element(s): ['B', 'H'] AFLOW prototype label: A3B5_oC64_36_2a2b_2a4b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9141', '1.2418974', '1.1514638', '0.76124269', '0.31998152', '0.70340368', '0.13880416', '0.6838337', '0.42085684', '0.58942058', '0.09521545', '0.89608859', '0.92412703', '0.31987217', '0.32146366', '0.29312319', '0.21059253', '0.79597957', '0.9695402', '0.40465214', '0.68180843', '0.74817249', '0.2085804', '0.37919244', '0.26915666', '0.070572344', '0.83006535', '0.92770806', '0.18520143'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0.76124269 0.31998152] [0. 0.70340368 0.13880416] [0.89608859 0.92412703 0.31987217] [0.32146366 0.29312319 0.21059253] [0. 0.6838337 0.42085684] [0. 0.58942058 0.09521545] [0.79597957 0.9695402 0.40465214] [0.68180843 0.74817249 0.2085804 ] [0.37919244 0.26915666 0.07057234] [0.83006535 0.92770806 0.18520143]] spacegroup = 36 cell = [[7.9141, 0, 0], [0, 9.8285, 0], [0, 0, 9.1128]] ========================================= Step Time Energy fmax BFGS: 0 12:24:21 -182.632695 15.275766 BFGS: 1 12:24:21 -197.900767 9.202266 BFGS: 2 12:24:22 -206.702223 11.616921 BFGS: 3 12:24:22 -213.461083 6.472701 BFGS: 4 12:24:22 -219.820960 5.150174 BFGS: 5 12:24:23 -225.813465 9.690876 BFGS: 6 12:24:23 -231.052572 4.057238 BFGS: 7 12:24:23 -235.240049 4.002880 BFGS: 8 12:24:23 -238.806364 3.246398 BFGS: 9 12:24:24 -241.717404 4.734886 BFGS: 10 12:24:24 -244.367467 2.653356 BFGS: 11 12:24:24 -245.539387 5.024451 BFGS: 12 12:24:25 -247.076534 4.131297 BFGS: 13 12:24:25 -248.012585 3.813345 BFGS: 14 12:24:25 -249.081982 2.690509 BFGS: 15 12:24:26 -249.796737 3.092060 BFGS: 16 12:24:26 -250.548933 2.832868 BFGS: 17 12:24:26 -251.190111 2.091088 BFGS: 18 12:24:27 -251.693645 1.785912 BFGS: 19 12:24:27 -252.126452 1.265252 BFGS: 20 12:24:27 -252.462228 1.334560 BFGS: 21 12:24:28 -252.703132 1.483437 BFGS: 22 12:24:28 -252.819751 1.497730 BFGS: 23 12:24:28 -252.927139 1.066625 BFGS: 24 12:24:29 -252.986824 0.607472 BFGS: 25 12:24:29 -253.012294 0.409129 BFGS: 26 12:24:30 -253.030581 0.307209 BFGS: 27 12:24:30 -253.043863 0.258253 BFGS: 28 12:24:30 -253.053995 0.247755 BFGS: 29 12:24:30 -253.062351 0.244597 BFGS: 30 12:24:31 -253.069063 0.215969 BFGS: 31 12:24:31 -253.073302 0.123648 BFGS: 32 12:24:31 -253.075340 0.067871 BFGS: 33 12:24:32 -253.076478 0.049058 BFGS: 34 12:24:32 -253.077401 0.075075 BFGS: 35 12:24:32 -253.078420 0.079721 BFGS: 36 12:24:33 -253.079130 0.062166 BFGS: 37 12:24:33 -253.079519 0.032295 BFGS: 38 12:24:33 -253.079702 0.029296 BFGS: 39 12:24:34 -253.079926 0.032242 BFGS: 40 12:24:34 -253.080233 0.038924 BFGS: 41 12:24:34 -253.080651 0.038867 BFGS: 42 12:24:35 -253.081042 0.041801 BFGS: 43 12:24:35 -253.081298 0.030603 BFGS: 44 12:24:35 -253.081457 0.031013 BFGS: 45 12:24:36 -253.081631 0.029556 BFGS: 46 12:24:36 -253.081958 0.049507 BFGS: 47 12:24:36 -253.082657 0.092005 BFGS: 48 12:24:37 -253.084120 0.139029 BFGS: 49 12:24:37 -253.086786 0.172619 BFGS: 50 12:24:37 -253.090373 0.176696 BFGS: 51 12:24:38 -253.093741 0.171258 BFGS: 52 12:24:38 -253.097108 0.200682 BFGS: 53 12:24:38 -253.101569 0.212977 BFGS: 54 12:24:39 -253.107704 0.190167 BFGS: 55 12:24:39 -253.114077 0.204846 BFGS: 56 12:24:40 -253.120403 0.162653 BFGS: 57 12:24:40 -253.124468 0.169453 BFGS: 58 12:24:40 -253.124990 0.216033 BFGS: 59 12:24:41 -253.129690 0.167517 BFGS: 60 12:24:41 -253.132481 0.134400 BFGS: 61 12:24:41 -253.134152 0.061215 BFGS: 62 12:24:42 -253.135881 0.050354 BFGS: 63 12:24:42 -253.137552 0.041425 BFGS: 64 12:24:42 -253.138373 0.038951 BFGS: 65 12:24:42 -253.138685 0.050049 BFGS: 66 12:24:43 -253.138845 0.023909 BFGS: 67 12:24:43 -253.139012 0.023504 BFGS: 68 12:24:43 -253.139106 0.025611 BFGS: 69 12:24:44 -253.139214 0.020605 BFGS: 70 12:24:44 -253.139376 0.016677 BFGS: 71 12:24:44 -253.139593 0.026263 BFGS: 72 12:24:44 -253.139893 0.032866 BFGS: 73 12:24:45 -253.140246 0.030963 BFGS: 74 12:24:45 -253.140649 0.037470 BFGS: 75 12:24:45 -253.141213 0.050418 BFGS: 76 12:24:46 -253.142279 0.064438 BFGS: 77 12:24:46 -253.143759 0.069702 BFGS: 78 12:24:46 -253.145459 0.071986 BFGS: 79 12:24:46 -253.147294 0.081911 BFGS: 80 12:24:47 -253.148995 0.084826 BFGS: 81 12:24:47 -253.151070 0.087449 BFGS: 82 12:24:47 -253.152930 0.087438 BFGS: 83 12:24:48 -253.155000 0.086373 BFGS: 84 12:24:48 -253.156901 0.083937 BFGS: 85 12:24:48 -253.158963 0.080813 BFGS: 86 12:24:49 -253.160810 0.076858 BFGS: 87 12:24:49 -253.162755 0.072474 BFGS: 88 12:24:49 -253.164609 0.065757 BFGS: 89 12:24:50 -253.166412 0.059243 BFGS: 90 12:24:50 -253.168048 0.055956 BFGS: 91 12:24:50 -253.169723 0.050982 BFGS: 92 12:24:51 -253.171036 0.053503 BFGS: 93 12:24:51 -253.172558 0.047488 BFGS: 94 12:24:51 -253.173658 0.044697 BFGS: 95 12:24:52 -253.174783 0.040714 BFGS: 96 12:24:52 -253.175713 0.042454 BFGS: 97 12:24:52 -253.176585 0.042237 BFGS: 98 12:24:53 -253.177327 0.042374 BFGS: 99 12:24:53 -253.178104 0.048515 BFGS: 100 12:24:54 -253.178661 0.043102 BFGS: 101 12:24:54 -253.179412 0.062214 BFGS: 102 12:24:54 -253.179812 0.023601 BFGS: 103 12:24:55 -253.180082 0.018838 BFGS: 104 12:24:55 -253.180194 0.016764 BFGS: 105 12:24:55 -253.180243 0.018395 BFGS: 106 12:24:56 -253.180270 0.018230 BFGS: 107 12:24:56 -253.180290 0.016559 BFGS: 108 12:24:56 -253.180317 0.013495 BFGS: 109 12:24:57 -253.180351 0.006966 BFGS: 110 12:24:57 -253.180373 0.007564 BFGS: 111 12:24:57 -253.180406 0.008127 BFGS: 112 12:24:58 -253.180433 0.008324 BFGS: 113 12:24:58 -253.180457 0.008136 BFGS: 114 12:24:59 -253.180478 0.008599 BFGS: 115 12:24:59 -253.180503 0.011049 BFGS: 116 12:24:59 -253.180538 0.010296 BFGS: 117 12:25:00 -253.180588 0.010982 BFGS: 118 12:25:00 -253.180661 0.014156 BFGS: 119 12:25:00 -253.180765 0.020165 BFGS: 120 12:25:01 -253.180912 0.029995 BFGS: 121 12:25:01 -253.181121 0.041374 BFGS: 122 12:25:01 -253.181429 0.053569 BFGS: 123 12:25:02 -253.181894 0.060151 BFGS: 124 12:25:02 -253.182565 0.065301 BFGS: 125 12:25:02 -253.183210 0.063364 BFGS: 126 12:25:03 -253.183767 0.053044 BFGS: 127 12:25:03 -253.184213 0.037709 BFGS: 128 12:25:03 -253.184545 0.020882 BFGS: 129 12:25:04 -253.184701 0.029143 BFGS: 130 12:25:04 -253.184726 0.030272 BFGS: 131 12:25:04 -253.184792 0.010876 BFGS: 132 12:25:05 -253.184814 0.006703 BFGS: 133 12:25:05 -253.184822 0.002412 BFGS: 134 12:25:06 -253.184824 0.001325 BFGS: 135 12:25:06 -253.184824 0.000993 BFGS: 136 12:25:06 -253.184825 0.000986 BFGS: 137 12:25:07 -253.184825 0.001032 BFGS: 138 12:25:07 -253.184825 0.001089 BFGS: 139 12:25:07 -253.184825 0.001148 BFGS: 140 12:25:08 -253.184825 0.001207 BFGS: 141 12:25:08 -253.184825 0.001266 BFGS: 142 12:25:08 -253.184826 0.001673 BFGS: 143 12:25:09 -253.184828 0.002690 BFGS: 144 12:25:09 -253.184831 0.004401 BFGS: 145 12:25:09 -253.184839 0.006698 BFGS: 146 12:25:10 -253.184853 0.009119 BFGS: 147 12:25:10 -253.184878 0.010370 BFGS: 148 12:25:11 -253.184912 0.009670 BFGS: 149 12:25:11 -253.184943 0.010514 BFGS: 150 12:25:11 -253.184960 0.006704 BFGS: 151 12:25:12 -253.184965 0.003093 BFGS: 152 12:25:12 -253.184966 0.000866 BFGS: 153 12:25:12 -253.184966 0.000361 BFGS: 154 12:25:13 -253.184966 0.000340 BFGS: 155 12:25:13 -253.184966 0.000335 BFGS: 156 12:25:13 -253.184966 0.000331 BFGS: 157 12:25:14 -253.184966 0.000328 BFGS: 158 12:25:14 -253.184966 0.000324 BFGS: 159 12:25:15 -253.184966 0.000520 BFGS: 160 12:25:15 -253.184967 0.000879 BFGS: 161 12:25:15 -253.184967 0.001425 BFGS: 162 12:25:16 -253.184969 0.002156 BFGS: 163 12:25:16 -253.184972 0.002821 BFGS: 164 12:25:16 -253.184977 0.002697 BFGS: 165 12:25:17 -253.184980 0.001437 BFGS: 166 12:25:17 -253.184981 0.000322 BFGS: 167 12:25:17 -253.184981 0.000016 BFGS: 168 12:25:18 -253.184981 0.000005 BFGS: 169 12:25:18 -253.184981 0.000001 BFGS: 170 12:25:18 -253.184981 0.000000 BFGS: 171 12:25:19 -253.184981 0.000000 BFGS: 172 12:25:19 -253.184981 0.000000 BFGS: 173 12:25:19 -253.184981 0.000000 BFGS: 174 12:25:20 -253.184981 0.000000 BFGS: 175 12:25:20 -253.184981 0.000000 BFGS: 176 12:25:20 -253.184981 0.000000 BFGS: 177 12:25:21 -253.184981 0.000000 Minimization converged after 177 steps. Maximum force component: 6.861275383157427e-09 eV/Angstrom Maximum stress component: 7.336642894127236e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 7.34902668e-01 3.27908015e-01] [8.30888537e-35 2.65097332e-01 8.27908015e-01] [5.00000000e-01 2.34902668e-01 3.27908015e-01] [5.00000000e-01 7.65097332e-01 8.27908015e-01] [3.79923448e-35 7.04747553e-01 8.18297059e-02] [0.00000000e+00 2.95252447e-01 5.81829706e-01] [5.00000000e-01 2.04747553e-01 8.18297059e-02] [5.00000000e-01 7.95252447e-01 5.81829706e-01] [8.69512419e-01 9.26270834e-01 3.71112998e-01] [1.30487581e-01 7.37291655e-02 8.71112998e-01] [8.69512419e-01 7.37291655e-02 8.71112998e-01] [1.30487581e-01 9.26270834e-01 3.71112998e-01] [3.69512419e-01 4.26270834e-01 3.71112998e-01] [6.30487581e-01 5.73729166e-01 8.71112998e-01] [3.69512419e-01 5.73729166e-01 8.71112998e-01] [6.30487581e-01 4.26270834e-01 3.71112998e-01] [2.79038244e-01 2.93115253e-01 1.93955248e-01] [7.20961756e-01 7.06884747e-01 6.93955248e-01] [2.79038244e-01 7.06884747e-01 6.93955248e-01] [7.20961756e-01 2.93115253e-01 1.93955248e-01] [7.79038244e-01 7.93115253e-01 1.93955248e-01] [2.20961756e-01 2.06884747e-01 6.93955248e-01] [7.79038244e-01 2.06884747e-01 6.93955248e-01] [2.20961756e-01 7.93115253e-01 1.93955248e-01] [0.00000000e+00 6.41045735e-01 4.14118936e-01] [3.00632393e-36 3.58954265e-01 9.14118936e-01] [5.00000000e-01 1.41045735e-01 4.14118936e-01] [5.00000000e-01 8.58954265e-01 9.14118936e-01] [1.49287783e-36 5.96594244e-01 1.67717751e-02] [0.00000000e+00 4.03405756e-01 5.16771775e-01] [5.00000000e-01 9.65942435e-02 1.67717751e-02] [5.00000000e-01 9.03405756e-01 5.16771775e-01] [7.90998878e-01 9.53903113e-01 4.79400519e-01] [2.09001122e-01 4.60968874e-02 9.79400519e-01] [7.90998878e-01 4.60968874e-02 9.79400519e-01] [2.09001122e-01 9.53903113e-01 4.79400519e-01] [2.90998878e-01 4.53903113e-01 4.79400519e-01] [7.09001122e-01 5.46096887e-01 9.79400519e-01] [2.90998878e-01 5.46096887e-01 9.79400519e-01] [7.09001122e-01 4.53903113e-01 4.79400519e-01] [6.44575257e-01 7.39246188e-01 1.95845680e-01] [3.55424743e-01 2.60753812e-01 6.95845680e-01] [6.44575257e-01 2.60753812e-01 6.95845680e-01] [3.55424743e-01 7.39246188e-01 1.95845680e-01] [1.44575257e-01 2.39246188e-01 1.95845680e-01] [8.55424743e-01 7.60753812e-01 6.95845680e-01] [1.44575257e-01 7.60753812e-01 6.95845680e-01] [8.55424743e-01 2.39246188e-01 1.95845680e-01] [3.24817268e-01 2.99862270e-01 9.92171070e-01] [6.75182732e-01 7.00137730e-01 4.92171070e-01] [3.24817268e-01 7.00137730e-01 4.92171070e-01] [6.75182732e-01 2.99862270e-01 9.92171070e-01] [8.24817268e-01 7.99862270e-01 9.92171070e-01] [1.75182732e-01 2.00137730e-01 4.92171070e-01] [8.24817268e-01 2.00137730e-01 4.92171070e-01] [1.75182732e-01 7.99862270e-01 9.92171070e-01] [7.37045619e-01 9.87038291e-01 2.34100268e-01] [2.62954381e-01 1.29617088e-02 7.34100268e-01] [7.37045619e-01 1.29617088e-02 7.34100268e-01] [2.62954381e-01 9.87038291e-01 2.34100268e-01] [2.37045619e-01 4.87038291e-01 2.34100268e-01] [7.62954381e-01 5.12961709e-01 7.34100268e-01] [2.37045619e-01 5.12961709e-01 7.34100268e-01] [7.62954381e-01 4.87038291e-01 2.34100268e-01]] cellpar = Cell([7.923705739302295, 9.616805495641463, 8.787401581135686]) forces = [[ 0.00000000e+00 -6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 -6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 -5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 -5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 5.43244778e-09 -3.59174035e-09] [-1.65612911e-09 3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 -3.67269594e-09 4.59748270e-09] [-1.65612911e-09 -3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 3.67269594e-09 4.59748270e-09] [-1.65612911e-09 3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 -3.67269594e-09 4.59748270e-09] [-1.65612911e-09 -3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 3.67269594e-09 4.59748270e-09] [-2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 0.00000000e+00 2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 -2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 -2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 -4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 -4.22734088e-09 1.72435616e-09] [ 1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [ 3.55476150e-09 2.37389724e-09 1.09689808e-10] [-3.55476150e-09 -2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 -2.37389724e-09 1.09689808e-10] [-3.55476150e-09 2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 2.37389724e-09 1.09689808e-10] [-3.55476150e-09 -2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 -2.37389724e-09 1.09689808e-10] [-3.55476150e-09 2.37389724e-09 1.09689808e-10] [-2.21929266e-10 5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 -5.48898412e-10 2.37172223e-10] [-2.21929266e-10 -5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 5.48898412e-10 2.37172223e-10] [-2.21929266e-10 5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 -5.48898412e-10 2.37172223e-10] [-2.21929266e-10 -5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 5.48898412e-10 2.37172223e-10] [-2.80061182e-10 5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 5.72742042e-10 -1.66600874e-09]] stress = [ 7.33664289e-11 2.45972740e-13 -5.01308302e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9472925390661118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0