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 17:02:41 -307.177856 12.9546 BFGS: 1 17:02:41 -313.792366 12.0639 BFGS: 2 17:02:41 -317.030778 11.9423 BFGS: 3 17:02:41 -319.398137 11.8200 BFGS: 4 17:02:41 -321.439276 11.7613 BFGS: 5 17:02:41 -323.338901 11.7877 BFGS: 6 17:02:41 -325.130620 11.7984 BFGS: 7 17:02:41 -326.857531 11.8470 BFGS: 8 17:02:41 -328.532059 11.8838 BFGS: 9 17:02:41 -330.166130 11.9283 BFGS: 10 17:02:41 -331.767528 11.9717 BFGS: 11 17:02:42 -333.340846 12.0111 BFGS: 12 17:02:42 -334.891499 12.0514 BFGS: 13 17:02:42 -336.419846 12.0872 BFGS: 14 17:02:42 -337.929157 12.1203 BFGS: 15 17:02:42 -339.418727 12.1544 BFGS: 16 17:02:42 -340.889412 12.1855 BFGS: 17 17:02:42 -342.341068 12.2027 BFGS: 18 17:02:42 -343.777306 12.2177 BFGS: 19 17:02:42 -345.196795 12.2253 BFGS: 20 17:02:42 -346.601777 12.2366 BFGS: 21 17:02:42 -347.990273 12.2343 BFGS: 22 17:02:42 -349.362396 12.2279 BFGS: 23 17:02:42 -350.718151 12.2135 BFGS: 24 17:02:42 -352.058236 12.1974 BFGS: 25 17:02:42 -353.381906 12.1715 BFGS: 26 17:02:42 -354.690177 12.1467 BFGS: 27 17:02:42 -355.982626 12.1088 BFGS: 28 17:02:42 -357.260684 12.0799 BFGS: 29 17:02:43 -358.522243 12.0277 BFGS: 30 17:02:43 -359.768168 11.9846 BFGS: 31 17:02:43 -360.998253 11.9226 BFGS: 32 17:02:43 -362.212436 11.8672 BFGS: 33 17:02:43 -363.411746 11.8018 BFGS: 34 17:02:43 -364.594713 11.7288 BFGS: 35 17:02:43 -365.763115 11.6501 BFGS: 36 17:02:43 -366.916739 11.5646 BFGS: 37 17:02:43 -368.056409 11.4713 BFGS: 38 17:02:43 -369.182913 11.3752 BFGS: 39 17:02:43 -370.297604 11.2701 BFGS: 40 17:02:43 -371.401622 11.1629 BFGS: 41 17:02:43 -372.496022 11.0551 BFGS: 42 17:02:43 -373.583122 10.9329 BFGS: 43 17:02:43 -374.667015 10.8051 BFGS: 44 17:02:44 -375.750004 10.6723 BFGS: 45 17:02:44 -376.833534 10.5389 BFGS: 46 17:02:44 -377.921049 10.3969 BFGS: 47 17:02:44 -379.014604 10.2507 BFGS: 48 17:02:44 -380.115695 10.1013 BFGS: 49 17:02:44 -381.170087 9.9349 BFGS: 50 17:02:44 -382.094155 9.7530 BFGS: 51 17:02:44 -382.950384 9.5333 BFGS: 52 17:02:44 -383.780351 9.3322 BFGS: 53 17:02:44 -384.587316 9.0917 BFGS: 54 17:02:44 -385.376084 8.8838 BFGS: 55 17:02:44 -386.143864 8.6305 BFGS: 56 17:02:44 -386.898733 8.4022 BFGS: 57 17:02:44 -387.636738 8.1465 BFGS: 58 17:02:44 -388.362092 7.9016 BFGS: 59 17:02:44 -389.075323 7.6375 BFGS: 60 17:02:45 -389.779964 7.3755 BFGS: 61 17:02:45 -390.476695 7.1150 BFGS: 62 17:02:45 -391.175067 6.8415 BFGS: 63 17:02:45 -391.884806 6.6015 BFGS: 64 17:02:45 -392.666925 6.3413 BFGS: 65 17:02:45 -393.435681 6.0923 BFGS: 66 17:02:45 -394.186739 5.9615 BFGS: 67 17:02:45 -394.922474 6.0605 BFGS: 68 17:02:45 -395.646435 6.1812 BFGS: 69 17:02:45 -396.362338 6.3268 BFGS: 70 17:02:45 -397.078023 6.4701 BFGS: 71 17:02:45 -397.795531 6.6043 BFGS: 72 17:02:45 -398.508371 6.7417 BFGS: 73 17:02:45 -399.213021 6.8794 BFGS: 74 17:02:45 -399.907683 7.0173 BFGS: 75 17:02:45 -400.595797 7.1551 BFGS: 76 17:02:45 -401.270174 7.2956 BFGS: 77 17:02:45 -401.933206 7.5442 BFGS: 78 17:02:45 -402.593613 8.3456 BFGS: 79 17:02:46 -403.234430 9.1936 BFGS: 80 17:02:46 -404.003553 9.8273 BFGS: 81 17:02:46 -404.724757 10.4951 BFGS: 82 17:02:46 -405.422689 11.2349 BFGS: 83 17:02:46 -406.128963 11.9650 BFGS: 84 17:02:46 -406.831865 12.6779 BFGS: 85 17:02:46 -407.535886 13.3894 BFGS: 86 17:02:46 -408.240584 14.0824 BFGS: 87 17:02:46 -408.945790 14.7527 BFGS: 88 17:02:46 -409.655087 15.4079 BFGS: 89 17:02:46 -410.368076 16.0424 BFGS: 90 17:02:46 -411.089927 16.6543 BFGS: 91 17:02:46 -411.818348 17.2358 BFGS: 92 17:02:46 -412.563422 17.8055 BFGS: 93 17:02:46 -413.318752 18.3386 BFGS: 94 17:02:46 -414.096780 18.8636 BFGS: 95 17:02:46 -414.896518 19.3543 BFGS: 96 17:02:46 -415.728785 19.8324 BFGS: 97 17:02:46 -416.590838 20.2786 BFGS: 98 17:02:46 -417.486683 20.7016 BFGS: 99 17:02:47 -418.403360 21.0818 BFGS: 100 17:02:47 -419.328905 21.4311 BFGS: 101 17:02:47 -420.252055 21.7495 BFGS: 102 17:02:47 -421.168014 22.0428 BFGS: 103 17:02:47 -422.072645 22.3143 BFGS: 104 17:02:47 -422.964025 22.5606 BFGS: 105 17:02:47 -423.837139 22.7826 BFGS: 106 17:02:47 -424.690392 22.9758 BFGS: 107 17:02:47 -425.517004 23.1446 BFGS: 108 17:02:47 -426.317762 23.2787 BFGS: 109 17:02:47 -427.083380 23.3965 BFGS: 110 17:02:47 -427.818581 23.4712 BFGS: 111 17:02:47 -428.513188 23.5296 BFGS: 112 17:02:47 -429.175999 23.5529 BFGS: 113 17:02:47 -429.802299 23.5578 BFGS: 114 17:02:47 -430.404840 23.5398 BFGS: 115 17:02:47 -430.989220 23.4992 BFGS: 116 17:02:47 -431.571012 23.4378 BFGS: 117 17:02:47 -432.148554 23.3544 BFGS: 118 17:02:47 -432.735984 23.2414 BFGS: 119 17:02:48 -433.322142 23.1201 BFGS: 120 17:02:48 -433.920628 22.9469 BFGS: 121 17:02:48 -434.518652 22.7873 BFGS: 122 17:02:48 -435.136619 22.5618 BFGS: 123 17:02:48 -435.757681 22.3551 BFGS: 124 17:02:48 -436.398516 22.0752 BFGS: 125 17:02:48 -437.041674 21.8150 BFGS: 126 17:02:48 -437.695952 21.4889 BFGS: 127 17:02:48 -438.347908 21.2051 BFGS: 128 17:02:48 -439.005201 20.9209 BFGS: 129 17:02:48 -439.658571 20.5991 BFGS: 130 17:02:48 -440.309518 20.2596 BFGS: 131 17:02:48 -440.951019 19.8964 BFGS: 132 17:02:48 -441.583695 19.5131 BFGS: 133 17:02:48 -442.197695 19.1064 BFGS: 134 17:02:48 -442.794064 18.6912 BFGS: 135 17:02:48 -443.358645 18.2502 BFGS: 136 17:02:48 -443.894991 17.8075 BFGS: 137 17:02:48 -444.404230 17.4827 BFGS: 138 17:02:49 -444.906217 17.1626 BFGS: 139 17:02:49 -445.410006 16.8769 BFGS: 140 17:02:49 -445.926573 16.5924 BFGS: 141 17:02:49 -446.451584 16.3105 BFGS: 142 17:02:49 -446.916479 15.9858 BFGS: 143 17:02:49 -447.642933 15.7497 BFGS: 144 17:02:49 -448.361147 15.4855 BFGS: 145 17:02:49 -449.263208 15.2452 BFGS: 146 17:02:49 -450.092086 14.8028 BFGS: 147 17:02:49 -450.851817 14.4870 BFGS: 148 17:02:49 -451.600860 14.0892 BFGS: 149 17:02:49 -452.392173 13.3690 BFGS: 150 17:02:49 -453.177212 13.2874 BFGS: 151 17:02:49 -453.968793 13.2509 BFGS: 152 17:02:49 -454.773319 13.5360 BFGS: 153 17:02:49 -455.595881 14.2342 BFGS: 154 17:02:49 -456.415402 14.9628 BFGS: 155 17:02:49 -457.270961 15.7452 BFGS: 156 17:02:50 -458.092105 16.5638 BFGS: 157 17:02:50 -458.929120 17.4111 BFGS: 158 17:02:50 -459.654603 18.2608 BFGS: 159 17:02:50 -460.433242 19.0959 BFGS: 160 17:02:50 -460.979941 19.9085 BFGS: 161 17:02:50 -461.748173 20.7228 BFGS: 162 17:02:50 -462.219791 21.4975 BFGS: 163 17:02:50 -462.843019 22.3194 BFGS: 164 17:02:50 -463.327463 23.0654 BFGS: 165 17:02:50 -463.936053 23.8966 BFGS: 166 17:02:50 -464.443083 24.6402 BFGS: 167 17:02:50 -465.177880 25.5260 BFGS: 168 17:02:50 -465.682516 26.2328 BFGS: 169 17:02:50 -466.629077 27.0742 BFGS: 170 17:02:50 -467.209399 27.7281 BFGS: 171 17:02:50 -468.268376 28.2916 BFGS: 172 17:02:50 -469.164313 28.7499 BFGS: 173 17:02:51 -470.597780 28.9170 BFGS: 174 17:02:51 -471.917281 29.0272 BFGS: 175 17:02:51 -473.444358 28.7738 BFGS: 176 17:02:51 -474.898135 28.5271 BFGS: 177 17:02:51 -476.422255 28.0025 BFGS: 178 17:02:51 -477.900902 27.4981 BFGS: 179 17:02:51 -479.470522 26.7616 BFGS: 180 17:02:51 -481.004149 26.0534 BFGS: 181 17:02:51 -482.659798 25.1105 BFGS: 182 17:02:51 -484.283228 24.1959 BFGS: 183 17:02:51 -486.072554 23.8436 BFGS: 184 17:02:51 -487.829949 23.4914 BFGS: 185 17:02:51 -489.847262 23.2934 BFGS: 186 17:02:51 -491.810270 22.7934 BFGS: 187 17:02:51 -494.192075 22.4537 BFGS: 188 17:02:51 -496.332572 24.1312 BFGS: 189 17:02:51 -499.035475 28.3313 BFGS: 190 17:02:52 -500.511360 27.8939 BFGS: 191 17:02:52 -502.157440 29.2209 BFGS: 192 17:02:52 -503.143165 24.5288 BFGS: 193 17:02:52 -504.239398 20.1599 BFGS: 194 17:02:52 -505.130668 16.4239 BFGS: 195 17:02:52 -505.929179 15.0450 BFGS: 196 17:02:52 -506.721205 16.1622 BFGS: 197 17:02:52 -507.493265 16.9855 BFGS: 198 17:02:52 -508.266101 17.5657 BFGS: 199 17:02:52 -509.033858 17.9615 BFGS: 200 17:02:52 -509.797194 18.1879 BFGS: 201 17:02:52 -510.548568 18.2685 BFGS: 202 17:02:52 -511.283162 18.2062 BFGS: 203 17:02:52 -511.993386 18.0127 BFGS: 204 17:02:52 -512.672774 17.6982 BFGS: 205 17:02:52 -513.315091 17.2824 BFGS: 206 17:02:52 -513.917627 16.7838 BFGS: 207 17:02:53 -514.477255 16.2217 BFGS: 208 17:02:53 -514.995381 15.6079 BFGS: 209 17:02:53 -515.471227 14.9773 BFGS: 210 17:02:53 -515.907063 14.3431 BFGS: 211 17:02:53 -516.305083 13.7190 BFGS: 212 17:02:53 -516.667407 13.1133 BFGS: 213 17:02:53 -516.996052 12.5373 BFGS: 214 17:02:53 -517.293308 12.5093 BFGS: 215 17:02:53 -517.560752 12.8832 BFGS: 216 17:02:53 -517.800795 13.2193 BFGS: 217 17:02:53 -518.015699 13.5200 BFGS: 218 17:02:53 -518.208268 13.8054 BFGS: 219 17:02:53 -518.380237 14.0841 BFGS: 220 17:02:53 -518.534874 14.3645 BFGS: 221 17:02:53 -518.675114 14.6556 BFGS: 222 17:02:53 -518.803660 14.9623 BFGS: 223 17:02:53 -518.923297 15.2821 BFGS: 224 17:02:53 -519.035882 15.6269 BFGS: 225 17:02:54 -519.143562 15.9962 BFGS: 226 17:02:54 -519.247667 16.3770 BFGS: 227 17:02:54 -519.349542 16.7757 BFGS: 228 17:02:54 -519.449807 17.1880 BFGS: 229 17:02:54 -519.549074 17.6013 BFGS: 230 17:02:54 -519.647769 18.0203 BFGS: 231 17:02:54 -519.745824 18.4313 BFGS: 232 17:02:54 -519.843624 18.8350 BFGS: 233 17:02:54 -519.941173 19.2287 BFGS: 234 17:02:54 -520.038423 19.6122 BFGS: 235 17:02:54 -520.135459 19.9767 BFGS: 236 17:02:54 -520.232272 20.3248 BFGS: 237 17:02:54 -520.328905 20.6516 BFGS: 238 17:02:54 -520.425444 20.9559 BFGS: 239 17:02:54 -520.522242 21.2407 BFGS: 240 17:02:54 -520.618598 21.5009 BFGS: 241 17:02:54 -520.715236 21.7309 BFGS: 242 17:02:55 -520.812301 21.9365 BFGS: 243 17:02:55 -520.910480 22.1145 BFGS: 244 17:02:55 -521.008542 22.2752 BFGS: 245 17:02:55 -521.107617 22.4030 BFGS: 246 17:02:55 -521.207909 22.5032 BFGS: 247 17:02:55 -521.309874 22.5761 BFGS: 248 17:02:55 -521.412879 22.6305 BFGS: 249 17:02:55 -521.517821 22.6523 BFGS: 250 17:02:55 -521.624235 22.6516 BFGS: 251 17:02:55 -521.733004 22.6299 BFGS: 252 17:02:55 -521.843851 22.5808 BFGS: 253 17:02:55 -521.957450 22.5083 BFGS: 254 17:02:55 -522.074272 22.4142 BFGS: 255 17:02:55 -522.194472 22.2975 BFGS: 256 17:02:55 -522.318649 22.1631 BFGS: 257 17:02:55 -522.447863 22.0040 BFGS: 258 17:02:56 -522.582975 21.8208 BFGS: 259 17:02:56 -522.726096 21.6188 BFGS: 260 17:02:56 -522.877704 21.3969 BFGS: 261 17:02:56 -523.043082 21.1449 BFGS: 262 17:02:56 -523.227312 20.8585 BFGS: 263 17:02:56 -523.441643 20.5202 BFGS: 264 17:02:56 -523.711860 20.5737 BFGS: 265 17:02:56 -524.024801 21.3226 BFGS: 266 17:02:56 -524.246190 21.7809 BFGS: 267 17:02:56 -524.373769 21.9715 BFGS: 268 17:02:56 -524.483556 22.0989 BFGS: 269 17:02:56 -524.583341 22.2098 BFGS: 270 17:02:56 -524.675577 22.3258 BFGS: 271 17:02:56 -524.761481 22.4392 BFGS: 272 17:02:56 -524.842370 22.5749 BFGS: 273 17:02:56 -524.919683 22.7196 BFGS: 274 17:02:56 -524.995496 22.8821 BFGS: 275 17:02:57 -525.070853 23.0449 BFGS: 276 17:02:57 -525.149151 23.2268 BFGS: 277 17:02:57 -525.233191 23.4148 BFGS: 278 17:02:57 -525.327396 23.6156 BFGS: 279 17:02:57 -525.437936 23.8290 BFGS: 280 17:02:57 -525.576392 24.0692 BFGS: 281 17:02:57 -525.771733 24.4211 BFGS: 282 17:02:57 -525.936361 24.7585 BFGS: 283 17:02:57 -526.085237 25.0965 BFGS: 284 17:02:57 -526.184241 25.2964 BFGS: 285 17:02:57 -526.272716 25.4412 BFGS: 286 17:02:57 -526.358932 25.5747 BFGS: 287 17:02:57 -526.447959 25.6859 BFGS: 288 17:02:57 -526.543347 25.7911 BFGS: 289 17:02:57 -526.650285 25.8778 BFGS: 290 17:02:57 -526.772921 25.9556 BFGS: 291 17:02:57 -526.916350 26.0187 BFGS: 292 17:02:58 -527.084639 26.0606 BFGS: 293 17:02:58 -527.282805 26.0850 BFGS: 294 17:02:58 -527.515439 26.0852 BFGS: 295 17:02:58 -527.788970 26.0646 BFGS: 296 17:02:58 -528.106277 26.0097 BFGS: 297 17:02:58 -528.473580 25.9248 BFGS: 298 17:02:58 -528.896619 25.8017 BFGS: 299 17:02:58 -529.383788 25.6336 BFGS: 300 17:02:58 -529.939887 25.4166 BFGS: 301 17:02:58 -530.575964 25.1299 BFGS: 302 17:02:58 -531.299052 24.7629 BFGS: 303 17:02:58 -532.133059 24.2764 BFGS: 304 17:02:58 -533.091774 23.6023 BFGS: 305 17:02:58 -534.261989 22.5940 BFGS: 306 17:02:59 -535.808032 20.6862 BFGS: 307 17:02:59 -537.239928 17.8075 BFGS: 308 17:02:59 -538.010090 16.3041 BFGS: 309 17:02:59 -538.740090 15.0709 BFGS: 310 17:02:59 -539.475034 14.0790 BFGS: 311 17:02:59 -540.256518 13.1787 BFGS: 312 17:02:59 -541.097071 12.3836 BFGS: 313 17:02:59 -542.028128 11.6289 BFGS: 314 17:02:59 -543.067029 10.9416 BFGS: 315 17:02:59 -544.259751 10.8760 BFGS: 316 17:02:59 -545.616590 10.8807 BFGS: 317 17:02:59 -546.749825 10.8199 BFGS: 318 17:03:00 -547.736773 10.7057 BFGS: 319 17:03:00 -548.626196 10.5654 BFGS: 320 17:03:00 -549.445683 10.3921 BFGS: 321 17:03:00 -550.216480 10.2085 BFGS: 322 17:03:00 -550.950286 10.0090 BFGS: 323 17:03:00 -551.655694 9.8103 BFGS: 324 17:03:00 -552.338419 9.5977 BFGS: 325 17:03:00 -553.002906 9.4840 BFGS: 326 17:03:00 -553.652445 9.5036 BFGS: 327 17:03:00 -554.288288 9.4975 BFGS: 328 17:03:00 -554.913330 9.5054 BFGS: 329 17:03:00 -555.526773 9.4838 BFGS: 330 17:03:00 -556.131271 9.4812 BFGS: 331 17:03:00 -556.725661 9.4492 BFGS: 332 17:03:01 -557.313405 9.4271 BFGS: 333 17:03:01 -557.891023 9.3798 BFGS: 334 17:03:01 -558.463102 9.3422 BFGS: 335 17:03:01 -559.024995 9.2774 BFGS: 336 17:03:01 -559.580801 9.2216 BFGS: 337 17:03:01 -560.127096 9.1433 BFGS: 338 17:03:01 -560.665798 9.0706 BFGS: 339 17:03:01 -561.196315 8.9842 BFGS: 340 17:03:01 -561.721316 8.8939 BFGS: 341 17:03:01 -562.236883 8.7888 BFGS: 342 17:03:01 -562.745773 8.6862 BFGS: 343 17:03:01 -563.246557 8.5692 BFGS: 344 17:03:01 -563.739416 8.4544 BFGS: 345 17:03:01 -564.225380 8.3251 BFGS: 346 17:03:02 -564.702726 8.2002 BFGS: 347 17:03:02 -565.173576 8.0617 BFGS: 348 17:03:02 -565.637559 7.9297 BFGS: 349 17:03:02 -566.092986 7.8066 BFGS: 350 17:03:02 -566.545522 7.6534 BFGS: 351 17:03:02 -566.988810 7.5128 BFGS: 352 17:03:02 -567.427129 7.3562 BFGS: 353 17:03:02 -567.857275 7.2140 BFGS: 354 17:03:02 -568.284024 7.0571 BFGS: 355 17:03:02 -568.703573 6.9131 BFGS: 356 17:03:02 -569.120847 6.7552 BFGS: 357 17:03:02 -569.530887 6.6145 BFGS: 358 17:03:02 -569.939046 6.4658 BFGS: 359 17:03:02 -570.341830 6.3212 BFGS: 360 17:03:02 -570.742880 6.1831 BFGS: 361 17:03:03 -571.139938 6.0505 BFGS: 362 17:03:03 -571.536934 5.9178 BFGS: 363 17:03:03 -571.931054 5.7980 BFGS: 364 17:03:03 -572.325347 5.6794 BFGS: 365 17:03:03 -572.718154 5.5759 BFGS: 366 17:03:03 -573.112591 5.4735 BFGS: 367 17:03:03 -573.506318 5.3938 BFGS: 368 17:03:03 -573.903140 5.3144 BFGS: 369 17:03:03 -574.300017 5.2650 BFGS: 370 17:03:03 -574.700637 5.2191 BFGS: 371 17:03:03 -575.105558 5.1990 BFGS: 372 17:03:03 -575.516005 5.1732 BFGS: 373 17:03:03 -575.932800 5.1866 BFGS: 374 17:03:03 -576.356749 5.1767 BFGS: 375 17:03:03 -576.787783 5.2247 BFGS: 376 17:03:04 -577.229920 5.2201 BFGS: 377 17:03:04 -577.678014 5.3224 BFGS: 378 17:03:04 -578.142897 5.2643 BFGS: 379 17:03:04 -578.588822 5.9988 BFGS: 380 17:03:04 -579.062279 6.2096 BFGS: 381 17:03:04 -579.559871 6.2238 BFGS: 382 17:03:04 -580.073455 6.2537 BFGS: 383 17:03:04 -580.598915 6.3039 BFGS: 384 17:03:04 -581.143482 6.3436 BFGS: 385 17:03:04 -581.697034 6.4343 BFGS: 386 17:03:04 -582.281025 6.4385 BFGS: 387 17:03:04 -582.870835 6.2979 BFGS: 388 17:03:04 -583.480192 6.3822 BFGS: 389 17:03:04 -584.099329 6.4782 BFGS: 390 17:03:04 -584.743428 6.5666 BFGS: 391 17:03:04 -585.386634 6.6893 BFGS: 392 17:03:05 -586.036009 6.7989 BFGS: 393 17:03:05 -586.669683 6.8673 BFGS: 394 17:03:05 -587.372189 6.7621 BFGS: 395 17:03:05 -588.031619 7.0489 BFGS: 396 17:03:05 -588.700649 7.2958 BFGS: 397 17:03:05 -589.372662 7.5297 BFGS: 398 17:03:05 -590.042157 7.7545 BFGS: 399 17:03:05 -590.702451 7.9733 BFGS: 400 17:03:05 -591.345758 8.1859 BFGS: 401 17:03:05 -591.963882 8.3909 BFGS: 402 17:03:05 -592.548762 8.5814 BFGS: 403 17:03:05 -593.093872 8.7599 BFGS: 404 17:03:05 -593.594335 8.9190 BFGS: 405 17:03:05 -594.048497 9.0573 BFGS: 406 17:03:05 -594.458075 9.1742 BFGS: 407 17:03:05 -594.820584 9.5637 BFGS: 408 17:03:06 -595.145190 10.1145 BFGS: 409 17:03:06 -595.440848 10.6332 BFGS: 410 17:03:06 -595.712446 11.1027 BFGS: 411 17:03:06 -595.963702 11.5129 BFGS: 412 17:03:06 -596.196959 11.8624 BFGS: 413 17:03:06 -596.412894 12.1488 BFGS: 414 17:03:06 -596.610858 12.3692 BFGS: 415 17:03:06 -596.789615 12.5199 BFGS: 416 17:03:06 -596.946484 12.5917 BFGS: 417 17:03:06 -597.079793 12.5483 BFGS: 418 17:03:06 -597.192011 12.3546 BFGS: 419 17:03:06 -597.262361 12.0963 BFGS: 420 17:03:06 -597.347624 11.6946 BFGS: 421 17:03:06 -597.391489 11.4853 BFGS: 422 17:03:06 -597.416976 11.4092 BFGS: 423 17:03:07 -597.436955 11.3747 BFGS: 424 17:03:07 -597.455600 11.3391 BFGS: 425 17:03:07 -597.477660 11.2652 BFGS: 426 17:03:07 -597.500259 11.2284 BFGS: 427 17:03:07 -597.520279 11.2332 BFGS: 428 17:03:07 -597.533790 11.3854 BFGS: 429 17:03:07 -597.542665 11.5896 BFGS: 430 17:03:07 -597.548741 11.8789 BFGS: 431 17:03:07 -597.552520 12.1445 BFGS: 432 17:03:07 -597.554907 12.4223 BFGS: 433 17:03:07 -597.556117 12.5894 BFGS: 434 17:03:07 -597.556814 12.7446 BFGS: 435 17:03:07 -597.557109 12.7959 BFGS: 436 17:03:07 -597.557380 12.8711 BFGS: 437 17:03:07 -597.557468 12.8689 BFGS: 438 17:03:07 -597.557608 12.8475 BFGS: 439 17:03:08 -597.557647 12.8390 BFGS: 440 17:03:08 -597.557680 12.8395 BFGS: 441 17:03:08 -597.557704 12.8473 BFGS: 442 17:03:08 -597.557741 12.8646 BFGS: 443 17:03:08 -597.557765 12.8887 BFGS: 444 17:03:08 -597.557782 12.8835 BFGS: 445 17:03:08 -597.557775 12.8702 BFGS: 446 17:03:08 -597.557795 12.8805 BFGS: 447 17:03:08 -597.557798 12.8800 BFGS: 448 17:03:08 -597.557812 12.8773 BFGS: 449 17:03:08 -597.557813 12.8730 BFGS: 450 17:03:08 -597.557835 12.8737 BFGS: 451 17:03:08 -597.557855 12.8732 BFGS: 452 17:03:08 -597.557951 12.8696 BFGS: 453 17:03:08 -597.558174 12.8637 BFGS: 454 17:03:08 -597.558473 12.8584 BFGS: 455 17:03:09 -597.560783 12.8292 BFGS: 456 17:03:09 -597.566281 12.7820 BFGS: 457 17:03:09 -597.581155 12.6906 BFGS: 458 17:03:09 -597.619309 12.5206 BFGS: 459 17:03:09 -597.694040 12.2820 BFGS: 460 17:03:09 -597.818860 11.9591 BFGS: 461 17:03:09 -598.016437 11.5250 BFGS: 462 17:03:09 -598.317287 10.9198 BFGS: 463 17:03:09 -598.764982 10.0610 BFGS: 464 17:03:09 -599.473127 8.7568 BFGS: 465 17:03:09 -600.692733 6.7099 BFGS: 466 17:03:09 -601.466161 5.8698 BFGS: 467 17:03:09 -601.943718 5.5120 BFGS: 468 17:03:09 -602.275317 5.2618 BFGS: 469 17:03:09 -602.531583 5.0396 BFGS: 470 17:03:10 -602.745835 4.8383 BFGS: 471 17:03:10 -602.937353 4.6563 BFGS: 472 17:03:10 -603.116374 4.4988 BFGS: 473 17:03:10 -603.289755 4.3504 BFGS: 474 17:03:10 -603.462588 4.2085 BFGS: 475 17:03:10 -603.645187 4.0641 BFGS: 476 17:03:10 -603.838194 3.9197 BFGS: 477 17:03:10 -604.046229 3.7666 BFGS: 478 17:03:10 -604.266172 3.6100 BFGS: 479 17:03:10 -604.500464 3.4535 BFGS: 480 17:03:10 -604.749383 3.2983 BFGS: 481 17:03:10 -605.013844 3.1472 BFGS: 482 17:03:10 -605.295273 2.9918 BFGS: 483 17:03:10 -605.592263 2.8456 BFGS: 484 17:03:10 -605.901840 2.7147 BFGS: 485 17:03:10 -606.225882 2.6043 BFGS: 486 17:03:11 -606.562159 2.7178 BFGS: 487 17:03:11 -606.907982 2.8670 BFGS: 488 17:03:11 -607.265819 3.0107 BFGS: 489 17:03:11 -607.629508 3.1387 BFGS: 490 17:03:11 -607.994871 3.2402 BFGS: 491 17:03:11 -608.363482 3.3294 BFGS: 492 17:03:11 -608.729363 3.3933 BFGS: 493 17:03:11 -609.091113 3.4328 BFGS: 494 17:03:11 -609.449922 3.4618 BFGS: 495 17:03:11 -609.783993 3.4274 BFGS: 496 17:03:11 -610.147051 3.4558 BFGS: 497 17:03:11 -610.471368 3.4073 BFGS: 498 17:03:11 -610.801997 3.3705 BFGS: 499 17:03:11 -611.116231 3.3144 BFGS: 500 17:03:11 -611.421547 3.2441 BFGS: 501 17:03:12 -611.715351 3.1676 BFGS: 502 17:03:12 -611.992658 3.0618 BFGS: 503 17:03:12 -612.261548 2.9719 BFGS: 504 17:03:12 -612.509583 2.8384 BFGS: 505 17:03:12 -612.749560 2.7305 BFGS: 506 17:03:12 -612.967056 2.5776 BFGS: 507 17:03:12 -613.173803 2.4480 BFGS: 508 17:03:12 -613.360647 2.2855 BFGS: 509 17:03:12 -613.534255 2.1314 BFGS: 510 17:03:12 -613.691227 1.9590 BFGS: 511 17:03:12 -613.832412 1.8074 BFGS: 512 17:03:12 -613.957664 1.7816 BFGS: 513 17:03:12 -614.067166 1.7857 BFGS: 514 17:03:12 -614.161789 1.7607 BFGS: 515 17:03:12 -614.240701 1.7667 BFGS: 516 17:03:13 -614.306554 1.7279 BFGS: 517 17:03:13 -614.356359 1.7403 BFGS: 518 17:03:13 -614.395884 1.6466 BFGS: 519 17:03:13 -614.419716 1.6775 BFGS: 520 17:03:13 -614.435106 1.5162 BFGS: 521 17:03:13 -614.442719 1.4882 BFGS: 522 17:03:13 -614.454806 1.4384 BFGS: 523 17:03:13 -614.474494 1.2471 BFGS: 524 17:03:13 -614.488983 1.0983 BFGS: 525 17:03:13 -614.497659 1.1052 BFGS: 526 17:03:13 -614.502045 1.0227 BFGS: 527 17:03:13 -614.504877 1.0505 BFGS: 528 17:03:13 -614.506544 1.0075 BFGS: 529 17:03:13 -614.507571 1.0511 BFGS: 530 17:03:13 -614.508223 1.0573 BFGS: 531 17:03:14 -614.508758 1.0691 BFGS: 532 17:03:14 -614.509046 1.0665 BFGS: 533 17:03:14 -614.509264 1.0987 BFGS: 534 17:03:14 -614.509360 1.1016 BFGS: 535 17:03:14 -614.509450 1.1023 BFGS: 536 17:03:14 -614.509483 1.0590 BFGS: 537 17:03:14 -614.509507 1.0327 BFGS: 538 17:03:14 -614.509516 1.0196 BFGS: 539 17:03:14 -614.509520 1.0205 BFGS: 540 17:03:14 -614.509520 1.0209 BFGS: 541 17:03:14 -614.509524 1.0232 BFGS: 542 17:03:14 -614.509530 1.0249 BFGS: 543 17:03:14 -614.509549 1.0290 BFGS: 544 17:03:14 -614.509594 1.0347 BFGS: 545 17:03:14 -614.509717 1.0443 BFGS: 546 17:03:15 -614.510032 1.0591 BFGS: 547 17:03:15 -614.510855 1.0817 BFGS: 548 17:03:15 -614.512967 1.1139 BFGS: 549 17:03:15 -614.518247 1.1518 BFGS: 550 17:03:15 -614.530517 1.1685 BFGS: 551 17:03:15 -614.554480 1.0784 BFGS: 552 17:03:15 -614.586091 0.7559 BFGS: 553 17:03:15 -614.606649 0.3141 BFGS: 554 17:03:15 -614.612686 0.0688 BFGS: 555 17:03:15 -614.613282 0.0100 BFGS: 556 17:03:15 -614.613296 0.0014 BFGS: 557 17:03:15 -614.613296 0.0002 BFGS: 558 17:03:15 -614.613296 0.0000 BFGS: 559 17:03:15 -614.613296 0.0000 BFGS: 560 17:03:15 -614.613296 0.0000 BFGS: 561 17:03:16 -614.613296 0.0000 BFGS: 562 17:03:16 -614.613296 0.0000 BFGS: 563 17:03:16 -614.613296 0.0000 BFGS: 564 17:03:16 -614.613296 0.0000 BFGS: 565 17:03:16 -614.613296 0.0000 BFGS: 566 17:03:16 -614.613296 0.0000 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