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 10:54:09 15.976399 19.030589 BFGS: 1 10:54:11 12.591944 17.142731 BFGS: 2 10:54:12 8.887425 17.101890 BFGS: 3 10:54:13 6.387094 17.282767 BFGS: 4 10:54:14 4.061421 17.579962 BFGS: 5 10:54:15 1.768375 18.012446 BFGS: 6 10:54:16 -0.494170 18.262393 BFGS: 7 10:54:17 -3.113129 18.370295 BFGS: 8 10:54:18 -9.070219 19.813105 BFGS: 9 10:54:19 -12.826146 20.478494 BFGS: 10 10:54:20 -16.943057 21.772231 BFGS: 11 10:54:20 -21.128329 23.616495 BFGS: 12 10:54:21 -25.008610 24.896898 BFGS: 13 10:54:22 -28.188280 25.620334 BFGS: 14 10:54:23 -30.918510 25.927277 BFGS: 15 10:54:24 -33.320069 25.768606 BFGS: 16 10:54:25 -35.234430 25.116943 BFGS: 17 10:54:26 -36.969962 24.994659 BFGS: 18 10:54:27 -38.916416 25.463859 BFGS: 19 10:54:28 -40.966751 25.983503 BFGS: 20 10:54:29 -42.959063 26.372370 BFGS: 21 10:54:29 -44.983489 26.828128 BFGS: 22 10:54:30 -46.942530 27.112419 BFGS: 23 10:54:32 -48.807414 27.325714 BFGS: 24 10:54:33 -50.537644 27.216265 BFGS: 25 10:54:34 -52.406193 27.014136 BFGS: 26 10:54:35 -54.425401 26.633269 BFGS: 27 10:54:36 -56.481357 25.971461 BFGS: 28 10:54:37 -58.582727 25.093639 BFGS: 29 10:54:39 -60.669990 24.064941 BFGS: 30 10:54:40 -65.630857 21.143015 BFGS: 31 10:54:41 -72.404474 17.096500 BFGS: 32 10:54:42 -75.775086 15.616551 BFGS: 33 10:54:43 -78.239760 14.833438 BFGS: 34 10:54:45 -80.503724 14.350660 BFGS: 35 10:54:46 -82.724368 14.049234 BFGS: 36 10:54:47 -84.996545 13.873124 BFGS: 37 10:54:49 -87.395781 13.787559 BFGS: 38 10:54:50 -89.794914 14.050973 BFGS: 39 10:54:51 -92.064532 14.461591 BFGS: 40 10:54:51 -94.198816 14.850919 BFGS: 41 10:54:52 -96.215063 15.205301 BFGS: 42 10:54:53 -98.138257 15.517459 BFGS: 43 10:54:54 -100.000616 15.783095 BFGS: 44 10:54:55 -101.841181 15.998072 BFGS: 45 10:54:56 -103.688283 16.162397 BFGS: 46 10:54:57 -105.567092 16.275042 BFGS: 47 10:54:58 -107.495977 16.335799 BFGS: 48 10:54:59 -109.487515 16.344827 BFGS: 49 10:55:00 -111.548950 16.302396 BFGS: 50 10:55:01 -113.681752 16.208919 BFGS: 51 10:55:02 -115.880471 16.065252 BFGS: 52 10:55:03 -117.936636 15.891552 BFGS: 53 10:55:04 -119.811790 15.702721 BFGS: 54 10:55:05 -121.554531 15.502870 BFGS: 55 10:55:05 -123.201298 15.293255 BFGS: 56 10:55:06 -124.778295 15.073771 BFGS: 57 10:55:07 -126.303752 14.843862 BFGS: 58 10:55:08 -127.790031 14.603015 BFGS: 59 10:55:09 -129.245331 14.350999 BFGS: 60 10:55:10 -130.674898 14.075350 BFGS: 61 10:55:11 -132.093182 13.800598 BFGS: 62 10:55:12 -133.487605 13.515898 BFGS: 63 10:55:12 -134.858137 13.237676 BFGS: 64 10:55:13 -136.216827 12.928821 BFGS: 65 10:55:14 -137.551506 12.617420 BFGS: 66 10:55:15 -138.865136 12.303666 BFGS: 67 10:55:16 -140.159781 11.988011 BFGS: 68 10:55:17 -141.436910 11.671093 BFGS: 69 10:55:18 -142.697602 11.353674 BFGS: 70 10:55:19 -143.942697 11.075696 BFGS: 71 10:55:20 -145.172898 10.984497 BFGS: 72 10:55:20 -146.388837 10.899213 BFGS: 73 10:55:21 -147.591131 10.820950 BFGS: 74 10:55:22 -148.780416 10.750914 BFGS: 75 10:55:23 -149.957380 10.690414 BFGS: 76 10:55:23 -151.122791 10.640882 BFGS: 77 10:55:24 -152.277539 10.603881 BFGS: 78 10:55:24 -153.422678 10.581118 BFGS: 79 10:55:25 -154.559507 10.574458 BFGS: 80 10:55:26 -155.675023 10.275328 BFGS: 81 10:55:26 -156.850546 10.239655 BFGS: 82 10:55:27 -157.989456 10.216917 BFGS: 83 10:55:27 -159.101941 10.216576 BFGS: 84 10:55:28 -160.187086 10.234317 BFGS: 85 10:55:28 -161.245421 10.271368 BFGS: 86 10:55:29 -162.225418 10.263952 BFGS: 87 10:55:29 -163.167042 10.274704 BFGS: 88 10:55:30 -164.059422 10.083672 BFGS: 89 10:55:31 -165.014051 10.152949 BFGS: 90 10:55:31 -165.904771 9.785111 BFGS: 91 10:55:32 -166.923093 9.833830 BFGS: 92 10:55:32 -167.934263 9.934381 BFGS: 93 10:55:33 -168.950967 10.107794 BFGS: 94 10:55:33 -169.988392 10.386855 BFGS: 95 10:55:34 -171.024137 10.742034 BFGS: 96 10:55:34 -172.105997 11.269335 BFGS: 97 10:55:35 -173.276040 11.937218 BFGS: 98 10:55:35 -174.507718 12.443803 BFGS: 99 10:55:36 -175.730115 12.267388 BFGS: 100 10:55:36 -176.943170 10.879384 BFGS: 101 10:55:37 -178.250270 7.938275 BFGS: 102 10:55:37 -179.386381 5.725308 BFGS: 103 10:55:38 -180.458568 4.888161 BFGS: 104 10:55:38 -181.446219 4.289325 BFGS: 105 10:55:39 -182.337264 3.876502 BFGS: 106 10:55:39 -183.121184 3.328197 BFGS: 107 10:55:40 -183.804055 2.747801 BFGS: 108 10:55:41 -184.397805 2.561426 BFGS: 109 10:55:41 -184.913039 2.435293 BFGS: 110 10:55:42 -185.353238 2.328567 BFGS: 111 10:55:42 -185.678162 2.220681 BFGS: 112 10:55:43 -185.951247 2.106555 BFGS: 113 10:55:43 -186.100868 1.986677 BFGS: 114 10:55:44 -186.209024 1.852325 BFGS: 115 10:55:44 -186.271242 2.086207 BFGS: 116 10:55:45 -186.354133 2.279956 BFGS: 117 10:55:45 -186.553971 2.282622 BFGS: 118 10:55:46 -186.708450 2.251301 BFGS: 119 10:55:46 -186.845958 1.844524 BFGS: 120 10:55:47 -186.917664 1.175800 BFGS: 121 10:55:48 -186.998081 0.952966 BFGS: 122 10:55:48 -187.190924 1.324081 BFGS: 123 10:55:49 -187.337731 1.278759 BFGS: 124 10:55:49 -188.217484 1.922244 BFGS: 125 10:55:50 -188.758205 5.001464 BFGS: 126 10:55:50 -189.177094 7.919626 BFGS: 127 10:55:51 -189.619822 10.193568 BFGS: 128 10:55:51 -190.095369 11.795063 BFGS: 129 10:55:52 -190.610739 12.752765 BFGS: 130 10:55:52 -191.061988 13.002808 BFGS: 131 10:55:53 -192.050086 12.588637 BFGS: 132 10:55:53 -193.110831 11.661751 BFGS: 133 10:55:54 -194.635911 10.662002 BFGS: 134 10:55:54 -197.465354 10.340883 BFGS: 135 10:55:55 -200.405444 3.267820 BFGS: 136 10:55:56 -201.304274 2.581530 BFGS: 137 10:55:56 -201.894949 1.365280 BFGS: 138 10:55:57 -202.208108 1.175186 BFGS: 139 10:55:57 -202.443211 0.932188 BFGS: 140 10:55:58 -202.614451 0.668597 BFGS: 141 10:55:58 -202.637550 0.749674 BFGS: 142 10:55:59 -202.660036 1.056010 BFGS: 143 10:55:59 -202.678045 1.016815 BFGS: 144 10:56:00 -202.701399 0.997747 BFGS: 145 10:56:00 -202.738035 1.481177 BFGS: 146 10:56:01 -202.772996 1.890660 BFGS: 147 10:56:01 -202.807556 2.100577 BFGS: 148 10:56:02 -202.845378 2.194670 BFGS: 149 10:56:02 -202.885670 2.209248 BFGS: 150 10:56:03 -202.927034 2.166110 BFGS: 151 10:56:03 -202.967895 2.081216 BFGS: 152 10:56:04 -203.006778 1.968432 BFGS: 153 10:56:05 -203.042538 1.840075 BFGS: 154 10:56:05 -203.074506 1.706772 BFGS: 155 10:56:05 -203.102517 1.577466 BFGS: 156 10:56:06 -203.126868 1.459627 BFGS: 157 10:56:06 -203.148257 1.359386 BFGS: 158 10:56:07 -203.167733 1.281182 BFGS: 159 10:56:07 -203.186671 1.225636 BFGS: 160 10:56:08 -203.207371 1.189208 BFGS: 161 10:56:08 -203.210239 1.144120 BFGS: 162 10:56:09 -203.239884 1.130729 BFGS: 163 10:56:09 -203.285374 1.108455 BFGS: 164 10:56:10 -203.353636 1.104906 BFGS: 165 10:56:10 -203.459236 1.111124 BFGS: 166 10:56:11 -203.613202 1.128213 BFGS: 167 10:56:11 -203.821513 1.152976 BFGS: 168 10:56:12 -204.079453 1.229373 BFGS: 169 10:56:12 -204.367368 1.450453 BFGS: 170 10:56:13 -204.651140 1.597809 BFGS: 171 10:56:13 -204.919712 1.753131 BFGS: 172 10:56:14 -205.156122 1.942789 BFGS: 173 10:56:14 -205.352498 2.164848 BFGS: 174 10:56:15 -205.510994 2.397999 BFGS: 175 10:56:15 -205.640007 2.619130 BFGS: 176 10:56:16 -205.749401 2.814361 BFGS: 177 10:56:16 -205.847348 2.979255 BFGS: 178 10:56:17 -205.939352 3.114591 BFGS: 179 10:56:17 -206.028600 3.222785 BFGS: 180 10:56:18 -206.116685 3.306184 BFGS: 181 10:56:19 -206.204208 3.366599 BFGS: 182 10:56:19 -206.291159 3.405362 BFGS: 183 10:56:20 -206.377132 3.423566 BFGS: 184 10:56:20 -206.461453 3.422305 BFGS: 185 10:56:21 -206.543269 3.402894 BFGS: 186 10:56:21 -206.621622 3.367002 BFGS: 187 10:56:22 -206.695529 3.316705 BFGS: 188 10:56:23 -206.764060 3.254471 BFGS: 189 10:56:23 -206.826426 3.183088 BFGS: 190 10:56:24 -206.882060 3.105602 BFGS: 191 10:56:24 -206.930707 3.025269 BFGS: 192 10:56:25 -206.972539 2.945548 BFGS: 193 10:56:25 -207.008286 2.870110 BFGS: 194 10:56:26 -207.039397 2.802832 BFGS: 195 10:56:26 -207.068110 2.832227 BFGS: 196 10:56:27 -207.097171 2.996754 BFGS: 197 10:56:27 -207.129073 3.150911 BFGS: 198 10:56:28 -207.165350 3.292252 BFGS: 199 10:56:28 -207.206507 3.451565 BFGS: 200 10:56:29 -207.252368 3.659733 BFGS: 201 10:56:29 -207.302430 3.835858 BFGS: 202 10:56:30 -207.356083 3.977073 BFGS: 203 10:56:30 -207.412689 4.077540 BFGS: 204 10:56:31 -207.471566 4.127764 BFGS: 205 10:56:31 -207.531920 4.114001 BFGS: 206 10:56:32 -207.592790 4.017494 BFGS: 207 10:56:32 -207.653040 3.812862 BFGS: 208 10:56:33 -207.711408 3.463669 BFGS: 209 10:56:33 -207.766649 3.055099 BFGS: 210 10:56:34 -207.817815 2.767659 BFGS: 211 10:56:34 -207.852511 2.383791 BFGS: 212 10:56:35 -207.880601 2.088428 BFGS: 213 10:56:35 -207.904187 2.400107 BFGS: 214 10:56:36 -207.912051 2.575439 BFGS: 215 10:56:36 -207.916343 2.644633 BFGS: 216 10:56:37 -207.925345 2.722210 BFGS: 217 10:56:37 -207.945973 2.809222 BFGS: 218 10:56:38 -207.983336 2.858656 BFGS: 219 10:56:38 -208.040330 2.842864 BFGS: 220 10:56:39 -208.125162 2.743354 BFGS: 221 10:56:39 -208.251479 2.511622 BFGS: 222 10:56:40 -208.450119 1.973218 BFGS: 223 10:56:40 -208.689428 0.921405 BFGS: 224 10:56:41 -208.732826 0.755280 BFGS: 225 10:56:41 -208.761853 0.551467 BFGS: 226 10:56:42 -208.783842 0.383770 BFGS: 227 10:56:42 -208.799299 0.258630 BFGS: 228 10:56:43 -208.808497 0.134416 BFGS: 229 10:56:43 -208.811586 0.043450 BFGS: 230 10:56:44 -208.811631 0.029056 BFGS: 231 10:56:44 -208.811666 0.000967 BFGS: 232 10:56:45 -208.811667 0.000401 BFGS: 233 10:56:45 -208.811667 0.000143 BFGS: 234 10:56:46 -208.811667 0.000027 BFGS: 235 10:56:46 -208.811667 0.000002 BFGS: 236 10:56:47 -208.811667 0.000000 BFGS: 237 10:56:48 -208.811667 0.000000 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