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 15:54:24 -392.178767 12.111409 BFGS: 1 15:54:24 -400.886134 10.719261 BFGS: 2 15:54:24 -403.301364 10.577216 BFGS: 3 15:54:25 -404.884677 10.318078 BFGS: 4 15:54:25 -406.336551 10.230232 BFGS: 5 15:54:25 -407.754964 10.206349 BFGS: 6 15:54:25 -409.165227 10.211536 BFGS: 7 15:54:25 -410.574396 10.226413 BFGS: 8 15:54:26 -411.983497 10.240012 BFGS: 9 15:54:26 -413.392516 10.250897 BFGS: 10 15:54:26 -414.801306 10.258466 BFGS: 11 15:54:26 -416.209703 10.271150 BFGS: 12 15:54:26 -417.618119 10.273853 BFGS: 13 15:54:26 -419.027132 10.266236 BFGS: 14 15:54:26 -420.432651 10.252269 BFGS: 15 15:54:26 -421.834253 10.236580 BFGS: 16 15:54:26 -423.232633 10.207534 BFGS: 17 15:54:27 -424.625758 10.171463 BFGS: 18 15:54:27 -426.012797 10.126918 BFGS: 19 15:54:27 -427.393048 10.074600 BFGS: 20 15:54:27 -428.765933 10.015502 BFGS: 21 15:54:28 -430.131105 9.946871 BFGS: 22 15:54:28 -431.487526 9.873204 BFGS: 23 15:54:28 -432.836068 9.787953 BFGS: 24 15:54:28 -434.173710 9.691643 BFGS: 25 15:54:29 -435.500189 9.588030 BFGS: 26 15:54:29 -436.814792 9.474246 BFGS: 27 15:54:29 -438.117241 9.352686 BFGS: 28 15:54:30 -439.395180 9.222706 BFGS: 29 15:54:30 -440.629861 9.088379 BFGS: 30 15:54:30 -441.822386 8.956552 BFGS: 31 15:54:30 -442.973197 8.812977 BFGS: 32 15:54:30 -444.081838 8.739510 BFGS: 33 15:54:30 -445.148798 9.090748 BFGS: 34 15:54:30 -446.174920 9.435699 BFGS: 35 15:54:31 -447.161031 9.774171 BFGS: 36 15:54:31 -448.108190 10.105775 BFGS: 37 15:54:31 -449.017454 10.430354 BFGS: 38 15:54:31 -449.890069 10.747453 BFGS: 39 15:54:31 -450.727243 11.056966 BFGS: 40 15:54:31 -451.530481 11.355942 BFGS: 41 15:54:31 -452.302350 11.649341 BFGS: 42 15:54:31 -453.042756 11.934716 BFGS: 43 15:54:31 -453.753586 12.215200 BFGS: 44 15:54:31 -454.435053 12.480780 BFGS: 45 15:54:32 -455.089498 12.736488 BFGS: 46 15:54:32 -455.718206 12.983217 BFGS: 47 15:54:32 -456.323082 13.218408 BFGS: 48 15:54:32 -456.904473 13.446287 BFGS: 49 15:54:32 -457.465298 13.657086 BFGS: 50 15:54:32 -458.004543 13.865836 BFGS: 51 15:54:32 -458.526985 14.048237 BFGS: 52 15:54:33 -459.028997 14.243271 BFGS: 53 15:54:33 -459.519043 14.394054 BFGS: 54 15:54:33 -459.989548 14.567492 BFGS: 55 15:54:33 -460.449178 14.698874 BFGS: 56 15:54:33 -460.892938 14.839555 BFGS: 57 15:54:33 -461.325518 14.953343 BFGS: 58 15:54:33 -461.746300 15.060738 BFGS: 59 15:54:33 -462.156589 15.150683 BFGS: 60 15:54:33 -462.556791 15.233510 BFGS: 61 15:54:33 -462.947809 15.297733 BFGS: 62 15:54:33 -463.329853 15.349393 BFGS: 63 15:54:33 -463.703808 15.385095 BFGS: 64 15:54:34 -464.070072 15.406810 BFGS: 65 15:54:34 -464.429218 15.413123 BFGS: 66 15:54:34 -464.781660 15.404383 BFGS: 67 15:54:34 -465.128261 15.376584 BFGS: 68 15:54:34 -465.468778 15.336748 BFGS: 69 15:54:34 -465.803312 15.282988 BFGS: 70 15:54:35 -466.132771 15.205743 BFGS: 71 15:54:35 -466.456590 15.121123 BFGS: 72 15:54:35 -466.775591 15.013306 BFGS: 73 15:54:35 -467.089048 14.894795 BFGS: 74 15:54:35 -467.397660 14.752400 BFGS: 75 15:54:35 -467.700742 14.598640 BFGS: 76 15:54:36 -467.998761 14.419685 BFGS: 77 15:54:36 -468.290993 14.229257 BFGS: 78 15:54:36 -468.577713 14.011498 BFGS: 79 15:54:36 -468.858107 13.782698 BFGS: 80 15:54:36 -469.132277 13.523518 BFGS: 81 15:54:36 -469.399269 13.254377 BFGS: 82 15:54:37 -469.659020 12.950642 BFGS: 83 15:54:37 -469.910385 12.638983 BFGS: 84 15:54:37 -470.153145 12.286797 BFGS: 85 15:54:38 -470.385892 11.930398 BFGS: 86 15:54:38 -470.609035 11.529500 BFGS: 87 15:54:38 -470.819984 11.123802 BFGS: 88 15:54:38 -471.018217 10.661926 BFGS: 89 15:54:38 -471.201830 10.207159 BFGS: 90 15:54:38 -471.369991 9.674657 BFGS: 91 15:54:38 -471.520929 9.185058 BFGS: 92 15:54:38 -471.652906 8.549723 BFGS: 93 15:54:38 -471.762328 8.028955 BFGS: 94 15:54:39 -471.848825 7.276733 BFGS: 95 15:54:39 -471.908681 6.711007 BFGS: 96 15:54:40 -471.941660 6.040316 BFGS: 97 15:54:40 -471.951444 6.000999 BFGS: 98 15:54:40 -471.958495 5.968023 BFGS: 99 15:54:40 -471.968564 5.953873 BFGS: 100 15:54:41 -472.005757 5.837413 BFGS: 101 15:54:41 -472.091872 5.747137 BFGS: 102 15:54:41 -472.324004 5.306768 BFGS: 103 15:54:41 -472.675942 4.955326 BFGS: 104 15:54:42 -472.945924 4.687462 BFGS: 105 15:54:42 -473.197935 4.490530 BFGS: 106 15:54:42 -473.440823 4.315799 BFGS: 107 15:54:42 -473.678876 4.172124 BFGS: 108 15:54:43 -473.912924 4.032747 BFGS: 109 15:54:43 -474.143748 3.900256 BFGS: 110 15:54:43 -474.372275 3.776670 BFGS: 111 15:54:43 -474.598903 3.659363 BFGS: 112 15:54:44 -474.824154 3.547369 BFGS: 113 15:54:44 -475.049003 3.441651 BFGS: 114 15:54:44 -475.273189 3.351871 BFGS: 115 15:54:45 -475.495527 3.248392 BFGS: 116 15:54:45 -475.719111 3.152317 BFGS: 117 15:54:45 -475.942158 3.075365 BFGS: 118 15:54:45 -476.164674 2.980801 BFGS: 119 15:54:46 -476.388209 2.889092 BFGS: 120 15:54:46 -476.611347 2.797701 BFGS: 121 15:54:46 -476.834393 2.707766 BFGS: 122 15:54:46 -477.057292 2.618641 BFGS: 123 15:54:47 -477.280086 2.638632 BFGS: 124 15:54:47 -477.502770 2.742999 BFGS: 125 15:54:47 -477.725346 2.844792 BFGS: 126 15:54:47 -477.947801 2.944092 BFGS: 127 15:54:48 -478.170271 3.038658 BFGS: 128 15:54:48 -478.392547 3.132192 BFGS: 129 15:54:48 -478.615026 3.224848 BFGS: 130 15:54:48 -478.837085 3.314894 BFGS: 131 15:54:48 -479.058971 3.402877 BFGS: 132 15:54:48 -479.280542 3.488643 BFGS: 133 15:54:49 -479.501808 3.572292 BFGS: 134 15:54:49 -479.722717 3.653819 BFGS: 135 15:54:49 -479.943239 3.733255 BFGS: 136 15:54:49 -480.163792 3.806844 BFGS: 137 15:54:49 -480.383475 3.882092 BFGS: 138 15:54:50 -480.602776 3.955335 BFGS: 139 15:54:50 -480.821692 4.026763 BFGS: 140 15:54:50 -481.039933 4.096040 BFGS: 141 15:54:50 -481.257575 4.163339 BFGS: 142 15:54:50 -481.474524 4.228586 BFGS: 143 15:54:50 -481.690763 4.291814 BFGS: 144 15:54:50 -481.906238 4.353004 BFGS: 145 15:54:51 -482.120914 4.412159 BFGS: 146 15:54:51 -482.334747 4.469272 BFGS: 147 15:54:51 -482.547696 4.524334 BFGS: 148 15:54:51 -482.759721 4.577338 BFGS: 149 15:54:51 -482.970779 4.628272 BFGS: 150 15:54:51 -483.180831 4.677124 BFGS: 151 15:54:51 -483.389837 4.723882 BFGS: 152 15:54:51 -483.597756 4.768530 BFGS: 153 15:54:51 -483.804549 4.811051 BFGS: 154 15:54:52 -484.010178 4.851429 BFGS: 155 15:54:52 -484.214605 4.889644 BFGS: 156 15:54:52 -484.417792 4.925676 BFGS: 157 15:54:52 -484.619702 4.959502 BFGS: 158 15:54:52 -484.820299 4.991098 BFGS: 159 15:54:52 -485.019549 5.020441 BFGS: 160 15:54:52 -485.217417 5.047502 BFGS: 161 15:54:53 -485.413870 5.072254 BFGS: 162 15:54:53 -485.608874 5.094666 BFGS: 163 15:54:53 -485.802400 5.114708 BFGS: 164 15:54:53 -485.994417 5.132344 BFGS: 165 15:54:54 -486.184899 5.152374 BFGS: 166 15:54:54 -486.373803 5.164882 BFGS: 167 15:54:54 -486.561291 5.175060 BFGS: 168 15:54:54 -486.747131 5.182671 BFGS: 169 15:54:54 -486.931559 5.192532 BFGS: 170 15:54:54 -487.114210 5.194825 BFGS: 171 15:54:55 -487.295238 5.194489 BFGS: 172 15:54:55 -487.474590 5.191436 BFGS: 173 15:54:55 -487.652212 5.185568 BFGS: 174 15:54:55 -487.828107 5.176835 BFGS: 175 15:54:55 -488.002243 5.165156 BFGS: 176 15:54:55 -488.174617 5.150465 BFGS: 177 15:54:55 -488.345568 5.130026 BFGS: 178 15:54:55 -488.513897 5.114284 BFGS: 179 15:54:55 -488.681557 5.089911 BFGS: 180 15:54:55 -488.846560 5.062183 BFGS: 181 15:54:55 -489.010392 5.031463 BFGS: 182 15:54:56 -489.171890 4.997029 BFGS: 183 15:54:56 -489.331978 4.959076 BFGS: 184 15:54:56 -489.489914 4.917205 BFGS: 185 15:54:56 -489.646316 4.871429 BFGS: 186 15:54:56 -489.800678 4.821471 BFGS: 187 15:54:56 -489.953448 4.767214 BFGS: 188 15:54:57 -490.104256 4.708423 BFGS: 189 15:54:57 -490.254145 4.654293 BFGS: 190 15:54:57 -490.401762 4.587653 BFGS: 191 15:54:57 -490.547921 4.515134 BFGS: 192 15:54:57 -490.692071 4.438910 BFGS: 193 15:54:57 -490.835221 4.373453 BFGS: 194 15:54:57 -490.976758 4.284876 BFGS: 195 15:54:57 -491.117097 4.198843 BFGS: 196 15:54:57 -491.255954 4.095916 BFGS: 197 15:54:57 -491.393099 3.984824 BFGS: 198 15:54:58 -491.528822 3.864868 BFGS: 199 15:54:58 -491.663199 3.735147 BFGS: 200 15:54:58 -491.796390 3.594396 BFGS: 201 15:54:58 -491.929119 3.450466 BFGS: 202 15:54:58 -492.060568 3.282936 BFGS: 203 15:54:58 -492.191066 3.186835 BFGS: 204 15:54:58 -492.317783 3.143432 BFGS: 205 15:54:58 -492.437484 3.089978 BFGS: 206 15:54:58 -492.550282 3.011207 BFGS: 207 15:54:58 -492.658239 2.925372 BFGS: 208 15:54:58 -492.760674 2.796529 BFGS: 209 15:54:58 -492.860910 2.671233 BFGS: 210 15:54:59 -492.957214 2.474937 BFGS: 211 15:54:59 -493.057558 2.268745 BFGS: 212 15:54:59 -493.162714 1.954229 BFGS: 213 15:54:59 -493.292007 1.497595 BFGS: 214 15:54:59 -493.367352 1.210207 BFGS: 215 15:54:59 -493.429884 1.010153 BFGS: 216 15:54:59 -493.486831 0.849170 BFGS: 217 15:54:59 -493.539723 0.714752 BFGS: 218 15:55:00 -493.588504 0.596914 BFGS: 219 15:55:00 -493.632820 0.491727 BFGS: 220 15:55:00 -493.672150 0.395629 BFGS: 221 15:55:00 -493.705964 0.306818 BFGS: 222 15:55:01 -493.733718 0.234757 BFGS: 223 15:55:01 -493.754884 0.176782 BFGS: 224 15:55:01 -493.769081 0.113324 BFGS: 225 15:55:01 -493.776075 0.034597 BFGS: 226 15:55:01 -493.776579 0.010666 BFGS: 227 15:55:01 -493.776588 0.006635 BFGS: 228 15:55:01 -493.776594 0.002224 BFGS: 229 15:55:01 -493.776594 0.001440 BFGS: 230 15:55:01 -493.776594 0.000473 BFGS: 231 15:55:01 -493.776594 0.000032 BFGS: 232 15:55:01 -493.776594 0.000003 BFGS: 233 15:55:01 -493.776594 0.000002 BFGS: 234 15:55:01 -493.776594 0.000001 BFGS: 235 15:55:02 -493.776594 0.000001 BFGS: 236 15:55:02 -493.776594 0.000000 BFGS: 237 15:55:02 -493.776594 0.000000 BFGS: 238 15:55:02 -493.776594 0.000000 BFGS: 239 15:55:02 -493.776594 0.000000 BFGS: 240 15:55:02 -493.776594 0.000000 BFGS: 241 15:55:02 -493.776594 0.000000 BFGS: 242 15:55:02 -493.776594 0.000000 BFGS: 243 15:55:02 -493.776594 0.000000 Minimization converged after 243 steps. Maximum force component: 7.104213350159317e-09 eV/Angstrom Maximum stress component: 2.637674043265203e-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([[4.203177246982031, 2.1420337657836655e-16, -2.8089038636055413e-15], [-2.1015886234910153, 3.6400582724951454, -3.9510749309098166e-15], [-6.631496722408231e-15, -1.2878823565376164e-14, 12.530050269719947]]) forces = [[-2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 1.59660439e-24 -2.71832617e-09 -3.16600364e-09] [ 2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-1.37930522e-24 2.71832617e-09 3.16600364e-09] [-2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 1.16200605e-24 -2.71832617e-09 -3.16600364e-09] [ 2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-1.59660439e-24 2.71832617e-09 3.16600364e-09] [-2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 1.17251007e-24 -2.71832617e-09 -3.16600364e-09] [ 2.35413952e-09 1.35916309e-09 -3.16600364e-09] [ 2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-2.35413952e-09 -1.35916309e-09 3.16600364e-09] [-1.16200605e-24 2.71832617e-09 3.16600364e-09] [ 6.15242924e-09 -3.55210668e-09 1.97188530e-09] [-7.16062662e-25 7.10421335e-09 1.97188530e-09] [-6.15242924e-09 -3.55210668e-09 1.97188530e-09] [-6.15242924e-09 3.55210668e-09 -1.97188530e-09] [ 6.15242924e-09 3.55210668e-09 -1.97188530e-09] [-9.38298563e-25 -7.10421335e-09 -1.97188530e-09] [ 6.15242924e-09 -3.55210668e-09 1.97188530e-09] [ 9.80314633e-25 7.10421335e-09 1.97188530e-09] [-6.15242924e-09 -3.55210668e-09 1.97188530e-09] [-6.15242924e-09 3.55210668e-09 -1.97188530e-09] [ 6.15242924e-09 3.55210668e-09 -1.97188530e-09] [ 7.16062662e-25 -7.10421335e-09 -1.97188530e-09] [ 6.15242924e-09 -3.55210668e-09 1.97188530e-09] [-7.58078732e-25 7.10421335e-09 1.97188530e-09] [-6.15242924e-09 -3.55210668e-09 1.97188530e-09] [-6.15242924e-09 3.55210668e-09 -1.97188530e-09] [ 6.15242924e-09 3.55210668e-09 -1.97188530e-09] [-1.11117951e-25 -7.10421335e-09 -1.97188530e-09]] stress = [-2.63767404e-10 -2.63767404e-10 2.38937772e-10 8.04338065e-26 2.00793502e-26 -3.49731733e-25] energy per atom = -13.716016507937288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0