element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 15:47:58 15.976399 19.0306 BFGS: 1 15:47:58 12.591944 17.1427 BFGS: 2 15:47:59 8.887425 17.1019 BFGS: 3 15:47:59 6.387094 17.2828 BFGS: 4 15:47:59 4.061421 17.5800 BFGS: 5 15:47:59 1.768375 18.0124 BFGS: 6 15:47:59 -0.494170 18.2624 BFGS: 7 15:47:59 -3.113129 18.3703 BFGS: 8 15:47:59 -9.070219 19.8131 BFGS: 9 15:47:59 -12.826146 20.4785 BFGS: 10 15:48:00 -16.943057 21.7722 BFGS: 11 15:48:00 -21.128329 23.6165 BFGS: 12 15:48:00 -25.008610 24.8969 BFGS: 13 15:48:00 -28.188280 25.6203 BFGS: 14 15:48:00 -30.918510 25.9273 BFGS: 15 15:48:00 -33.320069 25.7686 BFGS: 16 15:48:01 -35.234430 25.1169 BFGS: 17 15:48:01 -36.969962 24.9947 BFGS: 18 15:48:01 -38.916416 25.4639 BFGS: 19 15:48:01 -40.966751 25.9835 BFGS: 20 15:48:02 -42.959063 26.3724 BFGS: 21 15:48:02 -44.983489 26.8281 BFGS: 22 15:48:02 -46.942530 27.1124 BFGS: 23 15:48:02 -48.807414 27.3257 BFGS: 24 15:48:02 -50.537644 27.2163 BFGS: 25 15:48:02 -52.406193 27.0141 BFGS: 26 15:48:03 -54.425401 26.6333 BFGS: 27 15:48:03 -56.481357 25.9715 BFGS: 28 15:48:03 -58.582727 25.0936 BFGS: 29 15:48:03 -60.669990 24.0649 BFGS: 30 15:48:03 -65.630857 21.1430 BFGS: 31 15:48:03 -72.404474 17.0965 BFGS: 32 15:48:04 -75.775086 15.6166 BFGS: 33 15:48:04 -78.239760 14.8334 BFGS: 34 15:48:04 -80.503724 14.3507 BFGS: 35 15:48:04 -82.724368 14.0492 BFGS: 36 15:48:04 -84.996545 13.8731 BFGS: 37 15:48:04 -87.395781 13.7876 BFGS: 38 15:48:04 -89.794914 14.0510 BFGS: 39 15:48:04 -92.064532 14.4616 BFGS: 40 15:48:04 -94.198816 14.8509 BFGS: 41 15:48:05 -96.215063 15.2053 BFGS: 42 15:48:05 -98.138257 15.5175 BFGS: 43 15:48:05 -100.000616 15.7831 BFGS: 44 15:48:05 -101.841181 15.9981 BFGS: 45 15:48:05 -103.688283 16.1624 BFGS: 46 15:48:05 -105.567092 16.2750 BFGS: 47 15:48:05 -107.495977 16.3358 BFGS: 48 15:48:05 -109.487515 16.3448 BFGS: 49 15:48:05 -111.548950 16.3024 BFGS: 50 15:48:05 -113.681752 16.2089 BFGS: 51 15:48:06 -115.880471 16.0653 BFGS: 52 15:48:06 -117.936636 15.8916 BFGS: 53 15:48:06 -119.811790 15.7027 BFGS: 54 15:48:06 -121.554531 15.5029 BFGS: 55 15:48:06 -123.201298 15.2933 BFGS: 56 15:48:06 -124.778295 15.0738 BFGS: 57 15:48:06 -126.303752 14.8439 BFGS: 58 15:48:06 -127.790031 14.6030 BFGS: 59 15:48:06 -129.245331 14.3510 BFGS: 60 15:48:06 -130.674898 14.0753 BFGS: 61 15:48:06 -132.093182 13.8006 BFGS: 62 15:48:07 -133.487605 13.5159 BFGS: 63 15:48:07 -134.858137 13.2377 BFGS: 64 15:48:07 -136.216827 12.9288 BFGS: 65 15:48:07 -137.551506 12.6174 BFGS: 66 15:48:07 -138.865136 12.3037 BFGS: 67 15:48:07 -140.159781 11.9880 BFGS: 68 15:48:07 -141.436910 11.6711 BFGS: 69 15:48:07 -142.697602 11.3537 BFGS: 70 15:48:07 -143.942697 11.0757 BFGS: 71 15:48:07 -145.172898 10.9845 BFGS: 72 15:48:07 -146.388837 10.8992 BFGS: 73 15:48:07 -147.591131 10.8210 BFGS: 74 15:48:08 -148.780416 10.7509 BFGS: 75 15:48:08 -149.957380 10.6904 BFGS: 76 15:48:08 -151.122791 10.6409 BFGS: 77 15:48:08 -152.277539 10.6039 BFGS: 78 15:48:08 -153.422678 10.5811 BFGS: 79 15:48:08 -154.559507 10.5745 BFGS: 80 15:48:08 -155.675023 10.2753 BFGS: 81 15:48:08 -156.850546 10.2397 BFGS: 82 15:48:08 -157.989456 10.2169 BFGS: 83 15:48:08 -159.101941 10.2166 BFGS: 84 15:48:08 -160.187086 10.2343 BFGS: 85 15:48:08 -161.245421 10.2714 BFGS: 86 15:48:09 -162.225418 10.2640 BFGS: 87 15:48:09 -163.167042 10.2747 BFGS: 88 15:48:09 -164.059422 10.0837 BFGS: 89 15:48:10 -165.014051 10.1529 BFGS: 90 15:48:10 -165.904771 9.7851 BFGS: 91 15:48:10 -166.923093 9.8338 BFGS: 92 15:48:10 -167.934263 9.9344 BFGS: 93 15:48:10 -168.950967 10.1078 BFGS: 94 15:48:11 -169.988392 10.3869 BFGS: 95 15:48:11 -171.024137 10.7420 BFGS: 96 15:48:11 -172.105997 11.2693 BFGS: 97 15:48:11 -173.276040 11.9372 BFGS: 98 15:48:11 -174.507718 12.4438 BFGS: 99 15:48:11 -175.730115 12.2674 BFGS: 100 15:48:11 -176.943170 10.8794 BFGS: 101 15:48:11 -178.250270 7.9383 BFGS: 102 15:48:11 -179.386381 5.7253 BFGS: 103 15:48:12 -180.458568 4.8882 BFGS: 104 15:48:12 -181.446219 4.2893 BFGS: 105 15:48:12 -182.337264 3.8765 BFGS: 106 15:48:12 -183.121184 3.3282 BFGS: 107 15:48:12 -183.804055 2.7478 BFGS: 108 15:48:12 -184.397805 2.5614 BFGS: 109 15:48:12 -184.913039 2.4353 BFGS: 110 15:48:12 -185.353238 2.3286 BFGS: 111 15:48:12 -185.678162 2.2207 BFGS: 112 15:48:12 -185.951247 2.1066 BFGS: 113 15:48:13 -186.100868 1.9867 BFGS: 114 15:48:13 -186.209024 1.8523 BFGS: 115 15:48:13 -186.271242 2.0862 BFGS: 116 15:48:13 -186.354133 2.2800 BFGS: 117 15:48:13 -186.553971 2.2826 BFGS: 118 15:48:13 -186.708450 2.2513 BFGS: 119 15:48:13 -186.845958 1.8445 BFGS: 120 15:48:13 -186.917664 1.1758 BFGS: 121 15:48:13 -186.998081 0.9530 BFGS: 122 15:48:13 -187.190924 1.3241 BFGS: 123 15:48:13 -187.337731 1.2788 BFGS: 124 15:48:14 -188.217484 1.9222 BFGS: 125 15:48:14 -188.758205 5.0015 BFGS: 126 15:48:14 -189.177094 7.9196 BFGS: 127 15:48:14 -189.619822 10.1936 BFGS: 128 15:48:14 -190.095369 11.7951 BFGS: 129 15:48:14 -190.610739 12.7528 BFGS: 130 15:48:14 -191.061988 13.0028 BFGS: 131 15:48:14 -192.050086 12.5886 BFGS: 132 15:48:14 -193.110831 11.6618 BFGS: 133 15:48:15 -194.635911 10.6620 BFGS: 134 15:48:15 -197.465354 10.3409 BFGS: 135 15:48:15 -200.405444 3.2678 BFGS: 136 15:48:15 -201.304274 2.5815 BFGS: 137 15:48:15 -201.894949 1.3653 BFGS: 138 15:48:15 -202.208108 1.1752 BFGS: 139 15:48:15 -202.443211 0.9322 BFGS: 140 15:48:15 -202.614451 0.6686 BFGS: 141 15:48:15 -202.637550 0.7497 BFGS: 142 15:48:15 -202.660036 1.0560 BFGS: 143 15:48:16 -202.678045 1.0168 BFGS: 144 15:48:16 -202.701399 0.9977 BFGS: 145 15:48:16 -202.738035 1.4812 BFGS: 146 15:48:16 -202.772996 1.8907 BFGS: 147 15:48:16 -202.807556 2.1006 BFGS: 148 15:48:16 -202.845378 2.1947 BFGS: 149 15:48:16 -202.885670 2.2092 BFGS: 150 15:48:16 -202.927034 2.1661 BFGS: 151 15:48:16 -202.967895 2.0812 BFGS: 152 15:48:16 -203.006778 1.9684 BFGS: 153 15:48:17 -203.042538 1.8401 BFGS: 154 15:48:17 -203.074506 1.7068 BFGS: 155 15:48:17 -203.102517 1.5775 BFGS: 156 15:48:17 -203.126868 1.4596 BFGS: 157 15:48:17 -203.148257 1.3594 BFGS: 158 15:48:17 -203.167733 1.2812 BFGS: 159 15:48:17 -203.186671 1.2256 BFGS: 160 15:48:17 -203.207371 1.1892 BFGS: 161 15:48:17 -203.210239 1.1441 BFGS: 162 15:48:17 -203.239884 1.1307 BFGS: 163 15:48:17 -203.285374 1.1085 BFGS: 164 15:48:17 -203.353636 1.1049 BFGS: 165 15:48:18 -203.459236 1.1111 BFGS: 166 15:48:18 -203.613202 1.1282 BFGS: 167 15:48:18 -203.821513 1.1530 BFGS: 168 15:48:18 -204.079453 1.2294 BFGS: 169 15:48:18 -204.367368 1.4505 BFGS: 170 15:48:18 -204.651140 1.5978 BFGS: 171 15:48:18 -204.919712 1.7531 BFGS: 172 15:48:18 -205.156122 1.9428 BFGS: 173 15:48:18 -205.352498 2.1648 BFGS: 174 15:48:18 -205.510994 2.3980 BFGS: 175 15:48:18 -205.640007 2.6191 BFGS: 176 15:48:18 -205.749401 2.8144 BFGS: 177 15:48:18 -205.847348 2.9793 BFGS: 178 15:48:19 -205.939352 3.1146 BFGS: 179 15:48:19 -206.028600 3.2228 BFGS: 180 15:48:19 -206.116685 3.3062 BFGS: 181 15:48:19 -206.204208 3.3666 BFGS: 182 15:48:19 -206.291159 3.4054 BFGS: 183 15:48:19 -206.377132 3.4236 BFGS: 184 15:48:19 -206.461453 3.4223 BFGS: 185 15:48:19 -206.543269 3.4029 BFGS: 186 15:48:19 -206.621622 3.3670 BFGS: 187 15:48:19 -206.695529 3.3167 BFGS: 188 15:48:19 -206.764060 3.2545 BFGS: 189 15:48:19 -206.826426 3.1831 BFGS: 190 15:48:19 -206.882060 3.1056 BFGS: 191 15:48:20 -206.930707 3.0253 BFGS: 192 15:48:20 -206.972539 2.9455 BFGS: 193 15:48:20 -207.008286 2.8701 BFGS: 194 15:48:20 -207.039397 2.8028 BFGS: 195 15:48:20 -207.068110 2.8322 BFGS: 196 15:48:20 -207.097171 2.9968 BFGS: 197 15:48:20 -207.129073 3.1509 BFGS: 198 15:48:20 -207.165350 3.2923 BFGS: 199 15:48:20 -207.206507 3.4516 BFGS: 200 15:48:20 -207.252368 3.6597 BFGS: 201 15:48:20 -207.302430 3.8359 BFGS: 202 15:48:20 -207.356083 3.9771 BFGS: 203 15:48:20 -207.412689 4.0775 BFGS: 204 15:48:20 -207.471566 4.1278 BFGS: 205 15:48:21 -207.531920 4.1140 BFGS: 206 15:48:21 -207.592790 4.0175 BFGS: 207 15:48:21 -207.653040 3.8129 BFGS: 208 15:48:21 -207.711408 3.4637 BFGS: 209 15:48:21 -207.766649 3.0551 BFGS: 210 15:48:21 -207.817815 2.7677 BFGS: 211 15:48:21 -207.852511 2.3838 BFGS: 212 15:48:21 -207.880601 2.0884 BFGS: 213 15:48:21 -207.904187 2.4001 BFGS: 214 15:48:21 -207.912051 2.5754 BFGS: 215 15:48:22 -207.916343 2.6446 BFGS: 216 15:48:22 -207.925345 2.7222 BFGS: 217 15:48:22 -207.945973 2.8092 BFGS: 218 15:48:22 -207.983336 2.8587 BFGS: 219 15:48:22 -208.040330 2.8429 BFGS: 220 15:48:22 -208.125162 2.7434 BFGS: 221 15:48:22 -208.251479 2.5116 BFGS: 222 15:48:22 -208.450119 1.9732 BFGS: 223 15:48:22 -208.689428 0.9214 BFGS: 224 15:48:22 -208.732826 0.7553 BFGS: 225 15:48:22 -208.761853 0.5515 BFGS: 226 15:48:22 -208.783842 0.3838 BFGS: 227 15:48:22 -208.799299 0.2586 BFGS: 228 15:48:22 -208.808497 0.1344 BFGS: 229 15:48:23 -208.811586 0.0435 BFGS: 230 15:48:23 -208.811631 0.0291 BFGS: 231 15:48:23 -208.811666 0.0010 BFGS: 232 15:48:23 -208.811667 0.0004 BFGS: 233 15:48:23 -208.811667 0.0001 BFGS: 234 15:48:23 -208.811667 0.0000 BFGS: 235 15:48:23 -208.811667 0.0000 BFGS: 236 15:48:23 -208.811667 0.0000 BFGS: 237 15:48:23 -208.811667 0.0000 Minimization converged after 237 steps. Maximum force component: 7.523104878395408e-09 eV/Angstrom Maximum stress component: 4.13222966347033e-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'] basis = [[0.46246144 0.53753856 0.9394054 ] [0.46246144 0.92492287 0.9394054 ] [0.07507713 0.53753856 0.9394054 ] [0.53753856 0.46246144 0.0605946 ] [0.92492287 0.46246144 0.0605946 ] [0.53753856 0.07507713 0.0605946 ] [0.1291281 0.8708719 0.27273873] [0.1291281 0.25825621 0.27273873] [0.74174379 0.8708719 0.27273873] [0.20420523 0.79579477 0.39392793] [0.59158954 0.79579477 0.39392793] [0.20420523 0.40841046 0.39392793] [0.79579477 0.20420523 0.60607207] [0.79579477 0.59158954 0.60607207] [0.40841046 0.20420523 0.60607207] [0.8708719 0.1291281 0.72726127] [0.25825621 0.1291281 0.72726127] [0.8708719 0.74174379 0.72726127] [0.1355056 0.8644944 0.12624464] [0.1355056 0.27101119 0.12624464] [0.72898881 0.8644944 0.12624464] [0.8644944 0.1355056 0.87375536] [0.27101119 0.1355056 0.87375536] [0.8644944 0.72898881 0.87375536] [0.80217226 0.19782774 0.45957797] [0.80217226 0.60434453 0.45957797] [0.39565547 0.19782774 0.45957797] [0.53116107 0.46883893 0.2070887 ] [0.93767786 0.46883893 0.2070887 ] [0.53116107 0.06232214 0.2070887 ] [0.46883893 0.53116107 0.7929113 ] [0.46883893 0.93767786 0.7929113 ] [0.06232214 0.53116107 0.7929113 ] [0.19782774 0.80217226 0.54042203] [0.60434453 0.80217226 0.54042203] [0.19782774 0.39565547 0.54042203]] cellpar = Cell([[5.565555234588844, -4.7162601353952077e-17, 2.8075307872896173e-16], [-2.7827776172944216, 4.819912219319406, 4.84186233088307e-16], [1.2816001176996785e-16, 2.133202003572938e-15, 15.216015185909322]]) forces = [[-6.51519994e-09 3.76155244e-09 -1.12298961e-09] [ 3.15194484e-25 -7.52310488e-09 -1.12298961e-09] [ 6.51519994e-09 3.76155244e-09 -1.12298961e-09] [ 6.51519994e-09 -3.76155244e-09 1.12298961e-09] [-6.51519994e-09 -3.76155244e-09 1.12298961e-09] [ 1.66291598e-24 7.52310488e-09 1.12298961e-09] [-6.51519994e-09 3.76155244e-09 -1.12298961e-09] [-2.81384582e-24 -7.52310488e-09 -1.12298961e-09] [ 6.51519994e-09 3.76155244e-09 -1.12298961e-09] [ 6.51519994e-09 -3.76155244e-09 1.12298961e-09] [-6.51519994e-09 -3.76155244e-09 1.12298961e-09] [-1.14237510e-24 7.52310488e-09 1.12298961e-09] [-6.51519994e-09 3.76155244e-09 -1.12298961e-09] [-1.66291598e-24 -7.52310488e-09 -1.12298961e-09] [ 6.51519994e-09 3.76155244e-09 -1.12298961e-09] [ 6.51519994e-09 -3.76155244e-09 1.12298961e-09] [-6.51519994e-09 -3.76155244e-09 1.12298961e-09] [ 1.66291598e-24 7.52310488e-09 1.12298961e-09] [ 3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [ 4.67075911e-25 3.96182406e-09 -1.06379468e-09] [-3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [-3.43104028e-09 1.98091203e-09 1.06379468e-09] [ 3.43104028e-09 1.98091203e-09 1.06379468e-09] [-1.29425652e-24 -3.96182406e-09 1.06379468e-09] [ 3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [ 1.79343450e-25 3.96182406e-09 -1.06379468e-09] [-3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [-3.43104028e-09 1.98091203e-09 1.06379468e-09] [ 3.43104028e-09 1.98091203e-09 1.06379468e-09] [-4.67075911e-25 -3.96182406e-09 1.06379468e-09] [ 3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [-3.96121474e-25 3.96182406e-09 -1.06379468e-09] [-3.43104028e-09 -1.98091203e-09 -1.06379468e-09] [-3.43104028e-09 1.98091203e-09 1.06379468e-09] [ 3.43104028e-09 1.98091203e-09 1.06379468e-09] [ 1.08389012e-25 -3.96182406e-09 1.06379468e-09]] stress = [ 3.00471586e-10 3.00471586e-10 4.13222966e-10 -6.97237471e-26 -1.43877351e-26 2.81045611e-26] energy per atom = -5.777063286843709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0