231 1.6993 BFGS: 39 15:50:55 -295.615421 1.6974 BFGS: 40 15:50:56 -295.707901 1.6896 BFGS: 41 15:50:56 -295.796756 1.6781 BFGS: 42 15:50:57 -295.882677 1.6613 BFGS: 43 15:50:57 -295.966125 1.6439 BFGS: 44 15:50:57 -296.047578 1.6255 BFGS: 45 15:50:58 -296.127308 1.6068 BFGS: 46 15:50:58 -296.205552 1.5880 BFGS: 47 15:50:58 -296.282484 1.5694 BFGS: 48 15:50:59 -296.358251 1.5515 BFGS: 49 15:50:59 -296.432974 1.5345 BFGS: 50 15:51:00 -296.506758 1.5188 BFGS: 51 15:51:00 -296.579702 1.5047 BFGS: 52 15:51:01 -296.651898 1.4925 BFGS: 53 15:51:01 -296.723438 1.4826 BFGS: 54 15:51:02 -296.794419 1.4753 BFGS: 55 15:51:02 -296.864942 1.4707 BFGS: 56 15:51:03 -296.935117 1.4692 BFGS: 57 15:51:03 -297.005060 1.4708 BFGS: 58 15:51:04 -297.074897 1.4758 BFGS: 59 15:51:04 -297.144754 1.4840 BFGS: 60 15:51:05 -297.214746 1.4951 BFGS: 61 15:51:06 -297.284935 1.5089 BFGS: 62 15:51:06 -297.353949 1.5253 BFGS: 63 15:51:06 -297.415889 1.5368 BFGS: 64 15:51:07 -297.511808 1.5656 BFGS: 65 15:51:07 -297.597645 1.5887 BFGS: 66 15:51:08 -297.682213 1.6035 BFGS: 67 15:51:08 -297.765263 1.6100 BFGS: 68 15:51:09 -297.846809 1.6105 BFGS: 69 15:51:09 -297.926458 1.5809 BFGS: 70 15:51:09 -298.003996 1.5725 BFGS: 71 15:51:10 -298.080716 1.5637 BFGS: 72 15:51:10 -298.156820 1.5543 BFGS: 73 15:51:11 -298.232469 1.5448 BFGS: 74 15:51:11 -298.307765 1.5356 BFGS: 75 15:51:12 -298.382785 1.5265 BFGS: 76 15:51:13 -298.457578 1.5175 BFGS: 77 15:51:13 -298.532172 1.5083 BFGS: 78 15:51:14 -298.606565 1.4984 BFGS: 79 15:51:14 -298.680726 1.4869 BFGS: 80 15:51:15 -298.754586 1.4727 BFGS: 81 15:51:15 -298.828035 1.4551 BFGS: 82 15:51:16 -298.900939 1.4335 BFGS: 83 15:51:16 -298.973155 1.4082 BFGS: 84 15:51:17 -299.044547 1.3801 BFGS: 85 15:51:17 -299.115007 1.3502 BFGS: 86 15:51:18 -299.184447 1.3191 BFGS: 87 15:51:18 -299.252804 1.2876 BFGS: 88 15:51:18 -299.320033 1.2560 BFGS: 89 15:51:19 -299.386103 1.2247 BFGS: 90 15:51:19 -299.450997 1.1938 BFGS: 91 15:51:20 -299.514704 1.1634 BFGS: 92 15:51:21 -299.576882 1.1218 BFGS: 93 15:51:22 -299.636520 1.0677 BFGS: 94 15:51:23 -299.695175 1.0806 BFGS: 95 15:51:23 -299.752357 1.0117 BFGS: 96 15:51:24 -299.808455 0.9925 BFGS: 97 15:51:25 -299.863323 0.9565 BFGS: 98 15:51:25 -299.917078 0.9281 BFGS: 99 15:51:26 -299.969691 0.8974 BFGS: 100 15:51:26 -300.021194 0.8684 BFGS: 101 15:51:27 -300.071594 0.8393 BFGS: 102 15:51:27 -300.120911 0.8217 BFGS: 103 15:51:28 -300.169160 0.8237 BFGS: 104 15:51:28 -300.216360 0.8253 BFGS: 105 15:51:28 -300.262527 0.8266 BFGS: 106 15:51:29 -300.307679 0.8275 BFGS: 107 15:51:29 -300.351834 0.8279 BFGS: 108 15:51:30 -300.395009 0.8279 BFGS: 109 15:51:30 -300.437221 0.8274 BFGS: 110 15:51:31 -300.478490 0.8265 BFGS: 111 15:51:31 -300.518832 0.8251 BFGS: 112 15:51:32 -300.558265 0.8231 BFGS: 113 15:51:33 -300.596810 0.8207 BFGS: 114 15:51:33 -300.634484 0.8177 BFGS: 115 15:51:34 -300.671311 0.8141 BFGS: 116 15:51:34 -300.704997 0.8342 BFGS: 117 15:51:35 -300.739068 0.8204 BFGS: 118 15:51:36 -300.772399 0.8179 BFGS: 119 15:51:36 -300.804804 0.8054 BFGS: 120 15:51:37 -300.836076 0.7660 BFGS: 121 15:51:37 -300.866707 0.7552 BFGS: 122 15:51:37 -300.896536 0.7496 BFGS: 123 15:51:38 -300.925581 0.7372 BFGS: 124 15:51:39 -300.954100 0.7271 BFGS: 125 15:51:40 -300.982101 0.7135 BFGS: 126 15:51:41 -301.009745 0.7006 BFGS: 127 15:51:42 -301.037076 0.6856 BFGS: 128 15:51:43 -301.064229 0.6704 BFGS: 129 15:51:43 -301.091280 0.6703 BFGS: 130 15:51:44 -301.118361 0.6711 BFGS: 131 15:51:45 -301.145577 0.6717 BFGS: 132 15:51:46 -301.173063 0.6712 BFGS: 133 15:51:47 -301.200944 0.6701 BFGS: 134 15:51:47 -301.229366 0.6677 BFGS: 135 15:51:48 -301.258464 0.6645 BFGS: 136 15:51:48 -301.288388 0.6600 BFGS: 137 15:51:49 -301.319280 0.6542 BFGS: 138 15:51:50 -301.351283 0.6470 BFGS: 139 15:51:51 -301.384532 0.6381 BFGS: 140 15:51:52 -301.419150 0.6274 BFGS: 141 15:51:52 -301.455243 0.6146 BFGS: 142 15:51:53 -301.492895 0.5996 BFGS: 143 15:51:53 -301.532150 0.5820 BFGS: 144 15:51:54 -301.573012 0.5615 BFGS: 145 15:51:55 -301.615418 0.5377 BFGS: 146 15:51:55 -301.659227 0.5100 BFGS: 147 15:51:57 -301.700765 0.4804 BFGS: 148 15:51:57 -301.738942 0.4498 BFGS: 149 15:51:58 -301.773863 0.4182 BFGS: 150 15:51:59 -301.805578 0.3855 BFGS: 151 15:51:59 -301.834102 0.3519 BFGS: 152 15:52:00 -301.859429 0.3173 BFGS: 153 15:52:00 -301.881545 0.2816 BFGS: 154 15:52:01 -301.900447 0.2803 BFGS: 155 15:52:01 -301.916180 0.3111 BFGS: 156 15:52:02 -301.928960 0.3555 BFGS: 157 15:52:03 -301.939091 0.3946 BFGS: 158 15:52:03 -301.946226 0.4015 BFGS: 159 15:52:04 -301.953506 0.3916 BFGS: 160 15:52:05 -301.960993 0.3686 BFGS: 161 15:52:06 -301.968426 0.3329 BFGS: 162 15:52:07 -301.975665 0.2834 BFGS: 163 15:52:07 -301.983345 0.2148 BFGS: 164 15:52:08 -301.991861 0.1806 BFGS: 165 15:52:08 -302.013668 0.1689 BFGS: 166 15:52:09 -302.034183 0.1405 BFGS: 167 15:52:09 -302.049686 0.1186 BFGS: 168 15:52:10 -302.063153 0.1118 BFGS: 169 15:52:10 -302.075019 0.1124 BFGS: 170 15:52:11 -302.085320 0.1094 BFGS: 171 15:52:11 -302.094008 0.1033 BFGS: 172 15:52:12 -302.101017 0.0943 BFGS: 173 15:52:13 -302.106191 0.0823 BFGS: 174 15:52:13 -302.109495 0.0669 BFGS: 175 15:52:14 -302.111124 0.0462 BFGS: 176 15:52:15 -302.111486 0.0306 BFGS: 177 15:52:16 -302.111753 0.0139 BFGS: 178 15:52:16 -302.111851 0.0072 BFGS: 179 15:52:17 -302.111882 0.0049 BFGS: 180 15:52:17 -302.111893 0.0028 BFGS: 181 15:52:17 -302.111897 0.0023 BFGS: 182 15:52:18 -302.111900 0.0021 BFGS: 183 15:52:18 -302.111902 0.0015 BFGS: 184 15:52:19 -302.111904 0.0008 BFGS: 185 15:52:19 -302.111905 0.0004 BFGS: 186 15:52:20 -302.111905 0.0001 BFGS: 187 15:52:20 -302.111905 0.0001 BFGS: 188 15:52:20 -302.111905 0.0000 BFGS: 189 15:52:21 -302.111905 0.0000 BFGS: 190 15:52:21 -302.111905 0.0000 BFGS: 191 15:52:21 -302.111905 0.0000 BFGS: 192 15:52:22 -302.111905 0.0000 BFGS: 193 15:52:22 -302.111905 0.0000 BFGS: 194 15:52:22 -302.111905 0.0000 BFGS: 195 15:52:23 -302.111905 0.0000 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