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 15:46:59 -392.178767 12.1114 BFGS: 1 15:46:59 -400.886134 10.7193 BFGS: 2 15:46:59 -403.301364 10.5772 BFGS: 3 15:46:59 -404.884677 10.3181 BFGS: 4 15:46:59 -406.336551 10.2302 BFGS: 5 15:46:59 -407.754964 10.2063 BFGS: 6 15:46:59 -409.165227 10.2115 BFGS: 7 15:46:59 -410.574396 10.2264 BFGS: 8 15:46:59 -411.983497 10.2400 BFGS: 9 15:46:59 -413.392516 10.2509 BFGS: 10 15:46:59 -414.801306 10.2585 BFGS: 11 15:47:00 -416.209703 10.2712 BFGS: 12 15:47:00 -417.618119 10.2739 BFGS: 13 15:47:00 -419.027132 10.2662 BFGS: 14 15:47:00 -420.432651 10.2523 BFGS: 15 15:47:00 -421.834253 10.2366 BFGS: 16 15:47:00 -423.232633 10.2075 BFGS: 17 15:47:00 -424.625758 10.1715 BFGS: 18 15:47:00 -426.012797 10.1269 BFGS: 19 15:47:00 -427.393048 10.0746 BFGS: 20 15:47:01 -428.765933 10.0155 BFGS: 21 15:47:01 -430.131105 9.9469 BFGS: 22 15:47:01 -431.487526 9.8732 BFGS: 23 15:47:01 -432.836068 9.7880 BFGS: 24 15:47:01 -434.173710 9.6916 BFGS: 25 15:47:01 -435.500189 9.5880 BFGS: 26 15:47:01 -436.814792 9.4742 BFGS: 27 15:47:01 -438.117241 9.3527 BFGS: 28 15:47:01 -439.395180 9.2227 BFGS: 29 15:47:01 -440.629861 9.0884 BFGS: 30 15:47:01 -441.822386 8.9566 BFGS: 31 15:47:02 -442.973197 8.8130 BFGS: 32 15:47:02 -444.081838 8.7395 BFGS: 33 15:47:02 -445.148798 9.0907 BFGS: 34 15:47:02 -446.174920 9.4357 BFGS: 35 15:47:02 -447.161031 9.7742 BFGS: 36 15:47:02 -448.108190 10.1058 BFGS: 37 15:47:02 -449.017454 10.4304 BFGS: 38 15:47:02 -449.890069 10.7475 BFGS: 39 15:47:02 -450.727243 11.0570 BFGS: 40 15:47:02 -451.530481 11.3559 BFGS: 41 15:47:02 -452.302350 11.6493 BFGS: 42 15:47:02 -453.042756 11.9347 BFGS: 43 15:47:02 -453.753586 12.2152 BFGS: 44 15:47:02 -454.435053 12.4808 BFGS: 45 15:47:03 -455.089498 12.7365 BFGS: 46 15:47:03 -455.718206 12.9832 BFGS: 47 15:47:03 -456.323082 13.2184 BFGS: 48 15:47:03 -456.904473 13.4463 BFGS: 49 15:47:03 -457.465298 13.6571 BFGS: 50 15:47:03 -458.004543 13.8658 BFGS: 51 15:47:03 -458.526985 14.0482 BFGS: 52 15:47:03 -459.028997 14.2433 BFGS: 53 15:47:03 -459.519043 14.3941 BFGS: 54 15:47:03 -459.989548 14.5675 BFGS: 55 15:47:03 -460.449178 14.6989 BFGS: 56 15:47:03 -460.892938 14.8396 BFGS: 57 15:47:03 -461.325518 14.9533 BFGS: 58 15:47:03 -461.746300 15.0607 BFGS: 59 15:47:03 -462.156589 15.1507 BFGS: 60 15:47:04 -462.556791 15.2335 BFGS: 61 15:47:04 -462.947809 15.2977 BFGS: 62 15:47:04 -463.329853 15.3494 BFGS: 63 15:47:04 -463.703808 15.3851 BFGS: 64 15:47:04 -464.070072 15.4068 BFGS: 65 15:47:04 -464.429218 15.4131 BFGS: 66 15:47:04 -464.781660 15.4044 BFGS: 67 15:47:04 -465.128261 15.3766 BFGS: 68 15:47:04 -465.468778 15.3367 BFGS: 69 15:47:04 -465.803312 15.2830 BFGS: 70 15:47:04 -466.132771 15.2057 BFGS: 71 15:47:04 -466.456590 15.1211 BFGS: 72 15:47:04 -466.775591 15.0133 BFGS: 73 15:47:04 -467.089048 14.8948 BFGS: 74 15:47:04 -467.397660 14.7524 BFGS: 75 15:47:04 -467.700742 14.5986 BFGS: 76 15:47:05 -467.998761 14.4197 BFGS: 77 15:47:05 -468.290993 14.2293 BFGS: 78 15:47:05 -468.577713 14.0115 BFGS: 79 15:47:05 -468.858107 13.7827 BFGS: 80 15:47:05 -469.132277 13.5235 BFGS: 81 15:47:05 -469.399269 13.2544 BFGS: 82 15:47:05 -469.659020 12.9506 BFGS: 83 15:47:05 -469.910385 12.6390 BFGS: 84 15:47:05 -470.153145 12.2868 BFGS: 85 15:47:05 -470.385892 11.9304 BFGS: 86 15:47:05 -470.609035 11.5295 BFGS: 87 15:47:05 -470.819984 11.1238 BFGS: 88 15:47:05 -471.018217 10.6619 BFGS: 89 15:47:05 -471.201830 10.2072 BFGS: 90 15:47:05 -471.369991 9.6747 BFGS: 91 15:47:05 -471.520929 9.1851 BFGS: 92 15:47:05 -471.652906 8.5497 BFGS: 93 15:47:06 -471.762328 8.0290 BFGS: 94 15:47:06 -471.848825 7.2767 BFGS: 95 15:47:06 -471.908681 6.7110 BFGS: 96 15:47:06 -471.941660 6.0403 BFGS: 97 15:47:06 -471.951444 6.0010 BFGS: 98 15:47:06 -471.958495 5.9680 BFGS: 99 15:47:06 -471.968564 5.9539 BFGS: 100 15:47:06 -472.005757 5.8374 BFGS: 101 15:47:06 -472.091872 5.7471 BFGS: 102 15:47:06 -472.324004 5.3068 BFGS: 103 15:47:06 -472.675942 4.9553 BFGS: 104 15:47:06 -472.945924 4.6875 BFGS: 105 15:47:06 -473.197935 4.4905 BFGS: 106 15:47:06 -473.440823 4.3158 BFGS: 107 15:47:06 -473.678876 4.1721 BFGS: 108 15:47:06 -473.912924 4.0327 BFGS: 109 15:47:06 -474.143748 3.9003 BFGS: 110 15:47:07 -474.372275 3.7767 BFGS: 111 15:47:07 -474.598903 3.6594 BFGS: 112 15:47:07 -474.824154 3.5474 BFGS: 113 15:47:07 -475.049003 3.4417 BFGS: 114 15:47:07 -475.273189 3.3519 BFGS: 115 15:47:07 -475.495527 3.2484 BFGS: 116 15:47:07 -475.719111 3.1523 BFGS: 117 15:47:07 -475.942158 3.0754 BFGS: 118 15:47:07 -476.164674 2.9808 BFGS: 119 15:47:07 -476.388209 2.8891 BFGS: 120 15:47:07 -476.611347 2.7977 BFGS: 121 15:47:07 -476.834393 2.7078 BFGS: 122 15:47:07 -477.057292 2.6186 BFGS: 123 15:47:07 -477.280086 2.6386 BFGS: 124 15:47:07 -477.502770 2.7430 BFGS: 125 15:47:07 -477.725346 2.8448 BFGS: 126 15:47:07 -477.947801 2.9441 BFGS: 127 15:47:08 -478.170271 3.0387 BFGS: 128 15:47:08 -478.392547 3.1322 BFGS: 129 15:47:08 -478.615026 3.2248 BFGS: 130 15:47:08 -478.837085 3.3149 BFGS: 131 15:47:08 -479.058971 3.4029 BFGS: 132 15:47:08 -479.280542 3.4886 BFGS: 133 15:47:08 -479.501808 3.5723 BFGS: 134 15:47:08 -479.722717 3.6538 BFGS: 135 15:47:08 -479.943239 3.7333 BFGS: 136 15:47:08 -480.163792 3.8068 BFGS: 137 15:47:08 -480.383475 3.8821 BFGS: 138 15:47:08 -480.602776 3.9553 BFGS: 139 15:47:08 -480.821692 4.0268 BFGS: 140 15:47:09 -481.039933 4.0960 BFGS: 141 15:47:09 -481.257575 4.1633 BFGS: 142 15:47:09 -481.474524 4.2286 BFGS: 143 15:47:09 -481.690763 4.2918 BFGS: 144 15:47:09 -481.906238 4.3530 BFGS: 145 15:47:09 -482.120914 4.4122 BFGS: 146 15:47:09 -482.334747 4.4693 BFGS: 147 15:47:09 -482.547696 4.5243 BFGS: 148 15:47:09 -482.759721 4.5773 BFGS: 149 15:47:09 -482.970779 4.6283 BFGS: 150 15:47:09 -483.180831 4.6771 BFGS: 151 15:47:09 -483.389837 4.7239 BFGS: 152 15:47:09 -483.597756 4.7685 BFGS: 153 15:47:09 -483.804549 4.8111 BFGS: 154 15:47:09 -484.010178 4.8514 BFGS: 155 15:47:09 -484.214605 4.8896 BFGS: 156 15:47:09 -484.417792 4.9257 BFGS: 157 15:47:10 -484.619702 4.9595 BFGS: 158 15:47:10 -484.820299 4.9911 BFGS: 159 15:47:10 -485.019549 5.0204 BFGS: 160 15:47:10 -485.217417 5.0475 BFGS: 161 15:47:10 -485.413870 5.0723 BFGS: 162 15:47:10 -485.608875 5.0947 BFGS: 163 15:47:10 -485.802401 5.1147 BFGS: 164 15:47:10 -485.994417 5.1323 BFGS: 165 15:47:10 -486.184899 5.1524 BFGS: 166 15:47:10 -486.373803 5.1649 BFGS: 167 15:47:10 -486.561291 5.1751 BFGS: 168 15:47:10 -486.747131 5.1827 BFGS: 169 15:47:10 -486.931559 5.1925 BFGS: 170 15:47:10 -487.114210 5.1948 BFGS: 171 15:47:10 -487.295238 5.1945 BFGS: 172 15:47:10 -487.474590 5.1914 BFGS: 173 15:47:10 -487.652212 5.1856 BFGS: 174 15:47:11 -487.828107 5.1768 BFGS: 175 15:47:11 -488.002243 5.1652 BFGS: 176 15:47:11 -488.174617 5.1505 BFGS: 177 15:47:11 -488.345568 5.1300 BFGS: 178 15:47:11 -488.513897 5.1143 BFGS: 179 15:47:11 -488.681557 5.0899 BFGS: 180 15:47:11 -488.846560 5.0622 BFGS: 181 15:47:11 -489.010392 5.0315 BFGS: 182 15:47:11 -489.171890 4.9970 BFGS: 183 15:47:11 -489.331978 4.9591 BFGS: 184 15:47:11 -489.489914 4.9172 BFGS: 185 15:47:11 -489.646316 4.8714 BFGS: 186 15:47:11 -489.800678 4.8215 BFGS: 187 15:47:11 -489.953448 4.7672 BFGS: 188 15:47:11 -490.104256 4.7084 BFGS: 189 15:47:12 -490.254145 4.6543 BFGS: 190 15:47:12 -490.401762 4.5877 BFGS: 191 15:47:12 -490.547921 4.5151 BFGS: 192 15:47:12 -490.692071 4.4389 BFGS: 193 15:47:12 -490.835221 4.3735 BFGS: 194 15:47:12 -490.976758 4.2849 BFGS: 195 15:47:12 -491.117097 4.1988 BFGS: 196 15:47:12 -491.255954 4.0959 BFGS: 197 15:47:12 -491.393099 3.9848 BFGS: 198 15:47:12 -491.528822 3.8649 BFGS: 199 15:47:12 -491.663199 3.7351 BFGS: 200 15:47:12 -491.796390 3.5944 BFGS: 201 15:47:12 -491.929119 3.4505 BFGS: 202 15:47:12 -492.060568 3.2829 BFGS: 203 15:47:12 -492.191066 3.1868 BFGS: 204 15:47:12 -492.317783 3.1434 BFGS: 205 15:47:13 -492.437484 3.0900 BFGS: 206 15:47:13 -492.550282 3.0112 BFGS: 207 15:47:13 -492.658239 2.9254 BFGS: 208 15:47:13 -492.760674 2.7965 BFGS: 209 15:47:13 -492.860910 2.6712 BFGS: 210 15:47:13 -492.957214 2.4749 BFGS: 211 15:47:13 -493.057558 2.2687 BFGS: 212 15:47:13 -493.162714 1.9542 BFGS: 213 15:47:13 -493.292007 1.4976 BFGS: 214 15:47:13 -493.367352 1.2102 BFGS: 215 15:47:13 -493.429884 1.0102 BFGS: 216 15:47:13 -493.486831 0.8492 BFGS: 217 15:47:13 -493.539723 0.7148 BFGS: 218 15:47:13 -493.588504 0.5969 BFGS: 219 15:47:13 -493.632820 0.4917 BFGS: 220 15:47:13 -493.672150 0.3956 BFGS: 221 15:47:14 -493.705964 0.3068 BFGS: 222 15:47:14 -493.733718 0.2348 BFGS: 223 15:47:14 -493.754884 0.1768 BFGS: 224 15:47:14 -493.769081 0.1133 BFGS: 225 15:47:14 -493.776075 0.0346 BFGS: 226 15:47:14 -493.776579 0.0107 BFGS: 227 15:47:14 -493.776588 0.0066 BFGS: 228 15:47:14 -493.776594 0.0022 BFGS: 229 15:47:14 -493.776594 0.0014 BFGS: 230 15:47:14 -493.776594 0.0005 BFGS: 231 15:47:14 -493.776594 0.0000 BFGS: 232 15:47:14 -493.776594 0.0000 BFGS: 233 15:47:14 -493.776594 0.0000 BFGS: 234 15:47:14 -493.776594 0.0000 BFGS: 235 15:47:14 -493.776594 0.0000 BFGS: 236 15:47:14 -493.776594 0.0000 BFGS: 237 15:47:15 -493.776594 0.0000 BFGS: 238 15:47:15 -493.776594 0.0000 BFGS: 239 15:47:15 -493.776594 0.0000 BFGS: 240 15:47:15 -493.776594 0.0000 BFGS: 241 15:47:15 -493.776594 0.0000 BFGS: 242 15:47:15 -493.776594 0.0000 BFGS: 243 15:47:15 -493.776594 0.0000 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