element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_9_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2838', '2.8721603', '1.8649431', '136.8992', '0.49953374', '0.68410777', '0.99985522', '0.86300444', '0.55621542', '0.491823', '0.42266774', '0.5537845', '0.84067158', '0.76743865', '0.68400723', '0.32132022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0.99953374 0.18410777 0.99985522] [0.36300444 0.05621542 0.491823 ] [0.92266774 0.0537845 0.84067158] [0.26743865 0.18400723 0.32132022]] spacegroup = 9 cell = [[3.2838, 0, 0], [0, 9.4316, 0], [-4.471528372056, 0, 4.1844993521206]] ========================================= Step Time Energy fmax BFGS: 0 13:23:39 -149.377546 24.243036 BFGS: 1 13:23:40 -145.857266 48.504791 BFGS: 2 13:23:40 -149.720452 41.821976 BFGS: 3 13:23:40 -152.973461 38.995950 BFGS: 4 13:23:40 -156.883019 34.591756 BFGS: 5 13:23:41 -160.777081 29.013343 BFGS: 6 13:23:41 -165.003950 24.789655 BFGS: 7 13:23:41 -169.380540 20.018705 BFGS: 8 13:23:41 -173.113764 12.034865 BFGS: 9 13:23:42 -176.428378 7.214598 BFGS: 10 13:23:42 -177.883780 6.186778 BFGS: 11 13:23:42 -178.950563 7.074315 BFGS: 12 13:23:43 -179.914535 7.872255 BFGS: 13 13:23:43 -180.858415 8.512297 BFGS: 14 13:23:44 -181.822323 9.110953 BFGS: 15 13:23:44 -182.878309 9.676832 BFGS: 16 13:23:45 -184.091152 10.231022 BFGS: 17 13:23:45 -185.509589 10.825235 BFGS: 18 13:23:45 -187.143160 11.409847 BFGS: 19 13:23:45 -188.969137 11.979170 BFGS: 20 13:23:45 -190.941070 12.522083 BFGS: 21 13:23:45 -193.005156 13.031085 BFGS: 22 13:23:45 -195.115569 13.493200 BFGS: 23 13:23:46 -197.241512 13.920821 BFGS: 24 13:23:46 -199.360277 14.319994 BFGS: 25 13:23:46 -201.465543 14.695724 BFGS: 26 13:23:47 -203.560255 15.053393 BFGS: 27 13:23:47 -205.658392 15.398391 BFGS: 28 13:23:47 -207.783093 15.743861 BFGS: 29 13:23:47 -209.968509 16.112239 BFGS: 30 13:23:47 -212.188541 16.493129 BFGS: 31 13:23:48 -214.332863 16.872906 BFGS: 32 13:23:48 -216.439943 17.264913 BFGS: 33 13:23:48 -218.541814 17.665233 BFGS: 34 13:23:48 -220.693861 18.107993 BFGS: 35 13:23:49 -222.937102 18.560842 BFGS: 36 13:23:49 -225.312684 19.028082 BFGS: 37 13:23:49 -227.857513 19.532212 BFGS: 38 13:23:49 -230.618390 20.073835 BFGS: 39 13:23:50 -233.634552 20.629296 BFGS: 40 13:23:50 -236.980777 21.221306 BFGS: 41 13:23:51 -240.710273 21.795497 BFGS: 42 13:23:51 -244.933637 22.377360 BFGS: 43 13:23:51 -249.713210 22.884709 BFGS: 44 13:23:51 -255.174421 23.294611 BFGS: 45 13:23:51 -261.222021 23.470742 BFGS: 46 13:23:51 -267.485459 23.273202 BFGS: 47 13:23:51 -271.766161 22.914177 BFGS: 48 13:23:51 -274.886850 22.570573 BFGS: 49 13:23:52 -277.753597 22.227453 BFGS: 50 13:23:52 -280.344619 21.919334 BFGS: 51 13:23:52 -282.912429 21.606224 BFGS: 52 13:23:52 -285.374317 21.321054 BFGS: 53 13:23:52 -287.858151 21.007579 BFGS: 54 13:23:52 -290.336759 20.681428 BFGS: 55 13:23:52 -292.833709 20.598761 BFGS: 56 13:23:53 -295.329732 20.636616 BFGS: 57 13:23:53 -298.150215 20.740976 BFGS: 58 13:23:53 -300.812040 20.804390 BFGS: 59 13:23:53 -303.406258 20.761216 BFGS: 60 13:23:53 -305.922283 20.473089 BFGS: 61 13:23:54 -308.612503 20.792020 BFGS: 62 13:23:54 -311.283293 21.117939 BFGS: 63 13:23:54 -313.948725 21.383094 BFGS: 64 13:23:54 -316.631810 21.667315 BFGS: 65 13:23:54 -319.288381 21.892878 BFGS: 66 13:23:55 -321.919521 22.045248 BFGS: 67 13:23:55 -324.498201 22.076873 BFGS: 68 13:23:55 -326.998816 21.939246 BFGS: 69 13:23:56 -329.426373 21.622132 BFGS: 70 13:23:56 -331.777074 21.087012 BFGS: 71 13:23:56 -334.088724 20.348848 BFGS: 72 13:23:56 -336.344949 20.697362 BFGS: 73 13:23:57 -338.340429 21.564083 BFGS: 74 13:23:57 -340.155862 22.193564 BFGS: 75 13:23:57 -341.822408 22.960002 BFGS: 76 13:23:58 -343.443222 23.283861 BFGS: 77 13:23:58 -344.989407 23.974604 BFGS: 78 13:23:58 -346.528643 24.494167 BFGS: 79 13:23:59 -348.071727 25.001656 BFGS: 80 13:23:59 -349.628135 25.515717 BFGS: 81 13:23:59 -351.186046 26.013673 BFGS: 82 13:24:00 -352.744781 26.506317 BFGS: 83 13:24:00 -354.341028 26.830494 BFGS: 84 13:24:00 -355.918499 27.178145 BFGS: 85 13:24:00 -357.489362 27.520317 BFGS: 86 13:24:01 -359.054349 27.772489 BFGS: 87 13:24:01 -360.613677 28.510686 BFGS: 88 13:24:01 -362.164482 30.061907 BFGS: 89 13:24:02 -363.709489 31.749574 BFGS: 90 13:24:02 -365.245582 33.500394 BFGS: 91 13:24:02 -366.786924 35.441271 BFGS: 92 13:24:02 -368.326017 37.545435 BFGS: 93 13:24:03 -369.864237 39.743806 BFGS: 94 13:24:03 -371.397595 42.033921 BFGS: 95 13:24:03 -372.928272 44.372917 BFGS: 96 13:24:03 -374.434063 46.943895 BFGS: 97 13:24:04 -375.948943 49.203462 BFGS: 98 13:24:04 -377.413299 52.255063 BFGS: 99 13:24:04 -378.895329 54.382617 BFGS: 100 13:24:05 -380.325266 57.345120 BFGS: 101 13:24:05 -381.742292 59.752331 BFGS: 102 13:24:05 -383.125003 62.446780 BFGS: 103 13:24:05 -384.483589 64.901280 BFGS: 104 13:24:06 -385.820836 67.394768 BFGS: 105 13:24:06 -387.136231 69.793097 BFGS: 106 13:24:06 -388.442478 72.133699 BFGS: 107 13:24:07 -389.734514 74.460497 BFGS: 108 13:24:07 -391.022502 76.737762 BFGS: 109 13:24:07 -392.305447 79.018119 BFGS: 110 13:24:07 -393.587232 81.271393 BFGS: 111 13:24:08 -394.866097 83.546427 BFGS: 112 13:24:08 -396.142866 85.769502 BFGS: 113 13:24:08 -397.416356 88.055541 BFGS: 114 13:24:08 -398.690648 90.242216 BFGS: 115 13:24:08 -399.958204 92.517678 BFGS: 116 13:24:08 -401.229988 94.621962 BFGS: 117 13:24:08 -402.490453 96.894677 BFGS: 118 13:24:08 -403.755867 98.915656 BFGS: 119 13:24:08 -405.010839 101.173245 BFGS: 120 13:24:08 -406.272376 103.101921 BFGS: 121 13:24:09 -407.520844 105.362557 BFGS: 122 13:24:09 -408.775553 107.134324 BFGS: 123 13:24:09 -410.013416 109.403862 BFGS: 124 13:24:09 -411.258472 111.037886 BFGS: 125 13:24:09 -412.491776 113.199340 BFGS: 126 13:24:09 -413.724392 114.814172 BFGS: 127 13:24:09 -414.956686 116.660510 BFGS: 128 13:24:09 -416.171693 118.470684 BFGS: 129 13:24:09 -417.408661 119.810902 BFGS: 130 13:24:09 -418.619169 121.756106 BFGS: 131 13:24:09 -419.856115 122.748139 BFGS: 132 13:24:09 -421.083109 124.529548 BFGS: 133 13:24:09 -422.325604 125.428046 BFGS: 134 13:24:09 -423.585658 126.880229 BFGS: 135 13:24:09 -424.851303 127.662569 BFGS: 136 13:24:09 -426.161825 128.720716 BFGS: 137 13:24:09 -427.452662 129.378037 BFGS: 138 13:24:09 -428.825130 129.964901 BFGS: 139 13:24:09 -430.143481 130.515555 BFGS: 140 13:24:10 -431.576214 130.559368 BFGS: 141 13:24:10 -432.948839 130.901547 BFGS: 142 13:24:10 -434.430913 130.542307 BFGS: 143 13:24:10 -435.883970 130.444088 BFGS: 144 13:24:10 -437.420916 129.762536 BFGS: 145 13:24:10 -438.966300 129.182743 BFGS: 146 13:24:10 -440.579642 128.129336 BFGS: 147 13:24:10 -442.219146 127.052831 BFGS: 148 13:24:10 -443.921647 125.623128 BFGS: 149 13:24:10 -445.664461 124.074430 BFGS: 150 13:24:10 -447.486797 122.199278 BFGS: 151 13:24:10 -449.354641 120.167851 BFGS: 152 13:24:10 -451.302112 117.843764 BFGS: 153 13:24:10 -453.299606 115.356786 BFGS: 154 13:24:10 -455.378963 112.620829 BFGS: 155 13:24:10 -457.510767 109.726159 BFGS: 156 13:24:11 -459.721354 106.624228 BFGS: 157 13:24:11 -461.959648 103.388244 BFGS: 158 13:24:11 -464.202075 100.059668 BFGS: 159 13:24:11 -466.411359 96.698428 BFGS: 160 13:24:11 -468.620982 93.246960 BFGS: 161 13:24:11 -470.817752 90.395424 BFGS: 162 13:24:11 -473.013524 89.295440 BFGS: 163 13:24:11 -475.187891 88.188076 BFGS: 164 13:24:11 -477.359920 87.101402 BFGS: 165 13:24:11 -479.494587 86.009427 BFGS: 166 13:24:12 -481.635449 84.930906 BFGS: 167 13:24:12 -483.666977 83.828647 BFGS: 168 13:24:12 -485.660011 82.766314 BFGS: 169 13:24:12 -487.458975 81.611518 BFGS: 170 13:24:13 -489.238912 80.553909 BFGS: 171 13:24:13 -490.742712 79.241457 BFGS: 172 13:24:14 -492.252751 78.894319 BFGS: 173 13:24:14 -493.530615 79.735965 BFGS: 174 13:24:14 -494.769286 80.642079 BFGS: 175 13:24:15 -495.906947 81.082012 BFGS: 176 13:24:15 -496.980993 81.524295 BFGS: 177 13:24:16 -498.031014 81.601900 BFGS: 178 13:24:16 -499.018359 81.756893 BFGS: 179 13:24:16 -500.012684 81.588933 BFGS: 180 13:24:16 -500.958507 81.490791 BFGS: 181 13:24:17 -501.908272 81.194196 BFGS: 182 13:24:17 -502.832155 80.905729 BFGS: 183 13:24:17 -503.753647 80.511212 BFGS: 184 13:24:17 -504.661789 80.092484 BFGS: 185 13:24:18 -505.565611 79.613210 BFGS: 186 13:24:18 -506.461425 79.100223 BFGS: 187 13:24:18 -507.353106 78.542999 BFGS: 188 13:24:18 -508.239221 77.952531 BFGS: 189 13:24:19 -509.121415 77.324008 BFGS: 190 13:24:19 -509.998854 76.664088 BFGS: 191 13:24:19 -510.872250 75.970429 BFGS: 192 13:24:19 -511.741179 75.246282 BFGS: 193 13:24:20 -512.606073 74.489496 BFGS: 194 13:24:20 -513.466519 73.702523 BFGS: 195 13:24:20 -514.322681 72.890784 BFGS: 196 13:24:20 -515.173744 72.044368 BFGS: 197 13:24:20 -516.020770 71.165036 BFGS: 198 13:24:20 -516.862160 70.258617 BFGS: 199 13:24:20 -517.698632 69.332833 BFGS: 200 13:24:21 -518.529311 68.365172 BFGS: 201 13:24:21 -519.354267 67.371588 BFGS: 202 13:24:21 -520.172604 66.348703 BFGS: 203 13:24:21 -520.984227 65.300409 BFGS: 204 13:24:21 -521.789029 64.221775 BFGS: 205 13:24:21 -522.586081 63.123234 BFGS: 206 13:24:21 -523.375652 61.993225 BFGS: 207 13:24:21 -524.156132 60.842387 BFGS: 208 13:24:22 -524.928287 59.657410 BFGS: 209 13:24:22 -525.690975 58.456212 BFGS: 210 13:24:22 -526.444552 57.218013 BFGS: 211 13:24:22 -527.187393 55.960484 BFGS: 212 13:24:22 -527.920494 54.672364 BFGS: 213 13:24:22 -528.641301 53.366077 BFGS: 214 13:24:22 -529.351245 52.029389 BFGS: 215 13:24:22 -530.048020 50.671373 BFGS: 216 13:24:22 -530.731169 49.296400 BFGS: 217 13:24:22 -531.401670 47.899589 BFGS: 218 13:24:22 -532.057667 46.478306 BFGS: 219 13:24:23 -532.699367 45.035091 BFGS: 220 13:24:23 -533.325741 43.569677 BFGS: 221 13:24:23 -533.936261 42.083519 BFGS: 222 13:24:23 -534.530280 40.577813 BFGS: 223 13:24:23 -535.107091 39.052134 BFGS: 224 13:24:23 -535.666232 37.503167 BFGS: 225 13:24:23 -536.206576 35.936852 BFGS: 226 13:24:23 -536.727689 35.456246 BFGS: 227 13:24:24 -537.228622 35.133097 BFGS: 228 13:24:24 -537.709450 34.785417 BFGS: 229 13:24:24 -538.167982 34.408870 BFGS: 230 13:24:24 -538.604055 33.998182 BFGS: 231 13:24:24 -539.017230 33.552068 BFGS: 232 13:24:24 -539.405452 33.074319 BFGS: 233 13:24:24 -539.769163 32.566949 BFGS: 234 13:24:24 -540.107179 32.019717 BFGS: 235 13:24:24 -540.419704 31.430218 BFGS: 236 13:24:25 -540.704653 30.788040 BFGS: 237 13:24:25 -540.962186 30.093101 BFGS: 238 13:24:25 -541.193823 29.313330 BFGS: 239 13:24:25 -541.402535 28.408252 BFGS: 240 13:24:25 -541.601599 27.808903 BFGS: 241 13:24:25 -541.800916 27.757572 BFGS: 242 13:24:25 -542.067203 27.559777 BFGS: 243 13:24:25 -542.389247 27.181295 BFGS: 244 13:24:26 -542.675017 26.750988 BFGS: 245 13:24:26 -542.963164 26.252957 BFGS: 246 13:24:26 -543.268670 25.675757 BFGS: 247 13:24:26 -543.602223 24.986605 BFGS: 248 13:24:26 -543.974807 24.149701 BFGS: 249 13:24:26 -544.399232 23.124436 BFGS: 250 13:24:26 -544.888567 22.904761 BFGS: 251 13:24:26 -545.468637 22.740508 BFGS: 252 13:24:27 -546.184697 22.354594 BFGS: 253 13:24:27 -547.127884 21.494117 BFGS: 254 13:24:27 -548.190425 19.950503 BFGS: 255 13:24:27 -548.848909 18.823575 BFGS: 256 13:24:27 -549.414666 18.731865 BFGS: 257 13:24:27 -549.946022 18.659884 BFGS: 258 13:24:27 -550.460588 18.422441 BFGS: 259 13:24:27 -550.966178 18.060397 BFGS: 260 13:24:27 -551.465874 17.588440 BFGS: 261 13:24:27 -551.960793 17.014004 BFGS: 262 13:24:27 -552.453367 16.343333 BFGS: 263 13:24:27 -552.943167 15.577448 BFGS: 264 13:24:27 -553.430919 14.718833 BFGS: 265 13:24:27 -553.916950 13.912943 BFGS: 266 13:24:28 -554.404251 14.244049 BFGS: 267 13:24:28 -554.890506 14.541787 BFGS: 268 13:24:28 -555.380556 14.874579 BFGS: 269 13:24:28 -555.872451 15.174161 BFGS: 270 13:24:28 -556.370221 15.498759 BFGS: 271 13:24:28 -556.873314 15.810952 BFGS: 272 13:24:28 -557.380508 16.166364 BFGS: 273 13:24:28 -557.885101 16.512535 BFGS: 274 13:24:28 -558.388085 16.943465 BFGS: 275 13:24:28 -558.891591 17.402820 BFGS: 276 13:24:28 -559.396101 18.013112 BFGS: 277 13:24:28 -559.867513 18.625278 BFGS: 278 13:24:28 -560.307486 19.434457 BFGS: 279 13:24:28 -560.731234 20.119708 BFGS: 280 13:24:28 -561.139764 21.065647 BFGS: 281 13:24:29 -561.549724 21.722957 BFGS: 282 13:24:29 -561.954747 22.650015 BFGS: 283 13:24:29 -562.367910 23.379209 BFGS: 284 13:24:29 -562.805146 24.255289 BFGS: 285 13:24:29 -563.286852 24.915640 BFGS: 286 13:24:29 -563.817425 25.661387 BFGS: 287 13:24:29 -564.397228 26.184919 BFGS: 288 13:24:29 -565.015105 26.873795 BFGS: 289 13:24:29 -565.671746 27.338871 BFGS: 290 13:24:29 -566.343625 28.114846 BFGS: 291 13:24:29 -567.062572 27.962945 BFGS: 292 13:24:29 -567.760461 28.841616 BFGS: 293 13:24:29 -568.450952 30.263761 BFGS: 294 13:24:29 -569.128165 31.751717 BFGS: 295 13:24:29 -569.789103 33.282781 BFGS: 296 13:24:29 -570.421197 34.811166 BFGS: 297 13:24:29 -571.003284 36.233445 BFGS: 298 13:24:30 -571.550342 37.516373 BFGS: 299 13:24:30 -572.076115 38.653623 BFGS: 300 13:24:30 -572.597249 39.624776 BFGS: 301 13:24:30 -573.122671 40.412109 BFGS: 302 13:24:30 -573.664190 41.023214 BFGS: 303 13:24:30 -574.228735 41.468498 BFGS: 304 13:24:30 -574.820831 41.736429 BFGS: 305 13:24:30 -575.444059 41.846519 BFGS: 306 13:24:30 -576.101569 41.779365 BFGS: 307 13:24:30 -576.800981 41.561558 BFGS: 308 13:24:30 -577.537187 41.161503 BFGS: 309 13:24:30 -578.319751 40.588577 BFGS: 310 13:24:30 -579.147688 39.820096 BFGS: 311 13:24:30 -580.041158 38.831118 BFGS: 312 13:24:30 -580.998008 37.589890 BFGS: 313 13:24:30 -582.078612 36.505891 BFGS: 314 13:24:30 -583.275864 36.166902 BFGS: 315 13:24:31 -584.881829 36.168823 BFGS: 316 13:24:31 -586.830096 34.749577 BFGS: 317 13:24:31 -588.083091 36.413508 BFGS: 318 13:24:31 -589.184719 36.445438 BFGS: 319 13:24:31 -590.182005 37.385684 BFGS: 320 13:24:31 -591.173470 38.197195 BFGS: 321 13:24:31 -592.182699 38.867516 BFGS: 322 13:24:31 -593.217799 39.419487 BFGS: 323 13:24:31 -594.279633 39.876296 BFGS: 324 13:24:31 -595.368321 40.228296 BFGS: 325 13:24:31 -596.482905 40.483795 BFGS: 326 13:24:31 -597.620343 40.637044 BFGS: 327 13:24:31 -598.783256 40.687794 BFGS: 328 13:24:31 -599.969772 40.627164 BFGS: 329 13:24:31 -601.176031 40.461644 BFGS: 330 13:24:31 -602.402945 40.176455 BFGS: 331 13:24:31 -603.656532 39.756543 BFGS: 332 13:24:32 -604.933670 39.203846 BFGS: 333 13:24:32 -606.234322 38.506090 BFGS: 334 13:24:32 -607.551581 37.666126 BFGS: 335 13:24:32 -608.892158 36.662063 BFGS: 336 13:24:32 -610.246865 35.506840 BFGS: 337 13:24:32 -611.625737 34.150283 BFGS: 338 13:24:32 -613.023438 32.599129 BFGS: 339 13:24:32 -614.439350 30.819870 BFGS: 340 13:24:32 -615.876113 28.773506 BFGS: 341 13:24:32 -617.325317 26.443867 BFGS: 342 13:24:32 -618.790001 23.732194 BFGS: 343 13:24:32 -620.251612 21.197928 BFGS: 344 13:24:32 -621.718536 18.653840 BFGS: 345 13:24:32 -623.170867 15.761641 BFGS: 346 13:24:32 -624.543137 14.621912 BFGS: 347 13:24:32 -625.337847 15.169640 BFGS: 348 13:24:33 -625.617648 15.982454 BFGS: 349 13:24:33 -625.995370 16.647601 BFGS: 350 13:24:33 -626.368236 17.131024 BFGS: 351 13:24:33 -626.671681 17.298756 BFGS: 352 13:24:33 -626.939810 17.255434 BFGS: 353 13:24:33 -627.146934 16.830962 BFGS: 354 13:24:33 -627.274459 16.218172 BFGS: 355 13:24:33 -627.408300 15.416535 BFGS: 356 13:24:33 -627.561527 14.557850 BFGS: 357 13:24:33 -627.663582 14.110502 BFGS: 358 13:24:33 -627.746801 14.075007 BFGS: 359 13:24:34 -627.855699 15.345852 BFGS: 360 13:24:34 -628.020344 16.969121 BFGS: 361 13:24:34 -628.193004 17.882831 BFGS: 362 13:24:34 -628.357279 18.031808 BFGS: 363 13:24:34 -628.534876 17.483835 BFGS: 364 13:24:34 -628.744932 16.064212 BFGS: 365 13:24:34 -628.948492 14.323120 BFGS: 366 13:24:34 -629.287146 12.291699 BFGS: 367 13:24:35 -629.597460 12.013193 BFGS: 368 13:24:35 -629.833924 11.153124 BFGS: 369 13:24:35 -630.004256 10.023549 BFGS: 370 13:24:35 -630.139400 9.022095 BFGS: 371 13:24:35 -630.252232 9.300438 BFGS: 372 13:24:35 -630.313002 9.841528 BFGS: 373 13:24:35 -630.359220 11.046302 BFGS: 374 13:24:35 -630.410859 12.171045 BFGS: 375 13:24:35 -630.494610 13.235219 BFGS: 376 13:24:35 -630.650158 14.273095 BFGS: 377 13:24:35 -630.866306 14.729222 BFGS: 378 13:24:35 -631.114110 14.874282 BFGS: 379 13:24:35 -631.385992 14.808852 BFGS: 380 13:24:35 -631.673087 14.629840 BFGS: 381 13:24:36 -631.970750 14.365333 BFGS: 382 13:24:36 -632.273288 14.059707 BFGS: 383 13:24:36 -632.581414 13.695903 BFGS: 384 13:24:36 -632.894244 13.276189 BFGS: 385 13:24:36 -633.207903 12.823541 BFGS: 386 13:24:36 -633.520143 12.351557 BFGS: 387 13:24:36 -633.827979 11.880602 BFGS: 388 13:24:36 -634.135020 11.368558 BFGS: 389 13:24:36 -634.437685 10.825276 BFGS: 390 13:24:36 -634.735156 10.246814 BFGS: 391 13:24:37 -635.023572 9.641924 BFGS: 392 13:24:37 -635.302897 9.009186 BFGS: 393 13:24:37 -635.568503 8.376834 BFGS: 394 13:24:37 -635.823557 7.718892 BFGS: 395 13:24:37 -636.063819 7.059022 BFGS: 396 13:24:37 -636.287586 6.383110 BFGS: 397 13:24:37 -636.495111 5.713012 BFGS: 398 13:24:37 -636.686066 5.035446 BFGS: 399 13:24:37 -636.857633 4.360419 BFGS: 400 13:24:37 -637.009898 3.700757 BFGS: 401 13:24:37 -637.143030 3.052265 BFGS: 402 13:24:37 -637.254695 2.519912 BFGS: 403 13:24:37 -637.347270 1.996619 BFGS: 404 13:24:37 -637.415921 1.514065 BFGS: 405 13:24:37 -637.467599 0.964729 BFGS: 406 13:24:38 -637.492540 0.783889 BFGS: 407 13:24:38 -637.500496 0.635546 BFGS: 408 13:24:38 -637.503556 0.237020 BFGS: 409 13:24:38 -637.503739 0.143490 BFGS: 410 13:24:38 -637.503872 0.051843 BFGS: 411 13:24:38 -637.503892 0.038108 BFGS: 412 13:24:38 -637.503912 0.016795 BFGS: 413 13:24:38 -637.503918 0.008525 BFGS: 414 13:24:38 -637.503919 0.004966 BFGS: 415 13:24:38 -637.503920 0.001806 BFGS: 416 13:24:38 -637.503920 0.000560 BFGS: 417 13:24:38 -637.503920 0.000252 BFGS: 418 13:24:38 -637.503920 0.000161 BFGS: 419 13:24:38 -637.503920 0.000051 BFGS: 420 13:24:38 -637.503920 0.000013 BFGS: 421 13:24:38 -637.503920 0.000003 BFGS: 422 13:24:38 -637.503920 0.000001 BFGS: 423 13:24:39 -637.503920 0.000001 BFGS: 424 13:24:39 -637.503920 0.000000 BFGS: 425 13:24:39 -637.503920 0.000000 BFGS: 426 13:24:39 -637.503920 0.000000 BFGS: 427 13:24:39 -637.503920 0.000000 BFGS: 428 13:24:39 -637.503920 0.000000 BFGS: 429 13:24:39 -637.503920 0.000000 BFGS: 430 13:24:39 -637.503920 0.000000 BFGS: 431 13:24:39 -637.503920 0.000000 BFGS: 432 13:24:39 -637.503920 0.000000 Minimization converged after 432 steps. Maximum force component: 9.1765446695824e-09 eV/Angstrom Maximum stress component: 1.6502923220455247e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.72971089 0.14573409 0.75496725] [0.72971089 0.85426591 0.25496725] [0.22971089 0.64573409 0.75496725] [0.22971089 0.35426591 0.25496725] [0.54661139 0.85426591 0.57186776] [0.54661139 0.14573409 0.07186776] [0.04661139 0.35426591 0.57186776] [0.04661139 0.64573409 0.07186776] [0.9846706 0.91954221 0.00992697] [0.9846706 0.08045779 0.50992697] [0.4846706 0.41954221 0.00992697] [0.4846706 0.58045779 0.50992697] [0.29165168 0.08045779 0.31690804] [0.29165168 0.91954221 0.81690804] [0.79165168 0.58045779 0.31690804] [0.79165168 0.41954221 0.81690804]] cellpar = Cell([[2.009146423889505, 1.6211236167304072e-15, 1.3043211643268016], [4.962207608691887e-16, 5.338312861419525, 6.264371872534675e-15], [-3.8702542543044274, 1.976470354600349e-16, 1.5624866773053583]]) forces = [[-1.05821768e-09 6.31398873e-09 4.54203621e-09] [-1.05821768e-09 -6.31398873e-09 4.54203621e-09] [-1.05821768e-09 6.31398873e-09 4.54203621e-09] [-1.05821768e-09 -6.31398873e-09 4.54203621e-09] [ 9.17654467e-09 -4.89080744e-09 -5.77850022e-09] [ 9.17654467e-09 4.89080744e-09 -5.77850022e-09] [ 9.17654467e-09 -4.89080744e-09 -5.77850022e-09] [ 9.17654467e-09 4.89080744e-09 -5.77850022e-09] [-5.13728850e-09 -4.29938861e-09 -1.23050594e-09] [-5.13728850e-09 4.29938861e-09 -1.23050594e-09] [-5.13728850e-09 -4.29938861e-09 -1.23050594e-09] [-5.13728850e-09 4.29938861e-09 -1.23050594e-09] [-2.98103923e-09 5.65828168e-09 2.46697889e-09] [-2.98103923e-09 -5.65828168e-09 2.46697889e-09] [-2.98103923e-09 5.65828168e-09 2.46697889e-09] [-2.98103923e-09 -5.65828168e-09 2.46697889e-09]] stress = [ 1.65029232e-09 6.10247040e-10 1.39038754e-10 -7.04972112e-25 5.75179582e-10 -1.03041938e-24] energy per atom = -39.84399498658483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC16_9_2a_2a, while relaxed is AB_oC16_64_f_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.