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 09:46:36 -307.177856 12.954634 BFGS: 1 09:46:38 -313.792366 12.063902 BFGS: 2 09:46:38 -317.030778 11.942329 BFGS: 3 09:46:38 -319.398137 11.819997 BFGS: 4 09:46:38 -321.439276 11.761274 BFGS: 5 09:46:38 -323.338901 11.787727 BFGS: 6 09:46:38 -325.130620 11.798405 BFGS: 7 09:46:39 -326.857531 11.847044 BFGS: 8 09:46:39 -328.532059 11.883786 BFGS: 9 09:46:39 -330.166130 11.928274 BFGS: 10 09:46:39 -331.767528 11.971655 BFGS: 11 09:46:39 -333.340846 12.011060 BFGS: 12 09:46:40 -334.891499 12.051419 BFGS: 13 09:46:40 -336.419846 12.087177 BFGS: 14 09:46:40 -337.929157 12.120340 BFGS: 15 09:46:41 -339.418727 12.154366 BFGS: 16 09:46:42 -340.889412 12.185451 BFGS: 17 09:46:42 -342.341068 12.202732 BFGS: 18 09:46:42 -343.777306 12.217657 BFGS: 19 09:46:43 -345.196795 12.225255 BFGS: 20 09:46:43 -346.601777 12.236589 BFGS: 21 09:46:44 -347.990273 12.234291 BFGS: 22 09:46:44 -349.362396 12.227916 BFGS: 23 09:46:44 -350.718151 12.213509 BFGS: 24 09:46:45 -352.058236 12.197392 BFGS: 25 09:46:45 -353.381906 12.171479 BFGS: 26 09:46:45 -354.690177 12.146694 BFGS: 27 09:46:46 -355.982626 12.108781 BFGS: 28 09:46:46 -357.260684 12.079936 BFGS: 29 09:46:47 -358.522243 12.027662 BFGS: 30 09:46:47 -359.768168 11.984602 BFGS: 31 09:46:48 -360.998253 11.922607 BFGS: 32 09:46:48 -362.212436 11.867164 BFGS: 33 09:46:49 -363.411746 11.801763 BFGS: 34 09:46:49 -364.594713 11.728791 BFGS: 35 09:46:50 -365.763115 11.650086 BFGS: 36 09:46:50 -366.916739 11.564571 BFGS: 37 09:46:50 -368.056409 11.471349 BFGS: 38 09:46:51 -369.182913 11.375184 BFGS: 39 09:46:51 -370.297604 11.270058 BFGS: 40 09:46:52 -371.401622 11.162900 BFGS: 41 09:46:52 -372.496022 11.055065 BFGS: 42 09:46:52 -373.583122 10.932907 BFGS: 43 09:46:53 -374.667015 10.805091 BFGS: 44 09:46:53 -375.750004 10.672257 BFGS: 45 09:46:53 -376.833534 10.538916 BFGS: 46 09:46:53 -377.921049 10.396852 BFGS: 47 09:46:53 -379.014604 10.250657 BFGS: 48 09:46:54 -380.115695 10.101301 BFGS: 49 09:46:54 -381.170087 9.934949 BFGS: 50 09:46:54 -382.094155 9.753018 BFGS: 51 09:46:55 -382.950384 9.533268 BFGS: 52 09:46:55 -383.780351 9.332181 BFGS: 53 09:46:55 -384.587316 9.091678 BFGS: 54 09:46:56 -385.376084 8.883770 BFGS: 55 09:46:56 -386.143864 8.630484 BFGS: 56 09:46:57 -386.898733 8.402244 BFGS: 57 09:46:57 -387.636738 8.146503 BFGS: 58 09:46:57 -388.362092 7.901624 BFGS: 59 09:46:57 -389.075323 7.637543 BFGS: 60 09:46:58 -389.779964 7.375502 BFGS: 61 09:46:58 -390.476695 7.115003 BFGS: 62 09:46:58 -391.175067 6.841543 BFGS: 63 09:46:59 -391.884806 6.601476 BFGS: 64 09:46:59 -392.666925 6.341266 BFGS: 65 09:46:59 -393.435681 6.092282 BFGS: 66 09:46:59 -394.186739 5.961494 BFGS: 67 09:46:59 -394.922474 6.060532 BFGS: 68 09:46:59 -395.646435 6.181234 BFGS: 69 09:47:00 -396.362338 6.326846 BFGS: 70 09:47:00 -397.078023 6.470101 BFGS: 71 09:47:00 -397.795531 6.604273 BFGS: 72 09:47:01 -398.508371 6.741740 BFGS: 73 09:47:01 -399.213021 6.879363 BFGS: 74 09:47:02 -399.907683 7.017313 BFGS: 75 09:47:02 -400.595797 7.155071 BFGS: 76 09:47:03 -401.270174 7.295554 BFGS: 77 09:47:03 -401.933206 7.544167 BFGS: 78 09:47:04 -402.593613 8.345644 BFGS: 79 09:47:04 -403.234430 9.193642 BFGS: 80 09:47:05 -404.003553 9.827283 BFGS: 81 09:47:05 -404.724757 10.495095 BFGS: 82 09:47:05 -405.422689 11.234902 BFGS: 83 09:47:05 -406.128963 11.965031 BFGS: 84 09:47:05 -406.831865 12.677865 BFGS: 85 09:47:05 -407.535886 13.389350 BFGS: 86 09:47:05 -408.240584 14.082428 BFGS: 87 09:47:06 -408.945790 14.752748 BFGS: 88 09:47:06 -409.655087 15.407941 BFGS: 89 09:47:06 -410.368076 16.042380 BFGS: 90 09:47:06 -411.089927 16.654305 BFGS: 91 09:47:06 -411.818348 17.235810 BFGS: 92 09:47:06 -412.563422 17.805524 BFGS: 93 09:47:06 -413.318752 18.338604 BFGS: 94 09:47:06 -414.096780 18.863566 BFGS: 95 09:47:06 -414.896518 19.354272 BFGS: 96 09:47:06 -415.728785 19.832426 BFGS: 97 09:47:06 -416.590838 20.278573 BFGS: 98 09:47:07 -417.486683 20.701571 BFGS: 99 09:47:07 -418.403360 21.081773 BFGS: 100 09:47:07 -419.328905 21.431106 BFGS: 101 09:47:07 -420.252055 21.749506 BFGS: 102 09:47:07 -421.168014 22.042792 BFGS: 103 09:47:07 -422.072645 22.314269 BFGS: 104 09:47:08 -422.964025 22.560599 BFGS: 105 09:47:08 -423.837139 22.782584 BFGS: 106 09:47:08 -424.690392 22.975817 BFGS: 107 09:47:08 -425.517004 23.144575 BFGS: 108 09:47:08 -426.317762 23.278711 BFGS: 109 09:47:08 -427.083380 23.396524 BFGS: 110 09:47:09 -427.818581 23.471243 BFGS: 111 09:47:09 -428.513188 23.529623 BFGS: 112 09:47:10 -429.175999 23.552896 BFGS: 113 09:47:10 -429.802299 23.557808 BFGS: 114 09:47:11 -430.404840 23.539760 BFGS: 115 09:47:11 -430.989220 23.499161 BFGS: 116 09:47:11 -431.571012 23.437751 BFGS: 117 09:47:12 -432.148554 23.354444 BFGS: 118 09:47:12 -432.735984 23.241447 BFGS: 119 09:47:13 -433.322142 23.120103 BFGS: 120 09:47:14 -433.920628 22.946875 BFGS: 121 09:47:14 -434.518652 22.787259 BFGS: 122 09:47:15 -435.136619 22.561788 BFGS: 123 09:47:15 -435.757681 22.355065 BFGS: 124 09:47:16 -436.398516 22.075241 BFGS: 125 09:47:16 -437.041674 21.815040 BFGS: 126 09:47:17 -437.695952 21.488854 BFGS: 127 09:47:17 -438.347908 21.205068 BFGS: 128 09:47:17 -439.005201 20.920918 BFGS: 129 09:47:18 -439.658571 20.599103 BFGS: 130 09:47:19 -440.309518 20.259611 BFGS: 131 09:47:19 -440.951019 19.896388 BFGS: 132 09:47:19 -441.583695 19.513070 BFGS: 133 09:47:19 -442.197695 19.106434 BFGS: 134 09:47:20 -442.794064 18.691193 BFGS: 135 09:47:20 -443.358645 18.250191 BFGS: 136 09:47:20 -443.894991 17.807492 BFGS: 137 09:47:20 -444.404230 17.482722 BFGS: 138 09:47:21 -444.906217 17.162585 BFGS: 139 09:47:21 -445.410006 16.876861 BFGS: 140 09:47:21 -445.926573 16.592447 BFGS: 141 09:47:21 -446.451584 16.310506 BFGS: 142 09:47:21 -446.916479 15.985807 BFGS: 143 09:47:21 -447.642933 15.749692 BFGS: 144 09:47:22 -448.361147 15.485476 BFGS: 145 09:47:22 -449.263208 15.245247 BFGS: 146 09:47:23 -450.092086 14.802826 BFGS: 147 09:47:24 -450.851817 14.486953 BFGS: 148 09:47:24 -451.600860 14.089228 BFGS: 149 09:47:25 -452.392173 13.368965 BFGS: 150 09:47:25 -453.177212 13.287416 BFGS: 151 09:47:26 -453.968793 13.250939 BFGS: 152 09:47:26 -454.773319 13.536007 BFGS: 153 09:47:26 -455.595881 14.234209 BFGS: 154 09:47:26 -456.415402 14.962793 BFGS: 155 09:47:27 -457.270961 15.745202 BFGS: 156 09:47:27 -458.092105 16.563802 BFGS: 157 09:47:27 -458.929120 17.411056 BFGS: 158 09:47:27 -459.654603 18.260826 BFGS: 159 09:47:27 -460.433242 19.095922 BFGS: 160 09:47:27 -460.979941 19.908547 BFGS: 161 09:47:27 -461.748173 20.722799 BFGS: 162 09:47:27 -462.219791 21.497456 BFGS: 163 09:47:27 -462.843019 22.319439 BFGS: 164 09:47:27 -463.327463 23.065361 BFGS: 165 09:47:28 -463.936053 23.896591 BFGS: 166 09:47:28 -464.443083 24.640193 BFGS: 167 09:47:28 -465.177880 25.525962 BFGS: 168 09:47:28 -465.682516 26.232797 BFGS: 169 09:47:28 -466.629077 27.074174 BFGS: 170 09:47:28 -467.209399 27.728107 BFGS: 171 09:47:28 -468.268376 28.291639 BFGS: 172 09:47:28 -469.164313 28.749886 BFGS: 173 09:47:28 -470.597780 28.917021 BFGS: 174 09:47:28 -471.917281 29.027188 BFGS: 175 09:47:28 -473.444358 28.773838 BFGS: 176 09:47:28 -474.898135 28.527072 BFGS: 177 09:47:28 -476.422255 28.002516 BFGS: 178 09:47:28 -477.900902 27.498082 BFGS: 179 09:47:29 -479.470522 26.761572 BFGS: 180 09:47:29 -481.004149 26.053379 BFGS: 181 09:47:29 -482.659798 25.110538 BFGS: 182 09:47:29 -484.283228 24.195942 BFGS: 183 09:47:29 -486.072554 23.843564 BFGS: 184 09:47:29 -487.829949 23.491389 BFGS: 185 09:47:29 -489.847262 23.293362 BFGS: 186 09:47:29 -491.810270 22.793410 BFGS: 187 09:47:29 -494.192075 22.453699 BFGS: 188 09:47:29 -496.332572 24.131204 BFGS: 189 09:47:29 -499.035475 28.331347 BFGS: 190 09:47:30 -500.511360 27.893851 BFGS: 191 09:47:30 -502.157440 29.220862 BFGS: 192 09:47:30 -503.143165 24.528835 BFGS: 193 09:47:30 -504.239398 20.159880 BFGS: 194 09:47:30 -505.130668 16.423946 BFGS: 195 09:47:30 -505.929179 15.045021 BFGS: 196 09:47:30 -506.721205 16.162186 BFGS: 197 09:47:30 -507.493265 16.985467 BFGS: 198 09:47:30 -508.266101 17.565718 BFGS: 199 09:47:30 -509.033858 17.961540 BFGS: 200 09:47:30 -509.797194 18.187905 BFGS: 201 09:47:30 -510.548568 18.268523 BFGS: 202 09:47:30 -511.283162 18.206207 BFGS: 203 09:47:30 -511.993386 18.012697 BFGS: 204 09:47:30 -512.672774 17.698194 BFGS: 205 09:47:31 -513.315091 17.282384 BFGS: 206 09:47:31 -513.917627 16.783789 BFGS: 207 09:47:31 -514.477255 16.221704 BFGS: 208 09:47:31 -514.995381 15.607890 BFGS: 209 09:47:31 -515.471227 14.977327 BFGS: 210 09:47:31 -515.907063 14.343090 BFGS: 211 09:47:31 -516.305083 13.718973 BFGS: 212 09:47:31 -516.667407 13.113332 BFGS: 213 09:47:31 -516.996052 12.537329 BFGS: 214 09:47:31 -517.293308 12.509262 BFGS: 215 09:47:31 -517.560752 12.883176 BFGS: 216 09:47:31 -517.800795 13.219317 BFGS: 217 09:47:32 -518.015699 13.519997 BFGS: 218 09:47:32 -518.208268 13.805418 BFGS: 219 09:47:33 -518.380237 14.084115 BFGS: 220 09:47:33 -518.534874 14.364519 BFGS: 221 09:47:34 -518.675114 14.655603 BFGS: 222 09:47:34 -518.803660 14.962253 BFGS: 223 09:47:35 -518.923297 15.282053 BFGS: 224 09:47:35 -519.035882 15.626890 BFGS: 225 09:47:35 -519.143562 15.996218 BFGS: 226 09:47:36 -519.247667 16.376979 BFGS: 227 09:47:36 -519.349542 16.775678 BFGS: 228 09:47:36 -519.449807 17.188024 BFGS: 229 09:47:37 -519.549074 17.601282 BFGS: 230 09:47:37 -519.647769 18.020297 BFGS: 231 09:47:37 -519.745824 18.431336 BFGS: 232 09:47:37 -519.843624 18.834992 BFGS: 233 09:47:38 -519.941173 19.228744 BFGS: 234 09:47:38 -520.038423 19.612154 BFGS: 235 09:47:38 -520.135459 19.976671 BFGS: 236 09:47:38 -520.232272 20.324795 BFGS: 237 09:47:39 -520.328905 20.651619 BFGS: 238 09:47:39 -520.425444 20.955923 BFGS: 239 09:47:39 -520.522242 21.240728 BFGS: 240 09:47:39 -520.618598 21.500873 BFGS: 241 09:47:40 -520.715236 21.730885 BFGS: 242 09:47:40 -520.812301 21.936452 BFGS: 243 09:47:40 -520.910480 22.114538 BFGS: 244 09:47:40 -521.008542 22.275176 BFGS: 245 09:47:41 -521.107617 22.402992 BFGS: 246 09:47:42 -521.207909 22.503173 BFGS: 247 09:47:43 -521.309874 22.576074 BFGS: 248 09:47:43 -521.412879 22.630508 BFGS: 249 09:47:43 -521.517821 22.652268 BFGS: 250 09:47:44 -521.624235 22.651588 BFGS: 251 09:47:45 -521.733004 22.629924 BFGS: 252 09:47:45 -521.843851 22.580786 BFGS: 253 09:47:46 -521.957450 22.508313 BFGS: 254 09:47:47 -522.074272 22.414230 BFGS: 255 09:47:47 -522.194472 22.297505 BFGS: 256 09:47:48 -522.318649 22.163055 BFGS: 257 09:47:48 -522.447863 22.003995 BFGS: 258 09:47:49 -522.582975 21.820811 BFGS: 259 09:47:49 -522.726096 21.618757 BFGS: 260 09:47:50 -522.877704 21.396928 BFGS: 261 09:47:50 -523.043082 21.144916 BFGS: 262 09:47:51 -523.227312 20.858516 BFGS: 263 09:47:51 -523.441643 20.520182 BFGS: 264 09:47:52 -523.711860 20.573693 BFGS: 265 09:47:52 -524.024801 21.322635 BFGS: 266 09:47:53 -524.246190 21.780886 BFGS: 267 09:47:53 -524.373769 21.971488 BFGS: 268 09:47:54 -524.483556 22.098904 BFGS: 269 09:47:54 -524.583341 22.209808 BFGS: 270 09:47:55 -524.675577 22.325795 BFGS: 271 09:47:55 -524.761481 22.439241 BFGS: 272 09:47:55 -524.842370 22.574938 BFGS: 273 09:47:56 -524.919683 22.719638 BFGS: 274 09:47:56 -524.995496 22.882061 BFGS: 275 09:47:57 -525.070853 23.044918 BFGS: 276 09:47:57 -525.149151 23.226821 BFGS: 277 09:47:58 -525.233191 23.414787 BFGS: 278 09:47:58 -525.327396 23.615634 BFGS: 279 09:47:59 -525.437936 23.829013 BFGS: 280 09:47:59 -525.576392 24.069214 BFGS: 281 09:47:59 -525.771733 24.421076 BFGS: 282 09:48:00 -525.936361 24.758453 BFGS: 283 09:48:00 -526.085237 25.096546 BFGS: 284 09:48:01 -526.184241 25.296403 BFGS: 285 09:48:01 -526.272716 25.441222 BFGS: 286 09:48:02 -526.358932 25.574729 BFGS: 287 09:48:02 -526.447959 25.685902 BFGS: 288 09:48:02 -526.543347 25.791102 BFGS: 289 09:48:03 -526.650285 25.877848 BFGS: 290 09:48:03 -526.772921 25.955635 BFGS: 291 09:48:03 -526.916350 26.018699 BFGS: 292 09:48:03 -527.084639 26.060584 BFGS: 293 09:48:03 -527.282805 26.085028 BFGS: 294 09:48:04 -527.515439 26.085250 BFGS: 295 09:48:04 -527.788970 26.064581 BFGS: 296 09:48:04 -528.106277 26.009652 BFGS: 297 09:48:04 -528.473580 25.924843 BFGS: 298 09:48:05 -528.896619 25.801666 BFGS: 299 09:48:05 -529.383788 25.633615 BFGS: 300 09:48:05 -529.939887 25.416620 BFGS: 301 09:48:06 -530.575964 25.129939 BFGS: 302 09:48:06 -531.299052 24.762891 BFGS: 303 09:48:07 -532.133059 24.276391 BFGS: 304 09:48:07 -533.091774 23.602280 BFGS: 305 09:48:08 -534.261989 22.593954 BFGS: 306 09:48:08 -535.808032 20.686220 BFGS: 307 09:48:09 -537.239928 17.807464 BFGS: 308 09:48:09 -538.010090 16.304125 BFGS: 309 09:48:10 -538.740090 15.070856 BFGS: 310 09:48:10 -539.475034 14.079022 BFGS: 311 09:48:11 -540.256518 13.178689 BFGS: 312 09:48:11 -541.097071 12.383647 BFGS: 313 09:48:12 -542.028128 11.628875 BFGS: 314 09:48:12 -543.067029 10.941583 BFGS: 315 09:48:13 -544.259751 10.875970 BFGS: 316 09:48:13 -545.616590 10.880727 BFGS: 317 09:48:13 -546.749825 10.819866 BFGS: 318 09:48:14 -547.736773 10.705675 BFGS: 319 09:48:14 -548.626196 10.565366 BFGS: 320 09:48:15 -549.445683 10.392067 BFGS: 321 09:48:15 -550.216480 10.208473 BFGS: 322 09:48:15 -550.950286 10.009010 BFGS: 323 09:48:16 -551.655694 9.810291 BFGS: 324 09:48:16 -552.338419 9.597738 BFGS: 325 09:48:17 -553.002906 9.484010 BFGS: 326 09:48:17 -553.652445 9.503614 BFGS: 327 09:48:17 -554.288288 9.497471 BFGS: 328 09:48:18 -554.913330 9.505440 BFGS: 329 09:48:18 -555.526773 9.483812 BFGS: 330 09:48:19 -556.131271 9.481241 BFGS: 331 09:48:19 -556.725661 9.449235 BFGS: 332 09:48:19 -557.313405 9.427055 BFGS: 333 09:48:20 -557.891023 9.379801 BFGS: 334 09:48:20 -558.463102 9.342182 BFGS: 335 09:48:21 -559.024995 9.277393 BFGS: 336 09:48:21 -559.580801 9.221562 BFGS: 337 09:48:21 -560.127096 9.143345 BFGS: 338 09:48:21 -560.665798 9.070648 BFGS: 339 09:48:22 -561.196315 8.984239 BFGS: 340 09:48:22 -561.721316 8.893879 BFGS: 341 09:48:23 -562.236883 8.788764 BFGS: 342 09:48:23 -562.745773 8.686215 BFGS: 343 09:48:23 -563.246557 8.569174 BFGS: 344 09:48:24 -563.739416 8.454443 BFGS: 345 09:48:24 -564.225380 8.325074 BFGS: 346 09:48:24 -564.702726 8.200233 BFGS: 347 09:48:25 -565.173576 8.061700 BFGS: 348 09:48:25 -565.637559 7.929696 BFGS: 349 09:48:26 -566.092986 7.806649 BFGS: 350 09:48:26 -566.545522 7.653445 BFGS: 351 09:48:26 -566.988810 7.512777 BFGS: 352 09:48:26 -567.427129 7.356231 BFGS: 353 09:48:26 -567.857275 7.214007 BFGS: 354 09:48:27 -568.284024 7.057112 BFGS: 355 09:48:27 -568.703573 6.913145 BFGS: 356 09:48:27 -569.120847 6.755247 BFGS: 357 09:48:27 -569.530887 6.614493 BFGS: 358 09:48:27 -569.939046 6.465769 BFGS: 359 09:48:27 -570.341830 6.321242 BFGS: 360 09:48:27 -570.742880 6.183102 BFGS: 361 09:48:28 -571.139938 6.050508 BFGS: 362 09:48:28 -571.536934 5.917838 BFGS: 363 09:48:28 -571.931054 5.797958 BFGS: 364 09:48:29 -572.325347 5.679396 BFGS: 365 09:48:29 -572.718154 5.575886 BFGS: 366 09:48:29 -573.112591 5.473459 BFGS: 367 09:48:30 -573.506318 5.393751 BFGS: 368 09:48:30 -573.903140 5.314353 BFGS: 369 09:48:30 -574.300017 5.265017 BFGS: 370 09:48:31 -574.700637 5.219086 BFGS: 371 09:48:31 -575.105558 5.199033 BFGS: 372 09:48:31 -575.516005 5.173155 BFGS: 373 09:48:32 -575.932800 5.186613 BFGS: 374 09:48:32 -576.356749 5.176688 BFGS: 375 09:48:32 -576.787783 5.224702 BFGS: 376 09:48:33 -577.229920 5.220083 BFGS: 377 09:48:33 -577.678014 5.322368 BFGS: 378 09:48:33 -578.142897 5.264324 BFGS: 379 09:48:34 -578.588822 5.998783 BFGS: 380 09:48:34 -579.062279 6.209590 BFGS: 381 09:48:34 -579.559871 6.223796 BFGS: 382 09:48:35 -580.073455 6.253735 BFGS: 383 09:48:35 -580.598915 6.303926 BFGS: 384 09:48:35 -581.143482 6.343595 BFGS: 385 09:48:36 -581.697034 6.434289 BFGS: 386 09:48:36 -582.281025 6.438524 BFGS: 387 09:48:36 -582.870835 6.297927 BFGS: 388 09:48:37 -583.480192 6.382248 BFGS: 389 09:48:37 -584.099329 6.478233 BFGS: 390 09:48:37 -584.743428 6.566624 BFGS: 391 09:48:38 -585.386634 6.689276 BFGS: 392 09:48:38 -586.036009 6.798905 BFGS: 393 09:48:38 -586.669683 6.867295 BFGS: 394 09:48:39 -587.372189 6.762077 BFGS: 395 09:48:39 -588.031619 7.048853 BFGS: 396 09:48:39 -588.700649 7.295838 BFGS: 397 09:48:40 -589.372662 7.529736 BFGS: 398 09:48:40 -590.042157 7.754488 BFGS: 399 09:48:41 -590.702451 7.973316 BFGS: 400 09:48:41 -591.345758 8.185895 BFGS: 401 09:48:41 -591.963882 8.390873 BFGS: 402 09:48:41 -592.548762 8.581441 BFGS: 403 09:48:42 -593.093872 8.759918 BFGS: 404 09:48:42 -593.594335 8.918966 BFGS: 405 09:48:42 -594.048497 9.057293 BFGS: 406 09:48:42 -594.458075 9.174238 BFGS: 407 09:48:43 -594.820584 9.563658 BFGS: 408 09:48:43 -595.145190 10.114530 BFGS: 409 09:48:43 -595.440848 10.633242 BFGS: 410 09:48:44 -595.712446 11.102676 BFGS: 411 09:48:44 -595.963702 11.512903 BFGS: 412 09:48:44 -596.196959 11.862410 BFGS: 413 09:48:45 -596.412894 12.148778 BFGS: 414 09:48:45 -596.610858 12.369189 BFGS: 415 09:48:45 -596.789615 12.519892 BFGS: 416 09:48:46 -596.946484 12.591682 BFGS: 417 09:48:46 -597.079793 12.548284 BFGS: 418 09:48:46 -597.192011 12.354597 BFGS: 419 09:48:47 -597.262361 12.096322 BFGS: 420 09:48:47 -597.347624 11.694566 BFGS: 421 09:48:47 -597.391489 11.485300 BFGS: 422 09:48:48 -597.416976 11.409169 BFGS: 423 09:48:48 -597.436955 11.374730 BFGS: 424 09:48:48 -597.455600 11.339090 BFGS: 425 09:48:49 -597.477660 11.265151 BFGS: 426 09:48:49 -597.500259 11.228401 BFGS: 427 09:48:49 -597.520279 11.233163 BFGS: 428 09:48:50 -597.533790 11.385379 BFGS: 429 09:48:50 -597.542665 11.589571 BFGS: 430 09:48:50 -597.548741 11.878897 BFGS: 431 09:48:51 -597.552520 12.144473 BFGS: 432 09:48:51 -597.554907 12.422283 BFGS: 433 09:48:51 -597.556117 12.589390 BFGS: 434 09:48:52 -597.556814 12.744566 BFGS: 435 09:48:52 -597.557109 12.795949 BFGS: 436 09:48:53 -597.557380 12.871119 BFGS: 437 09:48:53 -597.557468 12.868935 BFGS: 438 09:48:53 -597.557608 12.847480 BFGS: 439 09:48:54 -597.557647 12.839021 BFGS: 440 09:48:54 -597.557680 12.839525 BFGS: 441 09:48:54 -597.557704 12.847288 BFGS: 442 09:48:55 -597.557741 12.864581 BFGS: 443 09:48:55 -597.557765 12.888674 BFGS: 444 09:48:55 -597.557782 12.883529 BFGS: 445 09:48:55 -597.557775 12.870189 BFGS: 446 09:48:55 -597.557795 12.880519 BFGS: 447 09:48:56 -597.557798 12.880007 BFGS: 448 09:48:56 -597.557812 12.877275 BFGS: 449 09:48:56 -597.557813 12.872963 BFGS: 450 09:48:56 -597.557835 12.873678 BFGS: 451 09:48:57 -597.557855 12.873187 BFGS: 452 09:48:57 -597.557951 12.869561 BFGS: 453 09:48:57 -597.558174 12.863703 BFGS: 454 09:48:58 -597.558473 12.858414 BFGS: 455 09:48:58 -597.560783 12.829179 BFGS: 456 09:48:58 -597.566281 12.782034 BFGS: 457 09:48:59 -597.581155 12.690582 BFGS: 458 09:48:59 -597.619309 12.520640 BFGS: 459 09:49:00 -597.694040 12.282042 BFGS: 460 09:49:00 -597.818860 11.959077 BFGS: 461 09:49:00 -598.016437 11.524974 BFGS: 462 09:49:01 -598.317287 10.919817 BFGS: 463 09:49:01 -598.764982 10.060955 BFGS: 464 09:49:01 -599.473127 8.756802 BFGS: 465 09:49:02 -600.692733 6.709935 BFGS: 466 09:49:02 -601.466161 5.869764 BFGS: 467 09:49:02 -601.943718 5.511951 BFGS: 468 09:49:02 -602.275317 5.261753 BFGS: 469 09:49:03 -602.531583 5.039619 BFGS: 470 09:49:03 -602.745835 4.838344 BFGS: 471 09:49:03 -602.937353 4.656309 BFGS: 472 09:49:04 -603.116374 4.498774 BFGS: 473 09:49:04 -603.289755 4.350444 BFGS: 474 09:49:05 -603.462588 4.208497 BFGS: 475 09:49:05 -603.645187 4.064090 BFGS: 476 09:49:05 -603.838194 3.919683 BFGS: 477 09:49:05 -604.046229 3.766620 BFGS: 478 09:49:06 -604.266172 3.609970 BFGS: 479 09:49:06 -604.500464 3.453544 BFGS: 480 09:49:06 -604.749383 3.298254 BFGS: 481 09:49:07 -605.013844 3.147212 BFGS: 482 09:49:07 -605.295273 2.991838 BFGS: 483 09:49:07 -605.592263 2.845636 BFGS: 484 09:49:08 -605.901840 2.714743 BFGS: 485 09:49:08 -606.225882 2.604323 BFGS: 486 09:49:08 -606.562159 2.717759 BFGS: 487 09:49:09 -606.907982 2.866982 BFGS: 488 09:49:09 -607.265819 3.010722 BFGS: 489 09:49:09 -607.629508 3.138702 BFGS: 490 09:49:10 -607.994871 3.240182 BFGS: 491 09:49:10 -608.363482 3.329440 BFGS: 492 09:49:10 -608.729363 3.393337 BFGS: 493 09:49:10 -609.091113 3.432848 BFGS: 494 09:49:11 -609.449922 3.461806 BFGS: 495 09:49:11 -609.783993 3.427370 BFGS: 496 09:49:11 -610.147051 3.455768 BFGS: 497 09:49:12 -610.471368 3.407284 BFGS: 498 09:49:12 -610.801997 3.370516 BFGS: 499 09:49:12 -611.116231 3.314372 BFGS: 500 09:49:12 -611.421547 3.244123 BFGS: 501 09:49:13 -611.715351 3.167626 BFGS: 502 09:49:13 -611.992658 3.061783 BFGS: 503 09:49:13 -612.261548 2.971906 BFGS: 504 09:49:13 -612.509583 2.838425 BFGS: 505 09:49:14 -612.749560 2.730527 BFGS: 506 09:49:14 -612.967056 2.577605 BFGS: 507 09:49:14 -613.173803 2.448007 BFGS: 508 09:49:15 -613.360647 2.285538 BFGS: 509 09:49:15 -613.534255 2.131420 BFGS: 510 09:49:15 -613.691227 1.959036 BFGS: 511 09:49:15 -613.832412 1.807385 BFGS: 512 09:49:16 -613.957664 1.781554 BFGS: 513 09:49:16 -614.067166 1.785734 BFGS: 514 09:49:16 -614.161789 1.760672 BFGS: 515 09:49:17 -614.240701 1.766720 BFGS: 516 09:49:17 -614.306554 1.727906 BFGS: 517 09:49:18 -614.356359 1.740341 BFGS: 518 09:49:18 -614.395884 1.646626 BFGS: 519 09:49:18 -614.419716 1.677464 BFGS: 520 09:49:19 -614.435106 1.516160 BFGS: 521 09:49:19 -614.442719 1.488154 BFGS: 522 09:49:19 -614.454806 1.438396 BFGS: 523 09:49:20 -614.474494 1.247148 BFGS: 524 09:49:20 -614.488983 1.098277 BFGS: 525 09:49:20 -614.497659 1.105218 BFGS: 526 09:49:21 -614.502045 1.022693 BFGS: 527 09:49:21 -614.504877 1.050458 BFGS: 528 09:49:21 -614.506544 1.007494 BFGS: 529 09:49:22 -614.507571 1.051126 BFGS: 530 09:49:22 -614.508223 1.057280 BFGS: 531 09:49:22 -614.508758 1.069115 BFGS: 532 09:49:23 -614.509046 1.066471 BFGS: 533 09:49:23 -614.509264 1.098721 BFGS: 534 09:49:23 -614.509360 1.101605 BFGS: 535 09:49:24 -614.509450 1.102331 BFGS: 536 09:49:24 -614.509483 1.058957 BFGS: 537 09:49:24 -614.509507 1.032694 BFGS: 538 09:49:25 -614.509516 1.019555 BFGS: 539 09:49:25 -614.509520 1.020460 BFGS: 540 09:49:26 -614.509520 1.020902 BFGS: 541 09:49:26 -614.509524 1.023176 BFGS: 542 09:49:26 -614.509530 1.024947 BFGS: 543 09:49:26 -614.509549 1.028986 BFGS: 544 09:49:27 -614.509594 1.034723 BFGS: 545 09:49:27 -614.509717 1.044299 BFGS: 546 09:49:28 -614.510032 1.059062 BFGS: 547 09:49:28 -614.510855 1.081730 BFGS: 548 09:49:28 -614.512967 1.113918 BFGS: 549 09:49:29 -614.518247 1.151792 BFGS: 550 09:49:29 -614.530517 1.168471 BFGS: 551 09:49:29 -614.554480 1.078386 BFGS: 552 09:49:30 -614.586091 0.755945 BFGS: 553 09:49:30 -614.606649 0.314085 BFGS: 554 09:49:30 -614.612686 0.068824 BFGS: 555 09:49:31 -614.613282 0.009954 BFGS: 556 09:49:31 -614.613296 0.001365 BFGS: 557 09:49:31 -614.613296 0.000200 BFGS: 558 09:49:31 -614.613296 0.000048 BFGS: 559 09:49:32 -614.613296 0.000007 BFGS: 560 09:49:32 -614.613296 0.000001 BFGS: 561 09:49:32 -614.613296 0.000001 BFGS: 562 09:49:32 -614.613296 0.000000 BFGS: 563 09:49:33 -614.613296 0.000000 BFGS: 564 09:49:33 -614.613296 0.000000 BFGS: 565 09:49:33 -614.613296 0.000000 BFGS: 566 09:49:34 -614.613296 0.000000 Minimization converged after 566 steps. Maximum force component: 3.803238153663596e-09 eV/Angstrom Maximum stress component: 2.9088584543820184e-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 8.76779607e-32] [1.42065624e-01 8.91797752e-01 0.00000000e+00] [6.42065624e-01 6.08202248e-01 5.00000000e-01] [3.57934376e-01 3.91797752e-01 5.00000000e-01] [5.13966841e-01 3.28871364e-01 1.94391501e-33] [4.86033159e-01 6.71128636e-01 0.00000000e+00] [9.86033159e-01 8.28871364e-01 5.00000000e-01] [1.39668407e-02 1.71128636e-01 5.00000000e-01] [6.40445437e-01 8.90942916e-01 4.43367036e-34] [3.59554563e-01 1.09057084e-01 0.00000000e+00] [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([[3.1755146140879282, 1.6889125175482926e-34, 0.0], [-2.6768172121867663e-34, 6.907997724991192, 0.0], [0.0, 0.0, 4.410718666114256]]) forces = [[ 2.13081461e-09 -1.73885560e-10 0.00000000e+00] [-2.13081461e-09 1.73885560e-10 0.00000000e+00] [-2.13081461e-09 -1.73885560e-10 0.00000000e+00] [ 2.13081461e-09 1.73885560e-10 0.00000000e+00] [-4.87047000e-10 -1.06783615e-09 0.00000000e+00] [ 4.87047000e-10 1.06783615e-09 0.00000000e+00] [ 4.87047000e-10 -1.06783615e-09 0.00000000e+00] [-4.87047000e-10 1.06783615e-09 0.00000000e+00] [ 4.75595392e-10 -3.80323815e-09 0.00000000e+00] [-4.75595392e-10 3.80323815e-09 0.00000000e+00] [-4.75595392e-10 -3.80323815e-09 0.00000000e+00] [ 4.75595392e-10 3.80323815e-09 0.00000000e+00] [ 6.56628883e-10 -4.87837695e-10 1.39583028e-09] [-6.56628883e-10 4.87837695e-10 1.39583028e-09] [-6.56628883e-10 -4.87837695e-10 -1.39583028e-09] [ 6.56628883e-10 4.87837695e-10 -1.39583028e-09] [-6.56628883e-10 4.87837695e-10 -1.39583028e-09] [ 6.56628883e-10 -4.87837695e-10 -1.39583028e-09] [ 6.56628883e-10 4.87837695e-10 1.39583028e-09] [-6.56628883e-10 -4.87837695e-10 1.39583028e-09] [ 1.08709223e-10 3.10904284e-10 9.22937107e-10] [-1.08709223e-10 -3.10904284e-10 9.22937107e-10] [-1.08709223e-10 3.10904284e-10 -9.22937107e-10] [ 1.08709223e-10 -3.10904284e-10 -9.22937107e-10] [-1.08709223e-10 -3.10904284e-10 -9.22937107e-10] [ 1.08709223e-10 3.10904284e-10 -9.22937107e-10] [ 1.08709223e-10 -3.10904284e-10 9.22937107e-10] [-1.08709223e-10 3.10904284e-10 9.22937107e-10]] stress = [-5.14966228e-11 -2.62662698e-10 -2.90885845e-10 0.00000000e+00 0.00000000e+00 -1.15075828e-30] energy per atom = -21.950474867012634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0