element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 16:12:07 -307.177856 12.954634 BFGS: 1 16:12:07 -313.792366 12.063902 BFGS: 2 16:12:07 -317.030778 11.942329 BFGS: 3 16:12:07 -319.398137 11.819997 BFGS: 4 16:12:07 -321.439276 11.761274 BFGS: 5 16:12:07 -323.338901 11.787727 BFGS: 6 16:12:07 -325.130620 11.798405 BFGS: 7 16:12:08 -326.857531 11.847044 BFGS: 8 16:12:08 -328.532059 11.883786 BFGS: 9 16:12:08 -330.166130 11.928274 BFGS: 10 16:12:09 -331.767528 11.971655 BFGS: 11 16:12:09 -333.340846 12.011060 BFGS: 12 16:12:09 -334.891499 12.051419 BFGS: 13 16:12:09 -336.419846 12.087177 BFGS: 14 16:12:10 -337.929157 12.120340 BFGS: 15 16:12:10 -339.418727 12.154366 BFGS: 16 16:12:10 -340.889412 12.185451 BFGS: 17 16:12:10 -342.341068 12.202732 BFGS: 18 16:12:10 -343.777306 12.217657 BFGS: 19 16:12:11 -345.196795 12.225255 BFGS: 20 16:12:11 -346.601777 12.236589 BFGS: 21 16:12:11 -347.990273 12.234291 BFGS: 22 16:12:11 -349.362396 12.227916 BFGS: 23 16:12:12 -350.718151 12.213509 BFGS: 24 16:12:12 -352.058236 12.197392 BFGS: 25 16:12:12 -353.381906 12.171479 BFGS: 26 16:12:12 -354.690177 12.146694 BFGS: 27 16:12:12 -355.982626 12.108781 BFGS: 28 16:12:13 -357.260684 12.079936 BFGS: 29 16:12:13 -358.522243 12.027662 BFGS: 30 16:12:13 -359.768168 11.984602 BFGS: 31 16:12:13 -360.998253 11.922607 BFGS: 32 16:12:14 -362.212436 11.867164 BFGS: 33 16:12:14 -363.411746 11.801763 BFGS: 34 16:12:14 -364.594713 11.728791 BFGS: 35 16:12:14 -365.763115 11.650086 BFGS: 36 16:12:14 -366.916739 11.564571 BFGS: 37 16:12:14 -368.056409 11.471349 BFGS: 38 16:12:14 -369.182913 11.375184 BFGS: 39 16:12:15 -370.297604 11.270058 BFGS: 40 16:12:15 -371.401622 11.162900 BFGS: 41 16:12:15 -372.496022 11.055065 BFGS: 42 16:12:15 -373.583122 10.932907 BFGS: 43 16:12:16 -374.667015 10.805091 BFGS: 44 16:12:16 -375.750004 10.672257 BFGS: 45 16:12:16 -376.833534 10.538916 BFGS: 46 16:12:16 -377.921049 10.396852 BFGS: 47 16:12:17 -379.014604 10.250657 BFGS: 48 16:12:17 -380.115695 10.101301 BFGS: 49 16:12:17 -381.170087 9.934949 BFGS: 50 16:12:17 -382.094155 9.753018 BFGS: 51 16:12:18 -382.950384 9.533268 BFGS: 52 16:12:18 -383.780351 9.332181 BFGS: 53 16:12:18 -384.587316 9.091678 BFGS: 54 16:12:18 -385.376084 8.883770 BFGS: 55 16:12:18 -386.143864 8.630484 BFGS: 56 16:12:18 -386.898733 8.402244 BFGS: 57 16:12:19 -387.636738 8.146503 BFGS: 58 16:12:19 -388.362092 7.901624 BFGS: 59 16:12:19 -389.075323 7.637543 BFGS: 60 16:12:20 -389.779964 7.375502 BFGS: 61 16:12:20 -390.476695 7.115003 BFGS: 62 16:12:20 -391.175067 6.841543 BFGS: 63 16:12:20 -391.884806 6.601476 BFGS: 64 16:12:21 -392.666925 6.341266 BFGS: 65 16:12:21 -393.435681 6.092282 BFGS: 66 16:12:21 -394.186739 5.961494 BFGS: 67 16:12:22 -394.922474 6.060532 BFGS: 68 16:12:22 -395.646435 6.181234 BFGS: 69 16:12:22 -396.362338 6.326846 BFGS: 70 16:12:22 -397.078023 6.470101 BFGS: 71 16:12:23 -397.795531 6.604273 BFGS: 72 16:12:23 -398.508371 6.741740 BFGS: 73 16:12:23 -399.213021 6.879363 BFGS: 74 16:12:24 -399.907683 7.017313 BFGS: 75 16:12:24 -400.595797 7.155071 BFGS: 76 16:12:24 -401.270174 7.295554 BFGS: 77 16:12:25 -401.933206 7.544167 BFGS: 78 16:12:25 -402.593613 8.345644 BFGS: 79 16:12:25 -403.234430 9.193642 BFGS: 80 16:12:25 -404.003553 9.827283 BFGS: 81 16:12:25 -404.724757 10.495095 BFGS: 82 16:12:25 -405.422689 11.234902 BFGS: 83 16:12:26 -406.128963 11.965031 BFGS: 84 16:12:26 -406.831865 12.677865 BFGS: 85 16:12:26 -407.535886 13.389350 BFGS: 86 16:12:27 -408.240584 14.082428 BFGS: 87 16:12:27 -408.945790 14.752748 BFGS: 88 16:12:27 -409.655087 15.407941 BFGS: 89 16:12:27 -410.368076 16.042380 BFGS: 90 16:12:28 -411.089927 16.654305 BFGS: 91 16:12:28 -411.818348 17.235810 BFGS: 92 16:12:28 -412.563422 17.805524 BFGS: 93 16:12:29 -413.318752 18.338604 BFGS: 94 16:12:29 -414.096780 18.863566 BFGS: 95 16:12:29 -414.896518 19.354272 BFGS: 96 16:12:30 -415.728785 19.832426 BFGS: 97 16:12:30 -416.590838 20.278573 BFGS: 98 16:12:30 -417.486683 20.701571 BFGS: 99 16:12:31 -418.403360 21.081773 BFGS: 100 16:12:31 -419.328905 21.431106 BFGS: 101 16:12:31 -420.252055 21.749506 BFGS: 102 16:12:32 -421.168014 22.042792 BFGS: 103 16:12:32 -422.072645 22.314269 BFGS: 104 16:12:32 -422.964025 22.560599 BFGS: 105 16:12:33 -423.837139 22.782584 BFGS: 106 16:12:33 -424.690392 22.975817 BFGS: 107 16:12:33 -425.517004 23.144575 BFGS: 108 16:12:34 -426.317762 23.278711 BFGS: 109 16:12:34 -427.083380 23.396524 BFGS: 110 16:12:34 -427.818581 23.471243 BFGS: 111 16:12:35 -428.513188 23.529623 BFGS: 112 16:12:35 -429.175999 23.552896 BFGS: 113 16:12:35 -429.802299 23.557808 BFGS: 114 16:12:35 -430.404840 23.539760 BFGS: 115 16:12:36 -430.989220 23.499161 BFGS: 116 16:12:36 -431.571012 23.437751 BFGS: 117 16:12:36 -432.148554 23.354444 BFGS: 118 16:12:37 -432.735984 23.241447 BFGS: 119 16:12:37 -433.322142 23.120103 BFGS: 120 16:12:37 -433.920628 22.946875 BFGS: 121 16:12:37 -434.518652 22.787259 BFGS: 122 16:12:38 -435.136619 22.561788 BFGS: 123 16:12:38 -435.757681 22.355065 BFGS: 124 16:12:38 -436.398516 22.075241 BFGS: 125 16:12:38 -437.041674 21.815040 BFGS: 126 16:12:39 -437.695952 21.488854 BFGS: 127 16:12:39 -438.347908 21.205068 BFGS: 128 16:12:39 -439.005200 20.920918 BFGS: 129 16:12:39 -439.658571 20.599103 BFGS: 130 16:12:40 -440.309518 20.259611 BFGS: 131 16:12:40 -440.951019 19.896388 BFGS: 132 16:12:40 -441.583695 19.513070 BFGS: 133 16:12:41 -442.197695 19.106434 BFGS: 134 16:12:41 -442.794064 18.691193 BFGS: 135 16:12:41 -443.358645 18.250191 BFGS: 136 16:12:41 -443.894991 17.807492 BFGS: 137 16:12:42 -444.404230 17.482722 BFGS: 138 16:12:42 -444.906217 17.162585 BFGS: 139 16:12:42 -445.410006 16.876861 BFGS: 140 16:12:42 -445.926573 16.592447 BFGS: 141 16:12:42 -446.451584 16.310506 BFGS: 142 16:12:43 -446.916479 15.985807 BFGS: 143 16:12:43 -447.642933 15.749692 BFGS: 144 16:12:43 -448.361147 15.485476 BFGS: 145 16:12:44 -449.263208 15.245247 BFGS: 146 16:12:44 -450.092086 14.802825 BFGS: 147 16:12:44 -450.851817 14.486953 BFGS: 148 16:12:44 -451.600860 14.089226 BFGS: 149 16:12:45 -452.392172 13.368974 BFGS: 150 16:12:45 -453.177211 13.287431 BFGS: 151 16:12:45 -453.968794 13.250957 BFGS: 152 16:12:45 -454.773321 13.536015 BFGS: 153 16:12:46 -455.595885 14.234218 BFGS: 154 16:12:46 -456.415406 14.962803 BFGS: 155 16:12:46 -457.270964 15.745211 BFGS: 156 16:12:47 -458.092104 16.563806 BFGS: 157 16:12:47 -458.929111 17.411053 BFGS: 158 16:12:47 -459.654586 18.260815 BFGS: 159 16:12:48 -460.433212 19.095895 BFGS: 160 16:12:48 -460.979907 19.908509 BFGS: 161 16:12:49 -461.748118 20.722737 BFGS: 162 16:12:49 -462.219736 21.497381 BFGS: 163 16:12:49 -462.842954 22.319338 BFGS: 164 16:12:49 -463.327397 23.065241 BFGS: 165 16:12:50 -463.935975 23.896436 BFGS: 166 16:12:50 -464.443002 24.640014 BFGS: 167 16:12:50 -465.177769 25.525726 BFGS: 168 16:12:50 -465.682405 26.232539 BFGS: 169 16:12:51 -466.628910 27.073867 BFGS: 170 16:12:51 -467.209208 27.727788 BFGS: 171 16:12:51 -468.268106 28.291333 BFGS: 172 16:12:51 -469.163941 28.749610 BFGS: 173 16:12:51 -470.597251 28.916815 BFGS: 174 16:12:51 -471.916590 29.027067 BFGS: 175 16:12:52 -473.443686 28.773783 BFGS: 176 16:12:52 -474.897459 28.527087 BFGS: 177 16:12:52 -476.421574 28.002573 BFGS: 178 16:12:52 -477.900209 27.498189 BFGS: 179 16:12:52 -479.469815 26.761713 BFGS: 180 16:12:52 -481.003423 26.053563 BFGS: 181 16:12:53 -482.659049 25.110759 BFGS: 182 16:12:53 -484.282452 24.196206 BFGS: 183 16:12:53 -486.071735 23.843231 BFGS: 184 16:12:53 -487.829089 23.491124 BFGS: 185 16:12:53 -489.846323 23.293179 BFGS: 186 16:12:53 -491.809278 22.793324 BFGS: 187 16:12:53 -494.190967 22.450866 BFGS: 188 16:12:53 -496.331483 24.128768 BFGS: 189 16:12:54 -499.034389 28.328866 BFGS: 190 16:12:54 -500.510692 27.892627 BFGS: 191 16:12:54 -502.157028 29.221394 BFGS: 192 16:12:54 -503.142582 24.531253 BFGS: 193 16:12:54 -504.239003 20.162454 BFGS: 194 16:12:54 -505.130284 16.425712 BFGS: 195 16:12:54 -505.928765 15.042863 BFGS: 196 16:12:54 -506.720753 16.160401 BFGS: 197 16:12:55 -507.492767 16.984009 BFGS: 198 16:12:55 -508.265563 17.564550 BFGS: 199 16:12:55 -509.033283 17.960654 BFGS: 200 16:12:55 -509.796592 18.187291 BFGS: 201 16:12:55 -510.547946 18.268182 BFGS: 202 16:12:55 -511.282530 18.206132 BFGS: 203 16:12:55 -511.992755 18.012882 BFGS: 204 16:12:55 -512.672151 17.698629 BFGS: 205 16:12:55 -513.314487 17.283051 BFGS: 206 16:12:55 -513.917048 16.784665 BFGS: 207 16:12:55 -514.476707 16.222763 BFGS: 208 16:12:55 -514.994869 15.609103 BFGS: 209 16:12:55 -515.470753 14.978664 BFGS: 210 16:12:56 -515.906630 14.344519 BFGS: 211 16:12:56 -516.304694 13.720465 BFGS: 212 16:12:56 -516.667064 13.114854 BFGS: 213 16:12:56 -516.995758 12.538849 BFGS: 214 16:12:56 -517.293063 12.510291 BFGS: 215 16:12:56 -517.560556 12.884185 BFGS: 216 16:12:56 -517.800649 13.220285 BFGS: 217 16:12:56 -518.015601 13.520903 BFGS: 218 16:12:57 -518.208216 13.806241 BFGS: 219 16:12:57 -518.380225 14.084834 BFGS: 220 16:12:57 -518.534899 14.365115 BFGS: 221 16:12:57 -518.675169 14.656060 BFGS: 222 16:12:57 -518.803740 14.962560 BFGS: 223 16:12:57 -518.923395 15.282205 BFGS: 224 16:12:57 -519.035993 15.626887 BFGS: 225 16:12:58 -519.143681 15.996066 BFGS: 226 16:12:58 -519.247791 16.376689 BFGS: 227 16:12:58 -519.349668 16.775265 BFGS: 228 16:12:58 -519.449931 17.187502 BFGS: 229 16:12:58 -519.549195 17.600664 BFGS: 230 16:12:58 -519.647886 18.019599 BFGS: 231 16:12:58 -519.745936 18.430570 BFGS: 232 16:12:58 -519.843730 18.834170 BFGS: 233 16:12:58 -519.941273 19.227877 BFGS: 234 16:12:59 -520.038518 19.611252 BFGS: 235 16:12:59 -520.135547 19.975742 BFGS: 236 16:12:59 -520.232354 20.323847 BFGS: 237 16:12:59 -520.328981 20.650662 BFGS: 238 16:12:59 -520.425513 20.954964 BFGS: 239 16:12:59 -520.522305 21.239774 BFGS: 240 16:12:59 -520.618653 21.499929 BFGS: 241 16:12:59 -520.715285 21.729958 BFGS: 242 16:13:00 -520.812341 21.935549 BFGS: 243 16:13:00 -520.910511 22.113664 BFGS: 244 16:13:00 -521.008564 22.274334 BFGS: 245 16:13:00 -521.107629 22.402188 BFGS: 246 16:13:00 -521.207910 22.502411 BFGS: 247 16:13:00 -521.309864 22.575358 BFGS: 248 16:13:00 -521.412856 22.629840 BFGS: 249 16:13:01 -521.517786 22.651652 BFGS: 250 16:13:01 -521.624186 22.651024 BFGS: 251 16:13:01 -521.732941 22.629415 BFGS: 252 16:13:01 -521.843772 22.580333 BFGS: 253 16:13:01 -521.957355 22.507917 BFGS: 254 16:13:01 -522.074159 22.413891 BFGS: 255 16:13:01 -522.194341 22.297223 BFGS: 256 16:13:01 -522.318498 22.162830 BFGS: 257 16:13:02 -522.447692 22.003824 BFGS: 258 16:13:02 -522.582781 21.820691 BFGS: 259 16:13:02 -522.725878 21.618684 BFGS: 260 16:13:02 -522.877459 21.396895 BFGS: 261 16:13:03 -523.042806 21.144909 BFGS: 262 16:13:03 -523.226999 20.858518 BFGS: 263 16:13:03 -523.441281 20.520159 BFGS: 264 16:13:03 -523.711416 20.573234 BFGS: 265 16:13:03 -524.024307 21.322253 BFGS: 266 16:13:03 -524.245810 21.781130 BFGS: 267 16:13:03 -524.373358 21.971825 BFGS: 268 16:13:03 -524.483119 22.099265 BFGS: 269 16:13:03 -524.582884 22.210162 BFGS: 270 16:13:04 -524.675105 22.326124 BFGS: 271 16:13:04 -524.760999 22.439530 BFGS: 272 16:13:04 -524.841881 22.575175 BFGS: 273 16:13:04 -524.919191 22.719808 BFGS: 274 16:13:04 -524.995005 22.882151 BFGS: 275 16:13:04 -525.070364 23.044914 BFGS: 276 16:13:04 -525.148667 23.226712 BFGS: 277 16:13:04 -525.232714 23.414557 BFGS: 278 16:13:04 -525.326927 23.615274 BFGS: 279 16:13:05 -525.437476 23.828513 BFGS: 280 16:13:05 -525.575943 24.068581 BFGS: 281 16:13:05 -525.771266 24.420277 BFGS: 282 16:13:05 -525.935885 24.757683 BFGS: 283 16:13:05 -526.084713 25.095784 BFGS: 284 16:13:05 -526.183707 25.295711 BFGS: 285 16:13:05 -526.272174 25.440611 BFGS: 286 16:13:06 -526.358380 25.574193 BFGS: 287 16:13:06 -526.447393 25.685432 BFGS: 288 16:13:06 -526.542762 25.790690 BFGS: 289 16:13:06 -526.649675 25.877481 BFGS: 290 16:13:06 -526.772277 25.955308 BFGS: 291 16:13:07 -526.915663 26.018399 BFGS: 292 16:13:07 -527.083900 26.060311 BFGS: 293 16:13:07 -527.282002 26.084772 BFGS: 294 16:13:07 -527.514559 26.085016 BFGS: 295 16:13:07 -527.787997 26.064363 BFGS: 296 16:13:08 -528.105194 26.009469 BFGS: 297 16:13:08 -528.472365 25.924694 BFGS: 298 16:13:08 -528.895247 25.801588 BFGS: 299 16:13:08 -529.382230 25.633620 BFGS: 300 16:13:08 -529.938108 25.416780 BFGS: 301 16:13:08 -530.573922 25.130296 BFGS: 302 16:13:08 -531.296691 24.763595 BFGS: 303 16:13:09 -532.130299 24.277602 BFGS: 304 16:13:09 -533.088469 23.604456 BFGS: 305 16:13:09 -534.257744 22.598128 BFGS: 306 16:13:09 -535.801525 20.698417 BFGS: 307 16:13:09 -537.238188 17.812110 BFGS: 308 16:13:09 -538.008540 16.310952 BFGS: 309 16:13:10 -538.739250 15.076446 BFGS: 310 16:13:10 -539.474274 14.085305 BFGS: 311 16:13:10 -540.255956 13.184679 BFGS: 312 16:13:10 -541.096391 12.389843 BFGS: 313 16:13:11 -542.027267 11.634788 BFGS: 314 16:13:11 -543.065681 10.947230 BFGS: 315 16:13:11 -544.257630 10.876197 BFGS: 316 16:13:11 -545.616074 10.881283 BFGS: 317 16:13:12 -546.750342 10.820608 BFGS: 318 16:13:12 -547.737909 10.706479 BFGS: 319 16:13:12 -548.627715 10.566175 BFGS: 320 16:13:12 -549.447416 10.392854 BFGS: 321 16:13:13 -550.218324 10.209214 BFGS: 322 16:13:13 -550.952168 10.009717 BFGS: 323 16:13:13 -551.657574 9.810947 BFGS: 324 16:13:13 -552.340262 9.598377 BFGS: 325 16:13:14 -553.004697 9.477837 BFGS: 326 16:13:14 -553.653969 9.495923 BFGS: 327 16:13:14 -554.289916 9.491765 BFGS: 328 16:13:14 -554.914776 9.500293 BFGS: 329 16:13:15 -555.528294 9.478885 BFGS: 330 16:13:15 -556.132629 9.476454 BFGS: 331 16:13:15 -556.727026 9.444850 BFGS: 332 16:13:15 -557.314658 9.422749 BFGS: 333 16:13:15 -557.892233 9.375800 BFGS: 334 16:13:15 -558.464248 9.338441 BFGS: 335 16:13:15 -559.026053 9.273707 BFGS: 336 16:13:15 -559.581818 9.218384 BFGS: 337 16:13:15 -560.128000 9.139424 BFGS: 338 16:13:15 -560.666728 9.069221 BFGS: 339 16:13:16 -561.197277 8.979994 BFGS: 340 16:13:16 -561.722166 8.892311 BFGS: 341 16:13:16 -562.237615 8.785831 BFGS: 342 16:13:16 -562.746407 8.684770 BFGS: 343 16:13:16 -563.247105 8.567175 BFGS: 344 16:13:17 -563.739881 8.453172 BFGS: 345 16:13:17 -564.225770 8.323794 BFGS: 346 16:13:17 -564.703059 8.199199 BFGS: 347 16:13:17 -565.173836 8.060997 BFGS: 348 16:13:18 -565.637783 7.928945 BFGS: 349 16:13:18 -566.093150 7.806305 BFGS: 350 16:13:18 -566.545666 7.653001 BFGS: 351 16:13:18 -566.988894 7.512795 BFGS: 352 16:13:18 -567.427212 7.356124 BFGS: 353 16:13:19 -567.857307 7.214335 BFGS: 354 16:13:19 -568.284072 7.057248 BFGS: 355 16:13:19 -568.703574 6.913768 BFGS: 356 16:13:19 -569.120883 6.755564 BFGS: 357 16:13:20 -569.530880 6.615333 BFGS: 358 16:13:20 -569.939097 6.466194 BFGS: 359 16:13:20 -570.341840 6.322249 BFGS: 360 16:13:20 -570.742969 6.183566 BFGS: 361 16:13:20 -571.139990 6.051596 BFGS: 362 16:13:20 -571.537084 5.918258 BFGS: 363 16:13:20 -571.931172 5.799069 BFGS: 364 16:13:20 -572.325585 5.679649 BFGS: 365 16:13:21 -572.718360 5.576932 BFGS: 366 16:13:21 -573.112940 5.473415 BFGS: 367 16:13:21 -573.506634 5.394642 BFGS: 368 16:13:21 -573.903621 5.313908 BFGS: 369 16:13:21 -574.300469 5.265575 BFGS: 370 16:13:21 -574.701205 5.218592 BFGS: 371 16:13:21 -575.106143 5.199491 BFGS: 372 16:13:21 -575.516675 5.172296 BFGS: 373 16:13:22 -575.933462 5.187284 BFGS: 374 16:13:22 -576.357512 5.175012 BFGS: 375 16:13:22 -576.788509 5.226247 BFGS: 376 16:13:22 -577.230794 5.216084 BFGS: 377 16:13:22 -577.678718 5.330028 BFGS: 378 16:13:22 -578.144955 5.226473 BFGS: 379 16:13:22 -578.610046 4.546669 BFGS: 380 16:13:23 -579.112030 4.731829 BFGS: 381 16:13:23 -579.587307 4.841729 BFGS: 382 16:13:23 -580.018453 5.017526 BFGS: 383 16:13:23 -580.562430 5.180587 BFGS: 384 16:13:23 -581.099660 5.341384 BFGS: 385 16:13:23 -581.666432 5.508628 BFGS: 386 16:13:23 -582.241013 5.669102 BFGS: 387 16:13:23 -582.841566 5.829632 BFGS: 388 16:13:23 -583.452179 5.991654 BFGS: 389 16:13:23 -584.087699 6.146603 BFGS: 390 16:13:24 -584.733172 6.314862 BFGS: 391 16:13:24 -585.402403 6.472074 BFGS: 392 16:13:24 -586.072849 6.654887 BFGS: 393 16:13:24 -586.779302 6.803943 BFGS: 394 16:13:25 -587.480103 6.949198 BFGS: 395 16:13:25 -588.175489 7.096426 BFGS: 396 16:13:25 -588.863675 7.238346 BFGS: 397 16:13:25 -589.539545 7.375286 BFGS: 398 16:13:25 -590.198037 7.503765 BFGS: 399 16:13:25 -590.833745 7.674177 BFGS: 400 16:13:25 -591.442744 7.950433 BFGS: 401 16:13:25 -592.017759 8.234943 BFGS: 402 16:13:26 -592.558459 8.518900 BFGS: 403 16:13:26 -593.062517 8.804390 BFGS: 404 16:13:26 -593.530989 9.084716 BFGS: 405 16:13:26 -593.965406 9.358417 BFGS: 406 16:13:26 -594.369664 9.619267 BFGS: 407 16:13:26 -594.746360 9.864889 BFGS: 408 16:13:26 -595.098054 10.095352 BFGS: 409 16:13:26 -595.428851 10.302614 BFGS: 410 16:13:26 -595.739575 10.483277 BFGS: 411 16:13:26 -596.031645 10.643448 BFGS: 412 16:13:26 -596.305983 10.764317 BFGS: 413 16:13:26 -596.561769 10.840973 BFGS: 414 16:13:26 -596.790997 10.858884 BFGS: 415 16:13:26 -596.993921 10.813939 BFGS: 416 16:13:27 -597.171223 10.685664 BFGS: 417 16:13:27 -597.324659 10.454695 BFGS: 418 16:13:27 -597.455597 10.840544 BFGS: 419 16:13:27 -597.570825 11.484865 BFGS: 420 16:13:27 -597.661341 12.094248 BFGS: 421 16:13:27 -597.751683 12.657301 BFGS: 422 16:13:27 -597.834368 12.993437 BFGS: 423 16:13:27 -597.885628 12.884601 BFGS: 424 16:13:28 -597.923483 12.466282 BFGS: 425 16:13:28 -597.952697 11.923810 BFGS: 426 16:13:28 -597.978883 11.346331 BFGS: 427 16:13:28 -597.999121 11.021172 BFGS: 428 16:13:28 -598.017260 10.932653 BFGS: 429 16:13:28 -598.035136 11.055343 BFGS: 430 16:13:29 -598.055778 11.391733 BFGS: 431 16:13:29 -598.075530 11.912093 BFGS: 432 16:13:29 -598.088572 12.325876 BFGS: 433 16:13:29 -598.097640 12.599378 BFGS: 434 16:13:30 -598.104221 12.626226 BFGS: 435 16:13:30 -598.109921 12.532236 BFGS: 436 16:13:30 -598.114557 12.310095 BFGS: 437 16:13:30 -598.118674 12.075852 BFGS: 438 16:13:30 -598.121839 11.895718 BFGS: 439 16:13:31 -598.124129 11.806961 BFGS: 440 16:13:31 -598.125569 11.792791 BFGS: 441 16:13:31 -598.126648 11.807686 BFGS: 442 16:13:31 -598.127520 11.818363 BFGS: 443 16:13:31 -598.128182 11.812198 BFGS: 444 16:13:31 -598.128621 11.787717 BFGS: 445 16:13:32 -598.128874 11.757749 BFGS: 446 16:13:32 -598.129021 11.729809 BFGS: 447 16:13:32 -598.129135 11.697797 BFGS: 448 16:13:32 -598.129201 11.678699 BFGS: 449 16:13:33 -598.129245 11.667367 BFGS: 450 16:13:33 -598.129266 11.666803 BFGS: 451 16:13:33 -598.129277 11.670239 BFGS: 452 16:13:33 -598.129281 11.673777 BFGS: 453 16:13:33 -598.129284 11.679493 BFGS: 454 16:13:33 -598.129284 11.680465 BFGS: 455 16:13:34 -598.129285 11.683379 BFGS: 456 16:13:34 -598.129287 11.685597 BFGS: 457 16:13:34 -598.129291 11.690305 BFGS: 458 16:13:34 -598.129302 11.697183 BFGS: 459 16:13:34 -598.129332 11.708746 BFGS: 460 16:13:34 -598.129408 11.727196 BFGS: 461 16:13:34 -598.129610 11.757106 BFGS: 462 16:13:34 -598.130136 11.805157 BFGS: 463 16:13:35 -598.131516 11.882137 BFGS: 464 16:13:35 -598.135126 12.004511 BFGS: 465 16:13:35 -598.144584 12.197859 BFGS: 466 16:13:35 -598.169298 12.486022 BFGS: 467 16:13:35 -598.233171 12.920818 BFGS: 468 16:13:35 -598.368959 13.378011 BFGS: 469 16:13:35 -598.570363 13.673403 BFGS: 470 16:13:35 -598.836429 13.815385 BFGS: 471 16:13:35 -599.157235 13.840097 BFGS: 472 16:13:35 -599.511222 13.778601 BFGS: 473 16:13:36 -599.875036 13.670030 BFGS: 474 16:13:36 -600.228982 13.550811 BFGS: 475 16:13:36 -600.559247 13.446685 BFGS: 476 16:13:36 -600.874963 13.364814 BFGS: 477 16:13:36 -601.228238 13.304705 BFGS: 478 16:13:36 -601.639154 13.219575 BFGS: 479 16:13:37 -602.098709 13.106166 BFGS: 480 16:13:37 -602.603195 12.950020 BFGS: 481 16:13:37 -603.136719 12.749862 BFGS: 482 16:13:37 -603.684317 12.515173 BFGS: 483 16:13:38 -604.238126 12.255874 BFGS: 484 16:13:38 -604.789239 11.982763 BFGS: 485 16:13:38 -605.323336 11.686576 BFGS: 486 16:13:38 -605.832302 11.415096 BFGS: 487 16:13:39 -606.314085 11.168035 BFGS: 488 16:13:39 -606.756840 10.943920 BFGS: 489 16:13:39 -607.177560 10.777486 BFGS: 490 16:13:39 -607.636058 10.602862 BFGS: 491 16:13:39 -608.065407 10.432427 BFGS: 492 16:13:39 -608.476081 10.233661 BFGS: 493 16:13:40 -608.868261 10.073623 BFGS: 494 16:13:40 -609.248686 9.854129 BFGS: 495 16:13:40 -609.612027 9.692711 BFGS: 496 16:13:40 -609.964412 9.475668 BFGS: 497 16:13:41 -610.301998 9.278975 BFGS: 498 16:13:41 -610.629188 9.055748 BFGS: 499 16:13:41 -610.944069 8.829403 BFGS: 500 16:13:41 -611.248019 8.591887 BFGS: 501 16:13:41 -611.541067 8.329310 BFGS: 502 16:13:41 -611.821997 8.065565 BFGS: 503 16:13:42 -612.092043 7.778207 BFGS: 504 16:13:42 -612.350303 7.491532 BFGS: 505 16:13:42 -612.596871 7.175818 BFGS: 506 16:13:42 -612.830089 6.857603 BFGS: 507 16:13:42 -613.052255 6.510202 BFGS: 508 16:13:43 -613.260455 6.164484 BFGS: 509 16:13:43 -613.456755 5.790791 BFGS: 510 16:13:43 -613.638695 5.405204 BFGS: 511 16:13:43 -613.807309 4.998250 BFGS: 512 16:13:44 -613.961285 4.569437 BFGS: 513 16:13:44 -614.100502 4.123690 BFGS: 514 16:13:44 -614.224070 3.641939 BFGS: 515 16:13:44 -614.331413 3.139907 BFGS: 516 16:13:45 -614.421229 2.578603 BFGS: 517 16:13:45 -614.492401 1.973244 BFGS: 518 16:13:45 -614.542353 1.196187 BFGS: 519 16:13:45 -614.562774 0.757248 BFGS: 520 16:13:46 -614.580963 0.520616 BFGS: 521 16:13:46 -614.601963 0.295483 BFGS: 522 16:13:46 -614.611293 0.199966 BFGS: 523 16:13:46 -614.613083 0.090956 BFGS: 524 16:13:46 -614.613209 0.057737 BFGS: 525 16:13:47 -614.613266 0.022698 BFGS: 526 16:13:47 -614.613286 0.014848 BFGS: 527 16:13:47 -614.613295 0.007216 BFGS: 528 16:13:47 -614.613296 0.004885 BFGS: 529 16:13:48 -614.613296 0.002935 BFGS: 530 16:13:48 -614.613296 0.000286 BFGS: 531 16:13:48 -614.613296 0.000093 BFGS: 532 16:13:48 -614.613296 0.000073 BFGS: 533 16:13:49 -614.613296 0.000011 BFGS: 534 16:13:49 -614.613296 0.000008 BFGS: 535 16:13:49 -614.613296 0.000011 BFGS: 536 16:13:49 -614.613296 0.000009 BFGS: 537 16:13:49 -614.613296 0.000004 BFGS: 538 16:13:50 -614.613296 0.000001 BFGS: 539 16:13:50 -614.613296 0.000000 BFGS: 540 16:13:50 -614.613296 0.000000 BFGS: 541 16:13:50 -614.613296 0.000000 BFGS: 542 16:13:50 -614.613296 0.000000 Minimization converged after 542 steps. Maximum force component: 3.5260553002793367e-09 eV/Angstrom Maximum stress component: 3.7310698912819217e-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'] basis = [[8.57934376e-01 1.08202248e-01 2.83472813e-32] [1.42065624e-01 8.91797752e-01 5.02076266e-31] [6.42065624e-01 6.08202248e-01 5.00000000e-01] [3.57934376e-01 3.91797752e-01 5.00000000e-01] [5.13966841e-01 3.28871364e-01 0.00000000e+00] [4.86033159e-01 6.71128636e-01 3.17619903e-32] [9.86033159e-01 8.28871364e-01 5.00000000e-01] [1.39668407e-02 1.71128636e-01 5.00000000e-01] [6.40445437e-01 8.90942916e-01 0.00000000e+00] [3.59554563e-01 1.09057084e-01 1.53143129e-34] [8.59554563e-01 3.90942916e-01 5.00000000e-01] [1.40445437e-01 6.09057084e-01 5.00000000e-01] [2.49158968e-01 5.05776771e-01 8.14869465e-01] [7.50841032e-01 4.94223229e-01 8.14869465e-01] [2.50841032e-01 5.77677148e-03 6.85130535e-01] [7.49158968e-01 9.94223229e-01 6.85130535e-01] [7.50841032e-01 4.94223229e-01 1.85130535e-01] [2.49158968e-01 5.05776771e-01 1.85130535e-01] [7.49158968e-01 9.94223229e-01 3.14869465e-01] [2.50841032e-01 5.77677148e-03 3.14869465e-01] [9.41595480e-01 7.11370786e-01 8.13313538e-01] [5.84045202e-02 2.88629214e-01 8.13313538e-01] [5.58404520e-01 2.11370786e-01 6.86686462e-01] [4.41595480e-01 7.88629214e-01 6.86686462e-01] [5.84045202e-02 2.88629214e-01 1.86686462e-01] [9.41595480e-01 7.11370786e-01 1.86686462e-01] [4.41595480e-01 7.88629214e-01 3.13313538e-01] [5.58404520e-01 2.11370786e-01 3.13313538e-01]] cellpar = Cell([[3.175514614096767, 6.36083628971182e-36, 0.0], [-1.7430512090201285e-35, 6.9079977249966635, 0.0], [0.0, 0.0, 4.410718666124845]]) forces = [[ 4.09946263e-10 3.09533707e-09 0.00000000e+00] [-4.09946263e-10 -3.09533707e-09 0.00000000e+00] [-4.09946263e-10 3.09533707e-09 0.00000000e+00] [ 4.09946263e-10 -3.09533707e-09 0.00000000e+00] [ 2.09809557e-09 2.44246403e-09 0.00000000e+00] [-2.09809557e-09 -2.44246403e-09 0.00000000e+00] [-2.09809557e-09 2.44246403e-09 0.00000000e+00] [ 2.09809557e-09 -2.44246403e-09 0.00000000e+00] [-3.29289660e-09 -3.52605530e-09 0.00000000e+00] [ 3.29289660e-09 3.52605530e-09 0.00000000e+00] [ 3.29289660e-09 -3.52605530e-09 0.00000000e+00] [-3.29289660e-09 3.52605530e-09 0.00000000e+00] [-2.09518697e-09 1.50544236e-09 3.68750911e-10] [ 2.09518697e-09 -1.50544236e-09 3.68750911e-10] [ 2.09518697e-09 1.50544236e-09 -3.68750911e-10] [-2.09518697e-09 -1.50544236e-09 -3.68750911e-10] [ 2.09518697e-09 -1.50544236e-09 -3.68750911e-10] [-2.09518697e-09 1.50544236e-09 -3.68750911e-10] [-2.09518697e-09 -1.50544236e-09 3.68750911e-10] [ 2.09518697e-09 1.50544236e-09 3.68750911e-10] [ 8.76121276e-10 1.72617154e-10 2.95810686e-10] [-8.76121276e-10 -1.72617154e-10 2.95810686e-10] [-8.76121276e-10 1.72617154e-10 -2.95810686e-10] [ 8.76121276e-10 -1.72617154e-10 -2.95810686e-10] [-8.76121276e-10 -1.72617154e-10 -2.95810686e-10] [ 8.76121276e-10 1.72617154e-10 -2.95810686e-10] [ 8.76121276e-10 -1.72617154e-10 2.95810686e-10] [-8.76121276e-10 1.72617154e-10 2.95810686e-10]] stress = [ 3.73106989e-10 -3.33425832e-11 -3.62625322e-11 0.00000000e+00 0.00000000e+00 -5.75379142e-31] energy per atom = -21.95047486701235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0