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 10:48:56 -149.377546 24.243036 BFGS: 1 10:48:56 -145.857266 48.504791 BFGS: 2 10:48:57 -149.720452 41.821976 BFGS: 3 10:48:57 -152.973461 38.995950 BFGS: 4 10:48:57 -156.883019 34.591756 BFGS: 5 10:48:57 -160.777081 29.013343 BFGS: 6 10:48:57 -165.003950 24.789655 BFGS: 7 10:48:57 -169.380540 20.018705 BFGS: 8 10:48:57 -173.113764 12.034865 BFGS: 9 10:48:58 -176.428378 7.214598 BFGS: 10 10:48:58 -177.883780 6.186778 BFGS: 11 10:48:58 -178.950563 7.074315 BFGS: 12 10:48:58 -179.914535 7.872255 BFGS: 13 10:48:58 -180.858415 8.512297 BFGS: 14 10:48:58 -181.822323 9.110953 BFGS: 15 10:48:58 -182.878309 9.676832 BFGS: 16 10:48:58 -184.091152 10.231022 BFGS: 17 10:48:58 -185.509589 10.825235 BFGS: 18 10:48:59 -187.143160 11.409847 BFGS: 19 10:48:59 -188.969137 11.979170 BFGS: 20 10:48:59 -190.941070 12.522083 BFGS: 21 10:48:59 -193.005156 13.031085 BFGS: 22 10:48:59 -195.115569 13.493200 BFGS: 23 10:48:59 -197.241512 13.920821 BFGS: 24 10:48:59 -199.360277 14.319994 BFGS: 25 10:49:00 -201.465543 14.695724 BFGS: 26 10:49:00 -203.560255 15.053393 BFGS: 27 10:49:00 -205.658392 15.398391 BFGS: 28 10:49:00 -207.783093 15.743861 BFGS: 29 10:49:01 -209.968509 16.112239 BFGS: 30 10:49:01 -212.188541 16.493129 BFGS: 31 10:49:01 -214.332863 16.872906 BFGS: 32 10:49:01 -216.439943 17.264913 BFGS: 33 10:49:02 -218.541814 17.665233 BFGS: 34 10:49:02 -220.693861 18.107993 BFGS: 35 10:49:02 -222.937102 18.560842 BFGS: 36 10:49:02 -225.312684 19.028082 BFGS: 37 10:49:03 -227.857513 19.532212 BFGS: 38 10:49:03 -230.618390 20.073835 BFGS: 39 10:49:03 -233.634552 20.629296 BFGS: 40 10:49:03 -236.980777 21.221306 BFGS: 41 10:49:04 -240.710273 21.795497 BFGS: 42 10:49:04 -244.933637 22.377360 BFGS: 43 10:49:04 -249.713210 22.884709 BFGS: 44 10:49:04 -255.174421 23.294611 BFGS: 45 10:49:05 -261.222021 23.470742 BFGS: 46 10:49:05 -267.485459 23.273202 BFGS: 47 10:49:05 -271.766161 22.914177 BFGS: 48 10:49:05 -274.886850 22.570573 BFGS: 49 10:49:06 -277.753597 22.227453 BFGS: 50 10:49:06 -280.344619 21.919334 BFGS: 51 10:49:06 -282.912429 21.606224 BFGS: 52 10:49:06 -285.374317 21.321054 BFGS: 53 10:49:07 -287.858151 21.007579 BFGS: 54 10:49:07 -290.336759 20.681428 BFGS: 55 10:49:07 -292.833709 20.598761 BFGS: 56 10:49:07 -295.329732 20.636616 BFGS: 57 10:49:08 -298.150215 20.740976 BFGS: 58 10:49:08 -300.812040 20.804390 BFGS: 59 10:49:08 -303.406258 20.761216 BFGS: 60 10:49:09 -305.922283 20.473089 BFGS: 61 10:49:09 -308.612503 20.792020 BFGS: 62 10:49:09 -311.283293 21.117938 BFGS: 63 10:49:09 -313.948725 21.383093 BFGS: 64 10:49:10 -316.631810 21.667314 BFGS: 65 10:49:10 -319.288381 21.892878 BFGS: 66 10:49:10 -321.919521 22.045247 BFGS: 67 10:49:10 -324.498201 22.076872 BFGS: 68 10:49:11 -326.998816 21.939245 BFGS: 69 10:49:11 -329.426374 21.622131 BFGS: 70 10:49:11 -331.777074 21.087011 BFGS: 71 10:49:12 -334.088724 20.348847 BFGS: 72 10:49:12 -336.344949 20.697356 BFGS: 73 10:49:12 -338.340430 21.564077 BFGS: 74 10:49:12 -340.155863 22.193558 BFGS: 75 10:49:13 -341.822409 22.959995 BFGS: 76 10:49:13 -343.443223 23.283854 BFGS: 77 10:49:13 -344.989408 23.974597 BFGS: 78 10:49:13 -346.528644 24.494160 BFGS: 79 10:49:14 -348.071728 25.001648 BFGS: 80 10:49:14 -349.628136 25.515708 BFGS: 81 10:49:14 -351.186047 26.013663 BFGS: 82 10:49:15 -352.744783 26.506308 BFGS: 83 10:49:15 -354.340980 26.830805 BFGS: 84 10:49:15 -355.918451 27.178548 BFGS: 85 10:49:16 -357.489315 27.520810 BFGS: 86 10:49:16 -359.054308 27.773114 BFGS: 87 10:49:16 -360.613646 28.511736 BFGS: 88 10:49:17 -362.164470 30.063208 BFGS: 89 10:49:17 -363.709505 31.751256 BFGS: 90 10:49:17 -365.245652 33.502644 BFGS: 91 10:49:17 -366.787065 35.444188 BFGS: 92 10:49:18 -368.326261 37.548942 BFGS: 93 10:49:18 -369.864507 39.747704 BFGS: 94 10:49:18 -371.397798 42.036248 BFGS: 95 10:49:19 -372.927996 44.374548 BFGS: 96 10:49:19 -374.432947 46.939480 BFGS: 97 10:49:19 -375.946338 49.194482 BFGS: 98 10:49:19 -377.408437 52.242562 BFGS: 99 10:49:20 -378.888246 54.351581 BFGS: 100 10:49:20 -380.315345 57.303655 BFGS: 101 10:49:20 -381.729365 59.697453 BFGS: 102 10:49:20 -383.109298 62.374355 BFGS: 103 10:49:20 -384.465313 64.815479 BFGS: 104 10:49:21 -385.800519 67.293481 BFGS: 105 10:49:21 -387.114503 69.679122 BFGS: 106 10:49:21 -388.419755 72.009907 BFGS: 107 10:49:21 -389.711503 74.326122 BFGS: 108 10:49:21 -390.999224 76.593745 BFGS: 109 10:49:21 -392.282673 78.868708 BFGS: 110 10:49:22 -393.565106 81.112432 BFGS: 111 10:49:22 -394.844837 83.382757 BFGS: 112 10:49:22 -396.122417 85.600038 BFGS: 113 10:49:22 -397.396388 87.882348 BFGS: 114 10:49:23 -398.673359 90.079080 BFGS: 115 10:49:23 -399.940397 92.358122 BFGS: 116 10:49:23 -401.214629 94.475158 BFGS: 117 10:49:23 -402.475722 96.743808 BFGS: 118 10:49:24 -403.743603 98.785238 BFGS: 119 10:49:24 -405.000981 101.027002 BFGS: 120 10:49:24 -406.264971 102.982668 BFGS: 121 10:49:25 -407.518205 105.228024 BFGS: 122 10:49:25 -408.777606 107.019045 BFGS: 123 10:49:25 -410.024466 109.269758 BFGS: 124 10:49:26 -411.276417 110.909960 BFGS: 125 10:49:26 -412.521541 113.087941 BFGS: 126 10:49:26 -413.765746 114.654555 BFGS: 127 10:49:27 -415.012168 116.545251 BFGS: 128 10:49:27 -416.246049 118.281428 BFGS: 129 10:49:27 -417.499783 119.659714 BFGS: 130 10:49:28 -418.736302 121.538732 BFGS: 131 10:49:28 -419.995903 122.517785 BFGS: 132 10:49:28 -421.254228 124.263894 BFGS: 133 10:49:29 -422.525995 125.095955 BFGS: 134 10:49:29 -423.820043 126.489096 BFGS: 135 10:49:29 -425.123505 127.207037 BFGS: 136 10:49:29 -426.471100 128.166591 BFGS: 137 10:49:30 -427.810121 128.744135 BFGS: 138 10:49:30 -429.222128 129.220905 BFGS: 139 10:49:30 -430.594627 129.658454 BFGS: 140 10:49:30 -432.080312 129.580519 BFGS: 141 10:49:31 -433.502485 129.797750 BFGS: 142 10:49:31 -435.049321 129.268210 BFGS: 143 10:49:31 -436.548202 129.067368 BFGS: 144 10:49:31 -438.153005 128.199757 BFGS: 145 10:49:32 -439.750823 127.487137 BFGS: 146 10:49:32 -441.427102 126.259361 BFGS: 147 10:49:32 -443.126909 125.031509 BFGS: 148 10:49:32 -444.885440 123.439276 BFGS: 149 10:49:33 -446.687081 121.742600 BFGS: 150 10:49:33 -448.563965 119.709135 BFGS: 151 10:49:33 -450.493288 117.528065 BFGS: 152 10:49:33 -452.495186 115.086147 BFGS: 153 10:49:34 -454.555519 112.462846 BFGS: 154 10:49:34 -456.695216 109.606383 BFGS: 155 10:49:34 -458.891165 106.601055 BFGS: 156 10:49:35 -461.166976 103.391134 BFGS: 157 10:49:35 -463.489734 100.040108 BFGS: 158 10:49:35 -465.839716 96.565320 BFGS: 159 10:49:36 -468.168184 93.041008 BFGS: 160 10:49:36 -470.494538 89.438971 BFGS: 161 10:49:36 -472.817173 86.244772 BFGS: 162 10:49:36 -475.151385 84.945735 BFGS: 163 10:49:37 -477.454076 83.653665 BFGS: 164 10:49:37 -479.718288 82.416739 BFGS: 165 10:49:37 -481.910015 81.203357 BFGS: 166 10:49:38 -484.064046 80.050261 BFGS: 167 10:49:38 -486.102259 78.870072 BFGS: 168 10:49:38 -488.116425 77.807516 BFGS: 169 10:49:39 -489.936705 76.603423 BFGS: 170 10:49:39 -491.768668 75.619430 BFGS: 171 10:49:39 -493.353039 74.345676 BFGS: 172 10:49:40 -494.924284 73.289823 BFGS: 173 10:49:40 -496.306075 73.062564 BFGS: 174 10:49:40 -497.625391 73.858199 BFGS: 175 10:49:41 -498.839308 74.317724 BFGS: 176 10:49:41 -499.992476 74.710739 BFGS: 177 10:49:41 -501.090053 74.869375 BFGS: 178 10:49:42 -502.143071 74.958480 BFGS: 179 10:49:42 -503.168572 74.848176 BFGS: 180 10:49:42 -504.159240 74.717768 BFGS: 181 10:49:42 -505.137738 74.428013 BFGS: 182 10:49:43 -506.089047 74.135541 BFGS: 183 10:49:43 -507.036049 73.704916 BFGS: 184 10:49:43 -507.960856 73.290847 BFGS: 185 10:49:44 -508.884626 72.754889 BFGS: 186 10:49:44 -509.790501 72.237591 BFGS: 187 10:49:44 -510.695674 71.620939 BFGS: 188 10:49:45 -511.586902 71.014056 BFGS: 189 10:49:45 -512.476385 70.329158 BFGS: 190 10:49:46 -513.354735 69.656834 BFGS: 191 10:49:46 -514.230365 68.906699 BFGS: 192 10:49:46 -515.096736 68.158021 BFGS: 193 10:49:47 -515.958405 67.352344 BFGS: 194 10:49:47 -516.812908 66.532071 BFGS: 195 10:49:47 -517.661635 65.669893 BFGS: 196 10:49:48 -518.502972 64.789286 BFGS: 197 10:49:48 -519.338034 63.872146 BFGS: 198 10:49:48 -520.165349 62.940131 BFGS: 199 10:49:49 -520.985735 61.968485 BFGS: 200 10:49:49 -521.798001 60.978178 BFGS: 201 10:49:50 -522.602365 59.957331 BFGS: 202 10:49:50 -523.397813 58.914553 BFGS: 203 10:49:50 -524.184704 57.850830 BFGS: 204 10:49:51 -524.962354 56.755281 BFGS: 205 10:49:51 -525.729385 55.640768 BFGS: 206 10:49:51 -526.486750 54.500733 BFGS: 207 10:49:52 -527.233841 53.345794 BFGS: 208 10:49:52 -527.968222 52.160290 BFGS: 209 10:49:52 -528.691367 50.956316 BFGS: 210 10:49:53 -529.401869 49.726364 BFGS: 211 10:49:53 -530.099347 48.480818 BFGS: 212 10:49:53 -530.783278 47.216456 BFGS: 213 10:49:54 -531.452981 45.926792 BFGS: 214 10:49:54 -532.108046 44.618111 BFGS: 215 10:49:54 -532.747140 43.294744 BFGS: 216 10:49:55 -533.370465 41.949744 BFGS: 217 10:49:55 -533.976728 40.590507 BFGS: 218 10:49:55 -534.565798 39.211687 BFGS: 219 10:49:55 -535.136435 37.819701 BFGS: 220 10:49:56 -535.688357 36.411691 BFGS: 221 10:49:56 -536.220787 35.640148 BFGS: 222 10:49:56 -536.733038 35.398885 BFGS: 223 10:49:56 -537.224308 35.134433 BFGS: 224 10:49:57 -537.694500 34.853981 BFGS: 225 10:49:57 -538.141871 34.546912 BFGS: 226 10:49:57 -538.566092 34.212726 BFGS: 227 10:49:57 -538.966755 33.858548 BFGS: 228 10:49:57 -539.342702 33.475034 BFGS: 229 10:49:58 -539.694358 33.077691 BFGS: 230 10:49:58 -540.019510 32.632962 BFGS: 231 10:49:58 -540.318499 32.166902 BFGS: 232 10:49:58 -540.589941 31.662346 BFGS: 233 10:49:58 -540.834585 31.148168 BFGS: 234 10:49:59 -541.050870 30.574332 BFGS: 235 10:49:59 -541.239956 29.960276 BFGS: 236 10:50:00 -541.402894 29.268154 BFGS: 237 10:50:00 -541.544597 28.487881 BFGS: 238 10:50:00 -541.679926 27.511758 BFGS: 239 10:50:00 -541.812057 27.339009 BFGS: 240 10:50:01 -542.061997 27.205467 BFGS: 241 10:50:01 -542.308996 26.968755 BFGS: 242 10:50:01 -542.516270 26.720161 BFGS: 243 10:50:01 -542.729699 26.430699 BFGS: 244 10:50:02 -542.970291 26.073041 BFGS: 245 10:50:02 -543.258630 25.709633 BFGS: 246 10:50:02 -543.621792 25.677098 BFGS: 247 10:50:02 -544.100963 25.434514 BFGS: 248 10:50:03 -544.768634 24.742301 BFGS: 249 10:50:03 -545.726444 23.351294 BFGS: 250 10:50:03 -546.517724 22.287649 BFGS: 251 10:50:03 -547.051991 21.396094 BFGS: 252 10:50:04 -547.503436 20.641636 BFGS: 253 10:50:04 -547.915700 19.961370 BFGS: 254 10:50:04 -548.301662 19.346037 BFGS: 255 10:50:04 -548.665111 19.130743 BFGS: 256 10:50:05 -549.008647 19.055192 BFGS: 257 10:50:05 -549.330776 18.980930 BFGS: 258 10:50:05 -549.633800 18.926535 BFGS: 259 10:50:06 -549.916589 18.859484 BFGS: 260 10:50:06 -550.181290 18.795002 BFGS: 261 10:50:06 -550.427632 18.700873 BFGS: 262 10:50:07 -550.657732 18.593467 BFGS: 263 10:50:07 -550.872286 18.452955 BFGS: 264 10:50:07 -551.072813 18.275053 BFGS: 265 10:50:08 -551.261375 18.043283 BFGS: 266 10:50:08 -551.440628 17.751931 BFGS: 267 10:50:08 -551.612299 17.375244 BFGS: 268 10:50:09 -551.780020 16.897595 BFGS: 269 10:50:09 -551.946987 16.259500 BFGS: 270 10:50:09 -552.120823 15.431743 BFGS: 271 10:50:10 -552.293439 14.255997 BFGS: 272 10:50:10 -552.415617 13.913579 BFGS: 273 10:50:10 -552.541978 13.320292 BFGS: 274 10:50:10 -552.628298 13.743284 BFGS: 275 10:50:11 -552.709837 13.443829 BFGS: 276 10:50:11 -552.792193 13.625977 BFGS: 277 10:50:11 -552.989607 14.150438 BFGS: 278 10:50:12 -553.140229 14.365365 BFGS: 279 10:50:12 -553.254834 14.709135 BFGS: 280 10:50:12 -553.366166 14.864395 BFGS: 281 10:50:12 -553.488444 15.111188 BFGS: 282 10:50:13 -553.630592 15.242701 BFGS: 283 10:50:13 -553.806917 15.485607 BFGS: 284 10:50:13 -554.028261 15.768946 BFGS: 285 10:50:13 -554.293661 16.286509 BFGS: 286 10:50:13 -554.590641 16.963757 BFGS: 287 10:50:14 -554.905788 17.832980 BFGS: 288 10:50:14 -555.231765 18.778949 BFGS: 289 10:50:14 -555.563279 19.810233 BFGS: 290 10:50:15 -555.899501 20.911986 BFGS: 291 10:50:15 -556.275100 22.095490 BFGS: 292 10:50:15 -556.711978 23.248314 BFGS: 293 10:50:16 -557.223071 24.364855 BFGS: 294 10:50:16 -557.828109 25.382621 BFGS: 295 10:50:16 -558.537393 26.289386 BFGS: 296 10:50:17 -559.374945 27.064995 BFGS: 297 10:50:17 -560.352342 27.674839 BFGS: 298 10:50:17 -561.489959 28.168007 BFGS: 299 10:50:17 -562.791917 28.471293 BFGS: 300 10:50:18 -564.278893 28.678670 BFGS: 301 10:50:18 -565.938322 28.679491 BFGS: 302 10:50:18 -567.783614 28.666112 BFGS: 303 10:50:19 -569.770753 28.343058 BFGS: 304 10:50:19 -571.913473 28.406777 BFGS: 305 10:50:19 -574.025174 28.355403 BFGS: 306 10:50:19 -576.105603 28.080183 BFGS: 307 10:50:19 -578.112529 27.506821 BFGS: 308 10:50:19 -579.984061 26.538736 BFGS: 309 10:50:20 -581.642232 25.055254 BFGS: 310 10:50:20 -582.827673 23.284584 BFGS: 311 10:50:20 -583.726660 22.244828 BFGS: 312 10:50:20 -584.592918 21.462197 BFGS: 313 10:50:20 -585.603687 20.201079 BFGS: 314 10:50:20 -586.883030 20.177153 BFGS: 315 10:50:20 -588.495030 20.169844 BFGS: 316 10:50:20 -589.985598 19.826731 BFGS: 317 10:50:20 -590.881011 21.409658 BFGS: 318 10:50:20 -591.691747 23.582347 BFGS: 319 10:50:20 -592.476051 24.591748 BFGS: 320 10:50:20 -593.220258 24.656899 BFGS: 321 10:50:21 -593.903610 24.056220 BFGS: 322 10:50:21 -594.523565 22.947114 BFGS: 323 10:50:21 -595.063974 21.587279 BFGS: 324 10:50:21 -595.493655 22.711627 BFGS: 325 10:50:21 -595.756319 23.708523 BFGS: 326 10:50:21 -595.799269 23.444511 BFGS: 327 10:50:21 -595.831639 23.092206 BFGS: 328 10:50:21 -595.850038 23.007500 BFGS: 329 10:50:21 -595.871303 23.279028 BFGS: 330 10:50:21 -595.895208 23.606417 BFGS: 331 10:50:21 -595.923228 24.104220 BFGS: 332 10:50:21 -595.950752 24.192491 BFGS: 333 10:50:22 -595.981184 24.108139 BFGS: 334 10:50:22 -596.034813 23.675763 BFGS: 335 10:50:22 -596.153407 23.697463 BFGS: 336 10:50:22 -596.421405 23.604031 BFGS: 337 10:50:22 -597.046271 23.350634 BFGS: 338 10:50:23 -598.224803 27.028418 BFGS: 339 10:50:23 -599.335766 29.511909 BFGS: 340 10:50:23 -600.453482 31.141152 BFGS: 341 10:50:23 -601.611218 32.321346 BFGS: 342 10:50:24 -602.799446 33.215922 BFGS: 343 10:50:24 -604.000321 33.906873 BFGS: 344 10:50:24 -605.208840 34.424176 BFGS: 345 10:50:24 -606.412887 34.820715 BFGS: 346 10:50:25 -607.606396 35.069153 BFGS: 347 10:50:25 -608.787014 35.219802 BFGS: 348 10:50:25 -609.954517 35.259124 BFGS: 349 10:50:25 -611.111720 35.200801 BFGS: 350 10:50:26 -612.249903 35.043450 BFGS: 351 10:50:26 -613.379070 34.794294 BFGS: 352 10:50:26 -614.493626 34.448534 BFGS: 353 10:50:26 -615.596803 34.010165 BFGS: 354 10:50:26 -616.683161 33.472840 BFGS: 355 10:50:27 -617.763865 32.845722 BFGS: 356 10:50:27 -618.820682 32.131207 BFGS: 357 10:50:27 -619.869786 31.317095 BFGS: 358 10:50:27 -620.893909 30.410262 BFGS: 359 10:50:28 -621.913568 29.396500 BFGS: 360 10:50:28 -622.896495 28.324533 BFGS: 361 10:50:28 -623.886858 27.108661 BFGS: 362 10:50:28 -624.812504 25.886419 BFGS: 363 10:50:29 -625.779645 24.421572 BFGS: 364 10:50:29 -626.619122 23.115004 BFGS: 365 10:50:29 -627.527735 21.457098 BFGS: 366 10:50:29 -628.306619 19.988845 BFGS: 367 10:50:30 -629.102402 18.883431 BFGS: 368 10:50:30 -629.820051 17.716690 BFGS: 369 10:50:30 -630.508046 16.622002 BFGS: 370 10:50:31 -631.128299 16.498247 BFGS: 371 10:50:31 -631.692319 16.250744 BFGS: 372 10:50:31 -632.179602 15.949023 BFGS: 373 10:50:31 -632.589202 15.599924 BFGS: 374 10:50:31 -632.898264 14.801081 BFGS: 375 10:50:32 -633.091442 14.350005 BFGS: 376 10:50:32 -633.166906 12.488275 BFGS: 377 10:50:32 -633.264324 11.845835 BFGS: 378 10:50:32 -633.475901 10.088561 BFGS: 379 10:50:33 -633.639266 8.869534 BFGS: 380 10:50:33 -633.788327 8.008752 BFGS: 381 10:50:33 -633.963187 7.298477 BFGS: 382 10:50:33 -634.206053 5.953651 BFGS: 383 10:50:33 -634.477030 5.016594 BFGS: 384 10:50:34 -634.758878 4.424834 BFGS: 385 10:50:34 -635.052603 4.097559 BFGS: 386 10:50:34 -635.347850 3.758556 BFGS: 387 10:50:34 -635.639752 3.409523 BFGS: 388 10:50:35 -635.921550 3.140532 BFGS: 389 10:50:35 -636.191631 2.895946 BFGS: 390 10:50:35 -636.443966 2.661864 BFGS: 391 10:50:36 -636.675782 2.606154 BFGS: 392 10:50:36 -636.886510 2.662701 BFGS: 393 10:50:36 -637.071940 2.570679 BFGS: 394 10:50:36 -637.229030 2.575104 BFGS: 395 10:50:36 -637.340357 2.200073 BFGS: 396 10:50:37 -637.416799 2.121896 BFGS: 397 10:50:37 -637.464847 1.262765 BFGS: 398 10:50:37 -637.490825 1.497729 BFGS: 399 10:50:37 -637.498629 0.417355 BFGS: 400 10:50:37 -637.501680 0.297756 BFGS: 401 10:50:37 -637.503391 0.264152 BFGS: 402 10:50:38 -637.503861 0.100303 BFGS: 403 10:50:38 -637.503910 0.024868 BFGS: 404 10:50:38 -637.503918 0.013675 BFGS: 405 10:50:38 -637.503919 0.005184 BFGS: 406 10:50:39 -637.503920 0.004300 BFGS: 407 10:50:39 -637.503920 0.002647 BFGS: 408 10:50:39 -637.503920 0.000953 BFGS: 409 10:50:39 -637.503920 0.000336 BFGS: 410 10:50:40 -637.503920 0.000191 BFGS: 411 10:50:40 -637.503920 0.000061 BFGS: 412 10:50:40 -637.503920 0.000039 BFGS: 413 10:50:40 -637.503920 0.000027 BFGS: 414 10:50:41 -637.503920 0.000015 BFGS: 415 10:50:41 -637.503920 0.000003 BFGS: 416 10:50:41 -637.503920 0.000001 BFGS: 417 10:50:41 -637.503920 0.000000 BFGS: 418 10:50:41 -637.503920 0.000000 BFGS: 419 10:50:42 -637.503920 0.000000 BFGS: 420 10:50:42 -637.503920 0.000000 BFGS: 421 10:50:42 -637.503920 0.000000 Minimization converged after 421 steps. Maximum force component: 5.064161951763569e-09 eV/Angstrom Maximum stress component: 2.8880025561283183e-10 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([[1.8454217222464508, 1.2392554291452165e-15, 1.5272006152866595], [2.8279700265143613e-16, 5.3383128614190305, 7.809835907619117e-15], [-4.024551449980962, 4.582520404702833e-16, 1.105991969182137]]) forces = [[-2.66579050e-09 -2.25215042e-10 9.39681960e-10] [-2.66579050e-09 2.25215042e-10 9.39681960e-10] [-2.66579050e-09 -2.25215042e-10 9.39681960e-10] [-2.66579050e-09 2.25215042e-10 9.39681960e-10] [ 1.23909128e-09 -9.24438251e-10 2.54854299e-09] [ 1.23909128e-09 9.24438251e-10 2.54854299e-09] [ 1.23909128e-09 -9.24438251e-10 2.54854299e-09] [ 1.23909128e-09 9.24438251e-10 2.54854299e-09] [ 3.56896688e-09 8.34710861e-11 1.57593845e-09] [ 3.56896688e-09 -8.34710861e-11 1.57593845e-09] [ 3.56896688e-09 8.34710861e-11 1.57593845e-09] [ 3.56896688e-09 -8.34710861e-11 1.57593845e-09] [-2.14226441e-09 1.72431005e-09 -5.06416195e-09] [-2.14226441e-09 -1.72431005e-09 -5.06416195e-09] [-2.14226441e-09 1.72431005e-09 -5.06416195e-09] [-2.14226441e-09 -1.72431005e-09 -5.06416195e-09]] stress = [-8.57049914e-11 -2.88800256e-10 6.53286540e-11 -1.27391019e-24 1.90784547e-10 -3.85807893e-25] energy per atom = -39.84399498658502 =============================================== 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.