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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 10:56:56 -392.178767 12.111409 BFGS: 1 10:56:56 -400.886134 10.719261 BFGS: 2 10:56:57 -403.301364 10.577216 BFGS: 3 10:56:58 -404.884677 10.318078 BFGS: 4 10:56:58 -406.336551 10.230232 BFGS: 5 10:56:59 -407.754964 10.206349 BFGS: 6 10:57:00 -409.165227 10.211536 BFGS: 7 10:57:01 -410.574396 10.226413 BFGS: 8 10:57:02 -411.983497 10.240012 BFGS: 9 10:57:02 -413.392516 10.250897 BFGS: 10 10:57:03 -414.801306 10.258466 BFGS: 11 10:57:04 -416.209703 10.271150 BFGS: 12 10:57:05 -417.618119 10.273853 BFGS: 13 10:57:06 -419.027132 10.266236 BFGS: 14 10:57:07 -420.432651 10.252269 BFGS: 15 10:57:07 -421.834253 10.236580 BFGS: 16 10:57:08 -423.232633 10.207534 BFGS: 17 10:57:09 -424.625758 10.171463 BFGS: 18 10:57:10 -426.012797 10.126918 BFGS: 19 10:57:11 -427.393048 10.074600 BFGS: 20 10:57:12 -428.765933 10.015502 BFGS: 21 10:57:12 -430.131105 9.946871 BFGS: 22 10:57:13 -431.487526 9.873204 BFGS: 23 10:57:14 -432.836068 9.787953 BFGS: 24 10:57:15 -434.173710 9.691643 BFGS: 25 10:57:15 -435.500189 9.588030 BFGS: 26 10:57:16 -436.814792 9.474246 BFGS: 27 10:57:17 -438.117241 9.352686 BFGS: 28 10:57:18 -439.395180 9.222706 BFGS: 29 10:57:18 -440.629861 9.088379 BFGS: 30 10:57:19 -441.822386 8.956552 BFGS: 31 10:57:20 -442.973197 8.812977 BFGS: 32 10:57:21 -444.081838 8.739510 BFGS: 33 10:57:22 -445.148798 9.090748 BFGS: 34 10:57:22 -446.174920 9.435699 BFGS: 35 10:57:23 -447.161031 9.774171 BFGS: 36 10:57:24 -448.108190 10.105775 BFGS: 37 10:57:24 -449.017454 10.430354 BFGS: 38 10:57:25 -449.890069 10.747453 BFGS: 39 10:57:26 -450.727243 11.056966 BFGS: 40 10:57:27 -451.530481 11.355942 BFGS: 41 10:57:28 -452.302350 11.649341 BFGS: 42 10:57:29 -453.042756 11.934716 BFGS: 43 10:57:30 -453.753586 12.215200 BFGS: 44 10:57:31 -454.435053 12.480780 BFGS: 45 10:57:31 -455.089498 12.736488 BFGS: 46 10:57:32 -455.718206 12.983217 BFGS: 47 10:57:33 -456.323082 13.218408 BFGS: 48 10:57:34 -456.904473 13.446287 BFGS: 49 10:57:35 -457.465298 13.657086 BFGS: 50 10:57:36 -458.004543 13.865836 BFGS: 51 10:57:37 -458.526985 14.048237 BFGS: 52 10:57:38 -459.028997 14.243271 BFGS: 53 10:57:39 -459.519043 14.394054 BFGS: 54 10:57:40 -459.989548 14.567492 BFGS: 55 10:57:41 -460.449178 14.698874 BFGS: 56 10:57:42 -460.892938 14.839555 BFGS: 57 10:57:43 -461.325518 14.953343 BFGS: 58 10:57:43 -461.746300 15.060738 BFGS: 59 10:57:44 -462.156589 15.150683 BFGS: 60 10:57:45 -462.556791 15.233510 BFGS: 61 10:57:46 -462.947809 15.297733 BFGS: 62 10:57:47 -463.329853 15.349393 BFGS: 63 10:57:47 -463.703808 15.385095 BFGS: 64 10:57:48 -464.070072 15.406810 BFGS: 65 10:57:49 -464.429218 15.413123 BFGS: 66 10:57:50 -464.781660 15.404383 BFGS: 67 10:57:51 -465.128261 15.376584 BFGS: 68 10:57:52 -465.468778 15.336748 BFGS: 69 10:57:53 -465.803312 15.282988 BFGS: 70 10:57:54 -466.132771 15.205743 BFGS: 71 10:57:55 -466.456590 15.121123 BFGS: 72 10:57:56 -466.775591 15.013306 BFGS: 73 10:57:56 -467.089048 14.894795 BFGS: 74 10:57:57 -467.397660 14.752400 BFGS: 75 10:57:58 -467.700742 14.598640 BFGS: 76 10:57:59 -467.998761 14.419685 BFGS: 77 10:58:00 -468.290993 14.229257 BFGS: 78 10:58:00 -468.577713 14.011498 BFGS: 79 10:58:01 -468.858107 13.782698 BFGS: 80 10:58:02 -469.132277 13.523518 BFGS: 81 10:58:03 -469.399269 13.254377 BFGS: 82 10:58:04 -469.659020 12.950642 BFGS: 83 10:58:04 -469.910385 12.638983 BFGS: 84 10:58:05 -470.153145 12.286797 BFGS: 85 10:58:06 -470.385892 11.930398 BFGS: 86 10:58:07 -470.609035 11.529500 BFGS: 87 10:58:08 -470.819984 11.123802 BFGS: 88 10:58:09 -471.018217 10.661926 BFGS: 89 10:58:10 -471.201830 10.207159 BFGS: 90 10:58:11 -471.369991 9.674657 BFGS: 91 10:58:12 -471.520929 9.185058 BFGS: 92 10:58:13 -471.652906 8.549723 BFGS: 93 10:58:13 -471.762328 8.028955 BFGS: 94 10:58:14 -471.848825 7.276733 BFGS: 95 10:58:15 -471.908681 6.711007 BFGS: 96 10:58:16 -471.941660 6.040316 BFGS: 97 10:58:16 -471.951444 6.000999 BFGS: 98 10:58:17 -471.958495 5.968023 BFGS: 99 10:58:18 -471.968564 5.953873 BFGS: 100 10:58:19 -472.005757 5.837413 BFGS: 101 10:58:19 -472.091872 5.747137 BFGS: 102 10:58:20 -472.324004 5.306768 BFGS: 103 10:58:21 -472.675942 4.955326 BFGS: 104 10:58:22 -472.945924 4.687462 BFGS: 105 10:58:22 -473.197935 4.490530 BFGS: 106 10:58:23 -473.440823 4.315799 BFGS: 107 10:58:24 -473.678876 4.172124 BFGS: 108 10:58:25 -473.912924 4.032747 BFGS: 109 10:58:25 -474.143748 3.900256 BFGS: 110 10:58:26 -474.372275 3.776670 BFGS: 111 10:58:27 -474.598903 3.659363 BFGS: 112 10:58:27 -474.824154 3.547369 BFGS: 113 10:58:28 -475.049003 3.441651 BFGS: 114 10:58:29 -475.273189 3.351871 BFGS: 115 10:58:30 -475.495527 3.248392 BFGS: 116 10:58:30 -475.719111 3.152317 BFGS: 117 10:58:31 -475.942158 3.075365 BFGS: 118 10:58:32 -476.164674 2.980801 BFGS: 119 10:58:32 -476.388209 2.889092 BFGS: 120 10:58:33 -476.611347 2.797701 BFGS: 121 10:58:34 -476.834393 2.707766 BFGS: 122 10:58:35 -477.057292 2.618641 BFGS: 123 10:58:35 -477.280086 2.638632 BFGS: 124 10:58:36 -477.502770 2.742999 BFGS: 125 10:58:37 -477.725346 2.844792 BFGS: 126 10:58:38 -477.947801 2.944092 BFGS: 127 10:58:39 -478.170271 3.038658 BFGS: 128 10:58:40 -478.392547 3.132192 BFGS: 129 10:58:40 -478.615026 3.224848 BFGS: 130 10:58:41 -478.837085 3.314894 BFGS: 131 10:58:42 -479.058971 3.402877 BFGS: 132 10:58:43 -479.280542 3.488643 BFGS: 133 10:58:44 -479.501808 3.572292 BFGS: 134 10:58:45 -479.722717 3.653819 BFGS: 135 10:58:45 -479.943239 3.733255 BFGS: 136 10:58:46 -480.163792 3.806844 BFGS: 137 10:58:47 -480.383475 3.882092 BFGS: 138 10:58:48 -480.602776 3.955335 BFGS: 139 10:58:49 -480.821692 4.026763 BFGS: 140 10:58:50 -481.039933 4.096040 BFGS: 141 10:58:50 -481.257575 4.163339 BFGS: 142 10:58:51 -481.474524 4.228586 BFGS: 143 10:58:52 -481.690763 4.291814 BFGS: 144 10:58:53 -481.906238 4.353004 BFGS: 145 10:58:54 -482.120914 4.412159 BFGS: 146 10:58:55 -482.334747 4.469272 BFGS: 147 10:58:55 -482.547696 4.524334 BFGS: 148 10:58:56 -482.759721 4.577338 BFGS: 149 10:58:57 -482.970779 4.628272 BFGS: 150 10:58:58 -483.180831 4.677124 BFGS: 151 10:58:59 -483.389837 4.723882 BFGS: 152 10:58:59 -483.597756 4.768530 BFGS: 153 10:59:00 -483.804549 4.811051 BFGS: 154 10:59:01 -484.010178 4.851429 BFGS: 155 10:59:02 -484.214605 4.889644 BFGS: 156 10:59:02 -484.417792 4.925676 BFGS: 157 10:59:03 -484.619702 4.959502 BFGS: 158 10:59:04 -484.820299 4.991098 BFGS: 159 10:59:05 -485.019549 5.020441 BFGS: 160 10:59:05 -485.217417 5.047502 BFGS: 161 10:59:06 -485.413870 5.072254 BFGS: 162 10:59:07 -485.608875 5.094666 BFGS: 163 10:59:08 -485.802401 5.114708 BFGS: 164 10:59:08 -485.994417 5.132344 BFGS: 165 10:59:09 -486.184899 5.152374 BFGS: 166 10:59:10 -486.373803 5.164882 BFGS: 167 10:59:11 -486.561291 5.175060 BFGS: 168 10:59:12 -486.747131 5.182671 BFGS: 169 10:59:12 -486.931559 5.192532 BFGS: 170 10:59:13 -487.114210 5.194825 BFGS: 171 10:59:14 -487.295238 5.194489 BFGS: 172 10:59:15 -487.474590 5.191436 BFGS: 173 10:59:16 -487.652212 5.185568 BFGS: 174 10:59:16 -487.828107 5.176835 BFGS: 175 10:59:17 -488.002243 5.165156 BFGS: 176 10:59:18 -488.174617 5.150465 BFGS: 177 10:59:18 -488.345568 5.130026 BFGS: 178 10:59:19 -488.513897 5.114284 BFGS: 179 10:59:20 -488.681557 5.089911 BFGS: 180 10:59:21 -488.846560 5.062183 BFGS: 181 10:59:22 -489.010392 5.031463 BFGS: 182 10:59:22 -489.171890 4.997028 BFGS: 183 10:59:23 -489.331978 4.959076 BFGS: 184 10:59:24 -489.489914 4.917205 BFGS: 185 10:59:25 -489.646316 4.871429 BFGS: 186 10:59:25 -489.800678 4.821471 BFGS: 187 10:59:26 -489.953448 4.767214 BFGS: 188 10:59:27 -490.104256 4.708423 BFGS: 189 10:59:28 -490.254145 4.654293 BFGS: 190 10:59:28 -490.401762 4.587653 BFGS: 191 10:59:29 -490.547921 4.515134 BFGS: 192 10:59:30 -490.692071 4.438910 BFGS: 193 10:59:31 -490.835221 4.373453 BFGS: 194 10:59:32 -490.976758 4.284876 BFGS: 195 10:59:33 -491.117097 4.198843 BFGS: 196 10:59:33 -491.255954 4.095916 BFGS: 197 10:59:34 -491.393099 3.984824 BFGS: 198 10:59:35 -491.528822 3.864868 BFGS: 199 10:59:36 -491.663199 3.735147 BFGS: 200 10:59:37 -491.796390 3.594396 BFGS: 201 10:59:37 -491.929119 3.450466 BFGS: 202 10:59:38 -492.060568 3.282936 BFGS: 203 10:59:39 -492.191066 3.186835 BFGS: 204 10:59:39 -492.317783 3.143432 BFGS: 205 10:59:40 -492.437484 3.089978 BFGS: 206 10:59:41 -492.550282 3.011207 BFGS: 207 10:59:42 -492.658239 2.925372 BFGS: 208 10:59:42 -492.760674 2.796529 BFGS: 209 10:59:43 -492.860910 2.671233 BFGS: 210 10:59:44 -492.957214 2.474937 BFGS: 211 10:59:45 -493.057558 2.268745 BFGS: 212 10:59:46 -493.162714 1.954229 BFGS: 213 10:59:47 -493.292007 1.497595 BFGS: 214 10:59:48 -493.367352 1.210207 BFGS: 215 10:59:49 -493.429884 1.010153 BFGS: 216 10:59:49 -493.486831 0.849170 BFGS: 217 10:59:50 -493.539723 0.714752 BFGS: 218 10:59:51 -493.588504 0.596914 BFGS: 219 10:59:52 -493.632820 0.491727 BFGS: 220 10:59:53 -493.672150 0.395629 BFGS: 221 10:59:54 -493.705964 0.306818 BFGS: 222 10:59:54 -493.733718 0.234757 BFGS: 223 10:59:55 -493.754884 0.176782 BFGS: 224 10:59:56 -493.769081 0.113324 BFGS: 225 10:59:57 -493.776075 0.034597 BFGS: 226 10:59:58 -493.776579 0.010666 BFGS: 227 10:59:58 -493.776588 0.006635 BFGS: 228 10:59:59 -493.776594 0.002224 BFGS: 229 11:00:00 -493.776594 0.001440 BFGS: 230 11:00:01 -493.776594 0.000473 BFGS: 231 11:00:02 -493.776594 0.000032 BFGS: 232 11:00:02 -493.776594 0.000003 BFGS: 233 11:00:03 -493.776594 0.000002 BFGS: 234 11:00:04 -493.776594 0.000001 BFGS: 235 11:00:05 -493.776594 0.000001 BFGS: 236 11:00:06 -493.776594 0.000000 BFGS: 237 11:00:07 -493.776594 0.000000 BFGS: 238 11:00:08 -493.776594 0.000000 BFGS: 239 11:00:08 -493.776594 0.000000 BFGS: 240 11:00:10 -493.776594 0.000000 BFGS: 241 11:00:10 -493.776594 0.000000 BFGS: 242 11:00:12 -493.776594 0.000000 BFGS: 243 11:00:12 -493.776594 0.000000 Minimization converged after 243 steps. Maximum force component: 7.104232774373391e-09 eV/Angstrom Maximum stress component: 2.6376819859474257e-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 = [[0.53017692 0.46982308 0.93710785] [0.53017692 0.06035384 0.93710785] [0.93964616 0.46982308 0.93710785] [0.46982308 0.53017692 0.06289215] [0.06035384 0.53017692 0.06289215] [0.46982308 0.93964616 0.06289215] [0.19684359 0.80315641 0.27044119] [0.19684359 0.39368718 0.27044119] [0.60631282 0.80315641 0.27044119] [0.13648974 0.86351026 0.39622548] [0.72702051 0.86351026 0.39622548] [0.13648974 0.27297949 0.39622548] [0.86351026 0.13648974 0.60377452] [0.86351026 0.72702051 0.60377452] [0.27297949 0.13648974 0.60377452] [0.80315641 0.19684359 0.72955881] [0.39368718 0.19684359 0.72955881] [0.80315641 0.60631282 0.72955881] [0.12848497 0.87151503 0.14156764] [0.12848497 0.25696993 0.14156764] [0.74303007 0.87151503 0.14156764] [0.87151503 0.12848497 0.85843236] [0.25696993 0.12848497 0.85843236] [0.87151503 0.74303007 0.85843236] [0.79515163 0.20484837 0.47490097] [0.79515163 0.59030327 0.47490097] [0.40969673 0.20484837 0.47490097] [0.5381817 0.4618183 0.1917657 ] [0.9236366 0.4618183 0.1917657 ] [0.5381817 0.0763634 0.1917657 ] [0.4618183 0.5381817 0.8082343 ] [0.4618183 0.9236366 0.8082343 ] [0.0763634 0.5381817 0.8082343 ] [0.20484837 0.79515163 0.52509903] [0.59030327 0.79515163 0.52509903] [0.20484837 0.40969673 0.52509903]] cellpar = Cell([[4.203177246982029, 1.5221616741339876e-16, -2.808903863832354e-15], [-2.101588623491014, 3.640058272495147, -3.9510749308164076e-15], [-6.6314967231074284e-15, -1.2878823564413623e-14, 12.53005026971995]]) forces = [[-2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 1.32893558e-24 -2.71835982e-09 -3.16596787e-09] [ 2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-1.31843156e-24 2.71835982e-09 3.16596787e-09] [-2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 1.10113239e-24 -2.71835982e-09 -3.16596787e-09] [ 2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-1.33943960e-24 2.71835982e-09 3.16596787e-09] [-2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 1.11163641e-24 -2.71835982e-09 -3.16596787e-09] [ 2.35416866e-09 1.35917991e-09 -3.16596787e-09] [ 2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-2.35416866e-09 -1.35917991e-09 3.16596787e-09] [-1.31843156e-24 2.71835982e-09 3.16596787e-09] [ 6.15244606e-09 -3.55211639e-09 1.97181814e-09] [ 1.16701770e-24 7.10423277e-09 1.97181814e-09] [-6.15244606e-09 -3.55211639e-09 1.97181814e-09] [-6.15244606e-09 3.55211639e-09 -1.97181814e-09] [ 6.15244606e-09 3.55211639e-09 -1.97181814e-09] [ 5.29359593e-25 -7.10423277e-09 -1.97181814e-09] [ 6.15244606e-09 -3.55211639e-09 1.97181814e-09] [-2.22573689e-24 7.10423277e-09 1.97181814e-09] [-6.15244606e-09 -3.55211639e-09 1.97181814e-09] [-6.15244606e-09 3.55211639e-09 -1.97181814e-09] [ 6.15244606e-09 3.55211639e-09 -1.97181814e-09] [-1.16701770e-24 -7.10423277e-09 -1.97181814e-09] [ 6.15244606e-09 -3.55211639e-09 1.97181814e-09] [-5.29359593e-25 7.10423277e-09 1.97181814e-09] [-6.15244606e-09 -3.55211639e-09 1.97181814e-09] [-6.15244606e-09 3.55211639e-09 -1.97181814e-09] [ 6.15244606e-09 3.55211639e-09 -1.97181814e-09] [ 1.39855628e-24 -7.10423277e-09 -1.97181814e-09]] stress = [-2.63768199e-10 -2.63768199e-10 2.38948517e-10 8.04488145e-26 2.00861372e-26 -4.90351819e-25] energy per atom = -13.716016507937285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0