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 15:54:10 15.976399 19.030589 BFGS: 1 15:54:10 12.591944 17.142731 BFGS: 2 15:54:12 8.887425 17.101890 BFGS: 3 15:54:13 6.387094 17.282767 BFGS: 4 15:54:14 4.061421 17.579962 BFGS: 5 15:54:15 1.768375 18.012446 BFGS: 6 15:54:16 -0.494170 18.262393 BFGS: 7 15:54:17 -3.113129 18.370295 BFGS: 8 15:54:18 -9.070219 19.813105 BFGS: 9 15:54:19 -12.826146 20.478494 BFGS: 10 15:54:19 -16.943057 21.772231 BFGS: 11 15:54:20 -21.128329 23.616495 BFGS: 12 15:54:20 -25.008610 24.896898 BFGS: 13 15:54:21 -28.188280 25.620334 BFGS: 14 15:54:23 -30.918510 25.927277 BFGS: 15 15:54:24 -33.320069 25.768606 BFGS: 16 15:54:24 -35.234430 25.116943 BFGS: 17 15:54:25 -36.969962 24.994659 BFGS: 18 15:54:26 -38.916416 25.463859 BFGS: 19 15:54:26 -40.966751 25.983503 BFGS: 20 15:54:27 -42.959063 26.372370 BFGS: 21 15:54:28 -44.983489 26.828128 BFGS: 22 15:54:28 -46.942530 27.112419 BFGS: 23 15:54:28 -48.807414 27.325714 BFGS: 24 15:54:29 -50.537644 27.216265 BFGS: 25 15:54:29 -52.406193 27.014136 BFGS: 26 15:54:30 -54.425401 26.633269 BFGS: 27 15:54:30 -56.481357 25.971461 BFGS: 28 15:54:30 -58.582727 25.093639 BFGS: 29 15:54:30 -60.669990 24.064941 BFGS: 30 15:54:31 -65.630857 21.143015 BFGS: 31 15:54:31 -72.404474 17.096500 BFGS: 32 15:54:31 -75.775086 15.616550 BFGS: 33 15:54:32 -78.239761 14.833438 BFGS: 34 15:54:32 -80.503724 14.350660 BFGS: 35 15:54:32 -82.724368 14.049234 BFGS: 36 15:54:33 -84.996545 13.873124 BFGS: 37 15:54:33 -87.395781 13.787559 BFGS: 38 15:54:34 -89.794914 14.050973 BFGS: 39 15:54:34 -92.064533 14.461592 BFGS: 40 15:54:35 -94.198816 14.850920 BFGS: 41 15:54:35 -96.215063 15.205302 BFGS: 42 15:54:35 -98.138257 15.517459 BFGS: 43 15:54:36 -100.000616 15.783095 BFGS: 44 15:54:36 -101.841181 15.998073 BFGS: 45 15:54:36 -103.688283 16.162398 BFGS: 46 15:54:36 -105.567092 16.275042 BFGS: 47 15:54:37 -107.495977 16.335799 BFGS: 48 15:54:37 -109.487516 16.344827 BFGS: 49 15:54:38 -111.548951 16.302396 BFGS: 50 15:54:38 -113.681753 16.208919 BFGS: 51 15:54:38 -115.880472 16.065252 BFGS: 52 15:54:38 -117.936636 15.891552 BFGS: 53 15:54:39 -119.811791 15.702721 BFGS: 54 15:54:39 -121.554531 15.502870 BFGS: 55 15:54:40 -123.201299 15.293255 BFGS: 56 15:54:40 -124.778295 15.073771 BFGS: 57 15:54:40 -126.303752 14.843862 BFGS: 58 15:54:41 -127.790031 14.603015 BFGS: 59 15:54:41 -129.245331 14.350999 BFGS: 60 15:54:42 -130.674898 14.075350 BFGS: 61 15:54:42 -132.093181 13.800599 BFGS: 62 15:54:42 -133.487605 13.515898 BFGS: 63 15:54:43 -134.858137 13.237677 BFGS: 64 15:54:43 -136.216827 12.928822 BFGS: 65 15:54:43 -137.551506 12.617421 BFGS: 66 15:54:44 -138.865135 12.303666 BFGS: 67 15:54:44 -140.159781 11.988011 BFGS: 68 15:54:44 -141.436909 11.671094 BFGS: 69 15:54:45 -142.697601 11.353674 BFGS: 70 15:54:45 -143.942697 11.075696 BFGS: 71 15:54:45 -145.172897 10.984497 BFGS: 72 15:54:45 -146.388836 10.899213 BFGS: 73 15:54:46 -147.591130 10.820951 BFGS: 74 15:54:46 -148.780415 10.750914 BFGS: 75 15:54:47 -149.957379 10.690414 BFGS: 76 15:54:47 -151.122791 10.640882 BFGS: 77 15:54:47 -152.277538 10.603881 BFGS: 78 15:54:48 -153.422677 10.581119 BFGS: 79 15:54:48 -154.559506 10.574459 BFGS: 80 15:54:48 -155.675023 10.275328 BFGS: 81 15:54:48 -156.850546 10.239656 BFGS: 82 15:54:49 -157.989455 10.216917 BFGS: 83 15:54:49 -159.101940 10.216576 BFGS: 84 15:54:49 -160.187085 10.234317 BFGS: 85 15:54:50 -161.245420 10.271368 BFGS: 86 15:54:50 -162.225417 10.263952 BFGS: 87 15:54:50 -163.167041 10.274704 BFGS: 88 15:54:50 -164.059420 10.083672 BFGS: 89 15:54:51 -165.014050 10.152949 BFGS: 90 15:54:51 -165.904770 9.785112 BFGS: 91 15:54:51 -166.923092 9.833830 BFGS: 92 15:54:51 -167.934261 9.934381 BFGS: 93 15:54:52 -168.950965 10.107794 BFGS: 94 15:54:52 -169.988389 10.386854 BFGS: 95 15:54:52 -171.024134 10.742033 BFGS: 96 15:54:52 -172.105992 11.269333 BFGS: 97 15:54:52 -173.276035 11.937216 BFGS: 98 15:54:52 -174.507711 12.443802 BFGS: 99 15:54:53 -175.730107 12.267393 BFGS: 100 15:54:53 -176.943160 10.879400 BFGS: 101 15:54:53 -178.250261 7.938296 BFGS: 102 15:54:53 -179.386372 5.725314 BFGS: 103 15:54:54 -180.458560 4.888166 BFGS: 104 15:54:54 -181.446212 4.289327 BFGS: 105 15:54:54 -182.337258 3.876505 BFGS: 106 15:54:54 -183.121179 3.328200 BFGS: 107 15:54:54 -183.804051 2.747802 BFGS: 108 15:54:55 -184.397801 2.561426 BFGS: 109 15:54:55 -184.913036 2.435292 BFGS: 110 15:54:55 -185.353236 2.328566 BFGS: 111 15:54:55 -185.678161 2.220680 BFGS: 112 15:54:55 -185.951246 2.106554 BFGS: 113 15:54:56 -186.100867 1.986676 BFGS: 114 15:54:56 -186.209024 1.852324 BFGS: 115 15:54:56 -186.271242 2.086206 BFGS: 116 15:54:57 -186.354132 2.279954 BFGS: 117 15:54:57 -186.553970 2.282623 BFGS: 118 15:54:57 -186.708450 2.251302 BFGS: 119 15:54:57 -186.845958 1.844524 BFGS: 120 15:54:57 -186.917664 1.175799 BFGS: 121 15:54:58 -186.998082 0.952965 BFGS: 122 15:54:58 -187.190922 1.324084 BFGS: 123 15:54:58 -187.337731 1.278765 BFGS: 124 15:54:59 -188.217481 1.922209 BFGS: 125 15:54:59 -188.758222 5.001174 BFGS: 126 15:54:59 -189.177121 7.919358 BFGS: 127 15:54:59 -189.619843 10.193393 BFGS: 128 15:55:00 -190.095395 11.794934 BFGS: 129 15:55:00 -190.610788 12.752692 BFGS: 130 15:55:00 -191.062034 13.002856 BFGS: 131 15:55:00 -192.051003 12.588502 BFGS: 132 15:55:01 -193.112063 11.661925 BFGS: 133 15:55:01 -194.637561 10.662635 BFGS: 134 15:55:01 -197.468517 10.342068 BFGS: 135 15:55:01 -200.403051 3.270684 BFGS: 136 15:55:01 -201.303469 2.587914 BFGS: 137 15:55:01 -201.895339 1.363919 BFGS: 138 15:55:01 -202.208329 1.173176 BFGS: 139 15:55:02 -202.443278 0.932458 BFGS: 140 15:55:02 -202.614608 0.670420 BFGS: 141 15:55:02 -202.637679 0.749760 BFGS: 142 15:55:02 -202.660084 1.056705 BFGS: 143 15:55:02 -202.677935 1.018683 BFGS: 144 15:55:02 -202.701332 0.690919 BFGS: 145 15:55:03 -202.735251 1.681899 BFGS: 146 15:55:03 -202.762895 1.845002 BFGS: 147 15:55:03 -202.809397 1.946090 BFGS: 148 15:55:03 -202.856963 1.956584 BFGS: 149 15:55:03 -202.903832 1.909817 BFGS: 150 15:55:03 -202.948301 1.827361 BFGS: 151 15:55:04 -202.989145 1.725248 BFGS: 152 15:55:04 -203.025698 1.614948 BFGS: 153 15:55:04 -203.057781 1.504508 BFGS: 154 15:55:04 -203.085586 1.399678 BFGS: 155 15:55:04 -203.109582 1.304825 BFGS: 156 15:55:04 -203.130451 1.223547 BFGS: 157 15:55:04 -203.149073 1.158912 BFGS: 158 15:55:04 -203.166517 1.113164 BFGS: 159 15:55:05 -203.184051 1.085030 BFGS: 160 15:55:05 -203.203915 1.059723 BFGS: 161 15:55:05 -203.205876 1.016978 BFGS: 162 15:55:05 -203.234495 1.010788 BFGS: 163 15:55:05 -203.278162 0.988297 BFGS: 164 15:55:05 -203.344012 0.975665 BFGS: 165 15:55:05 -203.445213 0.986020 BFGS: 166 15:55:05 -203.595653 1.016044 BFGS: 167 15:55:05 -203.802448 1.061670 BFGS: 168 15:55:05 -204.060898 1.265050 BFGS: 169 15:55:05 -204.351806 1.451862 BFGS: 170 15:55:05 -204.644441 1.550419 BFGS: 171 15:55:05 -204.946737 1.772003 BFGS: 172 15:55:05 -205.221264 1.717330 BFGS: 173 15:55:05 -205.424313 1.806312 BFGS: 174 15:55:06 -205.557916 2.140704 BFGS: 175 15:55:06 -205.648077 2.373430 BFGS: 176 15:55:06 -205.716991 2.475206 BFGS: 177 15:55:06 -205.773244 2.469905 BFGS: 178 15:55:06 -205.822911 2.638263 BFGS: 179 15:55:06 -205.866686 2.893462 BFGS: 180 15:55:06 -205.907741 3.113422 BFGS: 181 15:55:06 -205.948560 3.317429 BFGS: 182 15:55:06 -205.990559 3.498490 BFGS: 183 15:55:06 -206.035116 3.658787 BFGS: 184 15:55:06 -206.082905 3.799125 BFGS: 185 15:55:06 -206.134159 3.920056 BFGS: 186 15:55:06 -206.188805 4.021203 BFGS: 187 15:55:06 -206.246603 4.101005 BFGS: 188 15:55:06 -206.307251 4.156502 BFGS: 189 15:55:06 -206.370496 4.182999 BFGS: 190 15:55:06 -206.436301 4.173488 BFGS: 191 15:55:06 -206.505120 4.117578 BFGS: 192 15:55:07 -206.578261 3.999473 BFGS: 193 15:55:07 -206.658201 3.793351 BFGS: 194 15:55:07 -206.748956 3.447968 BFGS: 195 15:55:07 -206.858562 2.827573 BFGS: 196 15:55:07 -206.939699 2.799853 BFGS: 197 15:55:07 -207.011467 2.934965 BFGS: 198 15:55:07 -207.048685 2.339958 BFGS: 199 15:55:07 -207.079794 2.142267 BFGS: 200 15:55:07 -207.092311 1.912593 BFGS: 201 15:55:07 -207.108699 1.890795 BFGS: 202 15:55:08 -207.167724 1.992924 BFGS: 203 15:55:08 -207.296889 2.199520 BFGS: 204 15:55:08 -207.459402 2.264120 BFGS: 205 15:55:08 -207.603213 2.233539 BFGS: 206 15:55:08 -207.729112 2.170985 BFGS: 207 15:55:08 -207.845373 2.094761 BFGS: 208 15:55:08 -207.954369 2.010473 BFGS: 209 15:55:08 -208.056883 1.920144 BFGS: 210 15:55:08 -208.153113 1.824650 BFGS: 211 15:55:09 -208.243019 1.724506 BFGS: 212 15:55:09 -208.326455 1.620116 BFGS: 213 15:55:09 -208.403233 1.511850 BFGS: 214 15:55:09 -208.473154 1.400064 BFGS: 215 15:55:09 -208.536017 1.285121 BFGS: 216 15:55:09 -208.591627 1.167424 BFGS: 217 15:55:09 -208.639796 1.047469 BFGS: 218 15:55:09 -208.680339 0.925959 BFGS: 219 15:55:09 -208.713079 0.842104 BFGS: 220 15:55:09 -208.737843 0.765329 BFGS: 221 15:55:10 -208.754457 0.684593 BFGS: 222 15:55:10 -208.762749 0.599538 BFGS: 223 15:55:10 -208.763775 0.557774 BFGS: 224 15:55:10 -208.763875 0.555451 BFGS: 225 15:55:10 -208.765112 0.538982 BFGS: 226 15:55:10 -208.766252 0.531171 BFGS: 227 15:55:10 -208.769927 0.507998 BFGS: 228 15:55:10 -208.776875 0.456831 BFGS: 229 15:55:10 -208.789720 0.369947 BFGS: 230 15:55:11 -208.803323 0.378115 BFGS: 231 15:55:11 -208.810295 0.184516 BFGS: 232 15:55:11 -208.811596 0.031664 BFGS: 233 15:55:11 -208.811666 0.001894 BFGS: 234 15:55:11 -208.811667 0.000381 BFGS: 235 15:55:11 -208.811667 0.000042 BFGS: 236 15:55:11 -208.811667 0.000017 BFGS: 237 15:55:11 -208.811667 0.000002 BFGS: 238 15:55:12 -208.811667 0.000000 BFGS: 239 15:55:12 -208.811667 0.000000 BFGS: 240 15:55:12 -208.811667 0.000000 Minimization converged after 240 steps. Maximum force component: 1.4503577212989332e-09 eV/Angstrom Maximum stress component: 7.267000137557916e-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', '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([[5.565555234605653, -6.678315855882207e-17, 2.809652722471349e-16], [-2.782777617302826, 4.819912219333953, 4.845560365997013e-16], [1.2881830888228768e-16, 2.135261173284236e-15, 15.21601518596965]]) forces = [[-2.59176207e-10 1.49635453e-10 6.36060291e-10] [-2.64911325e-26 -2.99270906e-10 6.36060291e-10] [ 2.59176207e-10 1.49635453e-10 6.36060291e-10] [ 2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [-2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [ 2.64911325e-26 2.99270906e-10 -6.36060291e-10] [-2.59176207e-10 1.49635453e-10 6.36060291e-10] [-5.23405267e-26 -2.99270906e-10 6.36060291e-10] [ 2.59176207e-10 1.49635453e-10 6.36060291e-10] [ 2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [-2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [-9.47542521e-27 2.99270906e-10 -6.36060291e-10] [-2.59176207e-10 1.49635453e-10 6.36060291e-10] [-2.64911325e-26 -2.99270906e-10 6.36060291e-10] [ 2.59176207e-10 1.49635453e-10 6.36060291e-10] [ 2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [-2.59176207e-10 -1.49635453e-10 -6.36060291e-10] [-9.47542521e-27 2.99270906e-10 -6.36060291e-10] [ 4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [ 2.02530130e-25 5.23933268e-10 -1.45035772e-09] [-4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [-4.53739520e-10 2.61966634e-10 1.45035772e-09] [ 4.53739520e-10 2.61966634e-10 1.45035772e-09] [-1.82295803e-25 -5.23933268e-10 1.45035772e-09] [ 4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [-1.32692160e-26 5.23933268e-10 -1.45035772e-09] [-4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [-4.53739520e-10 2.61966634e-10 1.45035772e-09] [ 4.53739520e-10 2.61966634e-10 1.45035772e-09] [-1.30597015e-25 -5.23933268e-10 1.45035772e-09] [ 4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [ 1.62061476e-25 5.23933268e-10 -1.45035772e-09] [-4.53739520e-10 -2.61966634e-10 -1.45035772e-09] [-4.53739520e-10 2.61966634e-10 1.45035772e-09] [ 4.53739520e-10 2.61966634e-10 1.45035772e-09] [-5.86638994e-26 -5.23933268e-10 1.45035772e-09]] stress = [-7.26700014e-11 -7.26700014e-11 -4.52881311e-11 1.35311534e-26 2.02177827e-27 3.49592491e-26] energy per atom = -5.7770632868437195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0