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 16:08:16 -149.377546 24.2430 BFGS: 1 16:08:16 -145.857266 48.5048 BFGS: 2 16:08:16 -149.720452 41.8220 BFGS: 3 16:08:16 -152.973461 38.9960 BFGS: 4 16:08:16 -156.883019 34.5918 BFGS: 5 16:08:17 -160.777081 29.0133 BFGS: 6 16:08:17 -165.003950 24.7897 BFGS: 7 16:08:17 -169.380540 20.0187 BFGS: 8 16:08:17 -173.113764 12.0349 BFGS: 9 16:08:17 -176.428378 7.2146 BFGS: 10 16:08:17 -177.883780 6.1868 BFGS: 11 16:08:17 -178.950563 7.0743 BFGS: 12 16:08:17 -179.914535 7.8723 BFGS: 13 16:08:17 -180.858415 8.5123 BFGS: 14 16:08:17 -181.822323 9.1110 BFGS: 15 16:08:17 -182.878309 9.6768 BFGS: 16 16:08:17 -184.091152 10.2310 BFGS: 17 16:08:17 -185.509589 10.8252 BFGS: 18 16:08:17 -187.143160 11.4098 BFGS: 19 16:08:17 -188.969137 11.9792 BFGS: 20 16:08:17 -190.941070 12.5221 BFGS: 21 16:08:17 -193.005156 13.0311 BFGS: 22 16:08:17 -195.115569 13.4932 BFGS: 23 16:08:17 -197.241512 13.9208 BFGS: 24 16:08:17 -199.360277 14.3200 BFGS: 25 16:08:17 -201.465543 14.6957 BFGS: 26 16:08:17 -203.560255 15.0534 BFGS: 27 16:08:17 -205.658392 15.3984 BFGS: 28 16:08:17 -207.783093 15.7439 BFGS: 29 16:08:17 -209.968509 16.1122 BFGS: 30 16:08:17 -212.188541 16.4931 BFGS: 31 16:08:18 -214.332863 16.8729 BFGS: 32 16:08:18 -216.439943 17.2649 BFGS: 33 16:08:18 -218.541814 17.6652 BFGS: 34 16:08:18 -220.693861 18.1080 BFGS: 35 16:08:18 -222.937102 18.5608 BFGS: 36 16:08:18 -225.312684 19.0281 BFGS: 37 16:08:18 -227.857513 19.5322 BFGS: 38 16:08:18 -230.618390 20.0738 BFGS: 39 16:08:18 -233.634552 20.6293 BFGS: 40 16:08:18 -236.980777 21.2213 BFGS: 41 16:08:18 -240.710273 21.7955 BFGS: 42 16:08:18 -244.933637 22.3774 BFGS: 43 16:08:18 -249.713210 22.8847 BFGS: 44 16:08:18 -255.174421 23.2946 BFGS: 45 16:08:18 -261.222021 23.4707 BFGS: 46 16:08:18 -267.485459 23.2732 BFGS: 47 16:08:18 -271.766161 22.9142 BFGS: 48 16:08:19 -274.886850 22.5706 BFGS: 49 16:08:19 -277.753597 22.2275 BFGS: 50 16:08:19 -280.344619 21.9193 BFGS: 51 16:08:19 -282.912429 21.6062 BFGS: 52 16:08:19 -285.374317 21.3211 BFGS: 53 16:08:19 -287.858151 21.0076 BFGS: 54 16:08:19 -290.336759 20.6814 BFGS: 55 16:08:19 -292.833709 20.5988 BFGS: 56 16:08:19 -295.329732 20.6366 BFGS: 57 16:08:19 -298.150215 20.7410 BFGS: 58 16:08:19 -300.812040 20.8044 BFGS: 59 16:08:19 -303.406258 20.7612 BFGS: 60 16:08:19 -305.922283 20.4731 BFGS: 61 16:08:19 -308.612503 20.7920 BFGS: 62 16:08:19 -311.283293 21.1179 BFGS: 63 16:08:19 -313.948725 21.3831 BFGS: 64 16:08:20 -316.631810 21.6673 BFGS: 65 16:08:20 -319.288381 21.8929 BFGS: 66 16:08:20 -321.919521 22.0452 BFGS: 67 16:08:20 -324.498201 22.0769 BFGS: 68 16:08:20 -326.998816 21.9392 BFGS: 69 16:08:20 -329.426374 21.6221 BFGS: 70 16:08:20 -331.777074 21.0870 BFGS: 71 16:08:20 -334.088724 20.3488 BFGS: 72 16:08:20 -336.344949 20.6974 BFGS: 73 16:08:20 -338.340430 21.5641 BFGS: 74 16:08:20 -340.155863 22.1936 BFGS: 75 16:08:20 -341.822409 22.9600 BFGS: 76 16:08:20 -343.443223 23.2839 BFGS: 77 16:08:20 -344.989408 23.9746 BFGS: 78 16:08:20 -346.528644 24.4942 BFGS: 79 16:08:20 -348.071728 25.0016 BFGS: 80 16:08:20 -349.628136 25.5157 BFGS: 81 16:08:20 -351.186047 26.0137 BFGS: 82 16:08:20 -352.744783 26.5063 BFGS: 83 16:08:21 -354.340980 26.8308 BFGS: 84 16:08:21 -355.918451 27.1785 BFGS: 85 16:08:21 -357.489315 27.5208 BFGS: 86 16:08:21 -359.054308 27.7731 BFGS: 87 16:08:21 -360.613646 28.5117 BFGS: 88 16:08:21 -362.164470 30.0632 BFGS: 89 16:08:21 -363.709505 31.7513 BFGS: 90 16:08:21 -365.245652 33.5026 BFGS: 91 16:08:21 -366.787065 35.4442 BFGS: 92 16:08:21 -368.326261 37.5489 BFGS: 93 16:08:21 -369.864507 39.7477 BFGS: 94 16:08:21 -371.397798 42.0362 BFGS: 95 16:08:21 -372.927996 44.3745 BFGS: 96 16:08:21 -374.432947 46.9395 BFGS: 97 16:08:21 -375.946338 49.1945 BFGS: 98 16:08:21 -377.408437 52.2426 BFGS: 99 16:08:21 -378.888246 54.3516 BFGS: 100 16:08:21 -380.315345 57.3037 BFGS: 101 16:08:22 -381.729365 59.6975 BFGS: 102 16:08:22 -383.109298 62.3744 BFGS: 103 16:08:22 -384.465313 64.8155 BFGS: 104 16:08:22 -385.800519 67.2935 BFGS: 105 16:08:22 -387.114503 69.6791 BFGS: 106 16:08:22 -388.419755 72.0099 BFGS: 107 16:08:22 -389.711503 74.3261 BFGS: 108 16:08:22 -390.999224 76.5937 BFGS: 109 16:08:22 -392.282673 78.8687 BFGS: 110 16:08:22 -393.565106 81.1124 BFGS: 111 16:08:22 -394.844837 83.3828 BFGS: 112 16:08:22 -396.122417 85.6000 BFGS: 113 16:08:22 -397.396388 87.8823 BFGS: 114 16:08:22 -398.673359 90.0791 BFGS: 115 16:08:22 -399.940397 92.3581 BFGS: 116 16:08:22 -401.214629 94.4752 BFGS: 117 16:08:23 -402.475722 96.7438 BFGS: 118 16:08:23 -403.743603 98.7852 BFGS: 119 16:08:23 -405.000981 101.0270 BFGS: 120 16:08:23 -406.264971 102.9827 BFGS: 121 16:08:23 -407.518205 105.2280 BFGS: 122 16:08:23 -408.777606 107.0190 BFGS: 123 16:08:23 -410.024466 109.2698 BFGS: 124 16:08:23 -411.276417 110.9100 BFGS: 125 16:08:23 -412.521541 113.0879 BFGS: 126 16:08:23 -413.765746 114.6546 BFGS: 127 16:08:23 -415.012168 116.5453 BFGS: 128 16:08:23 -416.246049 118.2814 BFGS: 129 16:08:23 -417.499783 119.6597 BFGS: 130 16:08:23 -418.736302 121.5387 BFGS: 131 16:08:23 -419.995903 122.5178 BFGS: 132 16:08:24 -421.254228 124.2639 BFGS: 133 16:08:24 -422.525995 125.0960 BFGS: 134 16:08:24 -423.820043 126.4891 BFGS: 135 16:08:24 -425.123505 127.2070 BFGS: 136 16:08:24 -426.471100 128.1666 BFGS: 137 16:08:24 -427.810121 128.7441 BFGS: 138 16:08:24 -429.222128 129.2209 BFGS: 139 16:08:24 -430.594627 129.6585 BFGS: 140 16:08:24 -432.080312 129.5805 BFGS: 141 16:08:24 -433.502485 129.7978 BFGS: 142 16:08:24 -435.049321 129.2682 BFGS: 143 16:08:24 -436.548202 129.0674 BFGS: 144 16:08:25 -438.153005 128.1998 BFGS: 145 16:08:25 -439.750823 127.4871 BFGS: 146 16:08:25 -441.427102 126.2594 BFGS: 147 16:08:25 -443.126909 125.0315 BFGS: 148 16:08:25 -444.885440 123.4393 BFGS: 149 16:08:25 -446.687081 121.7426 BFGS: 150 16:08:25 -448.563965 119.7091 BFGS: 151 16:08:25 -450.493288 117.5281 BFGS: 152 16:08:25 -452.495186 115.0861 BFGS: 153 16:08:25 -454.555519 112.4628 BFGS: 154 16:08:25 -456.695216 109.6064 BFGS: 155 16:08:25 -458.891165 106.6011 BFGS: 156 16:08:25 -461.166976 103.3911 BFGS: 157 16:08:25 -463.489734 100.0401 BFGS: 158 16:08:26 -465.839716 96.5653 BFGS: 159 16:08:26 -468.168184 93.0410 BFGS: 160 16:08:26 -470.494538 89.4390 BFGS: 161 16:08:26 -472.817173 86.2448 BFGS: 162 16:08:26 -475.151385 84.9457 BFGS: 163 16:08:26 -477.454076 83.6537 BFGS: 164 16:08:26 -479.718288 82.4167 BFGS: 165 16:08:26 -481.910015 81.2034 BFGS: 166 16:08:26 -484.064046 80.0503 BFGS: 167 16:08:26 -486.102259 78.8701 BFGS: 168 16:08:26 -488.116425 77.8075 BFGS: 169 16:08:26 -489.936705 76.6034 BFGS: 170 16:08:26 -491.768668 75.6194 BFGS: 171 16:08:27 -493.353039 74.3457 BFGS: 172 16:08:27 -494.924284 73.2898 BFGS: 173 16:08:27 -496.306075 73.0626 BFGS: 174 16:08:27 -497.625391 73.8582 BFGS: 175 16:08:27 -498.839308 74.3177 BFGS: 176 16:08:27 -499.992476 74.7107 BFGS: 177 16:08:27 -501.090053 74.8694 BFGS: 178 16:08:27 -502.143071 74.9585 BFGS: 179 16:08:27 -503.168572 74.8482 BFGS: 180 16:08:27 -504.159240 74.7178 BFGS: 181 16:08:27 -505.137738 74.4280 BFGS: 182 16:08:27 -506.089047 74.1355 BFGS: 183 16:08:28 -507.036049 73.7049 BFGS: 184 16:08:28 -507.960856 73.2908 BFGS: 185 16:08:28 -508.884626 72.7549 BFGS: 186 16:08:28 -509.790501 72.2376 BFGS: 187 16:08:28 -510.695674 71.6209 BFGS: 188 16:08:28 -511.586902 71.0141 BFGS: 189 16:08:28 -512.476385 70.3292 BFGS: 190 16:08:28 -513.354735 69.6568 BFGS: 191 16:08:28 -514.230365 68.9067 BFGS: 192 16:08:28 -515.096736 68.1580 BFGS: 193 16:08:28 -515.958405 67.3523 BFGS: 194 16:08:28 -516.812908 66.5321 BFGS: 195 16:08:29 -517.661635 65.6699 BFGS: 196 16:08:29 -518.502972 64.7893 BFGS: 197 16:08:29 -519.338034 63.8721 BFGS: 198 16:08:29 -520.165349 62.9401 BFGS: 199 16:08:29 -520.985735 61.9685 BFGS: 200 16:08:29 -521.798001 60.9782 BFGS: 201 16:08:29 -522.602365 59.9573 BFGS: 202 16:08:29 -523.397813 58.9146 BFGS: 203 16:08:29 -524.184704 57.8508 BFGS: 204 16:08:29 -524.962354 56.7553 BFGS: 205 16:08:29 -525.729385 55.6408 BFGS: 206 16:08:29 -526.486750 54.5007 BFGS: 207 16:08:30 -527.233841 53.3458 BFGS: 208 16:08:30 -527.968222 52.1603 BFGS: 209 16:08:30 -528.691367 50.9563 BFGS: 210 16:08:30 -529.401869 49.7264 BFGS: 211 16:08:30 -530.099347 48.4808 BFGS: 212 16:08:30 -530.783278 47.2165 BFGS: 213 16:08:30 -531.452981 45.9268 BFGS: 214 16:08:30 -532.108046 44.6181 BFGS: 215 16:08:30 -532.747140 43.2947 BFGS: 216 16:08:30 -533.370465 41.9497 BFGS: 217 16:08:30 -533.976728 40.5905 BFGS: 218 16:08:30 -534.565798 39.2117 BFGS: 219 16:08:30 -535.136435 37.8197 BFGS: 220 16:08:31 -535.688357 36.4117 BFGS: 221 16:08:31 -536.220787 35.6401 BFGS: 222 16:08:31 -536.733038 35.3989 BFGS: 223 16:08:31 -537.224308 35.1344 BFGS: 224 16:08:31 -537.694500 34.8540 BFGS: 225 16:08:31 -538.141871 34.5469 BFGS: 226 16:08:31 -538.566092 34.2127 BFGS: 227 16:08:31 -538.966755 33.8585 BFGS: 228 16:08:31 -539.342702 33.4750 BFGS: 229 16:08:31 -539.694358 33.0777 BFGS: 230 16:08:31 -540.019510 32.6330 BFGS: 231 16:08:31 -540.318499 32.1669 BFGS: 232 16:08:31 -540.589941 31.6623 BFGS: 233 16:08:32 -540.834585 31.1482 BFGS: 234 16:08:32 -541.050870 30.5743 BFGS: 235 16:08:32 -541.239956 29.9603 BFGS: 236 16:08:32 -541.402894 29.2682 BFGS: 237 16:08:32 -541.544597 28.4879 BFGS: 238 16:08:32 -541.679926 27.5118 BFGS: 239 16:08:32 -541.812057 27.3390 BFGS: 240 16:08:32 -542.061997 27.2055 BFGS: 241 16:08:32 -542.308996 26.9688 BFGS: 242 16:08:32 -542.516270 26.7202 BFGS: 243 16:08:32 -542.729699 26.4307 BFGS: 244 16:08:32 -542.970291 26.0730 BFGS: 245 16:08:32 -543.258630 25.7096 BFGS: 246 16:08:33 -543.621792 25.6771 BFGS: 247 16:08:33 -544.100963 25.4345 BFGS: 248 16:08:33 -544.768634 24.7423 BFGS: 249 16:08:33 -545.726444 23.3513 BFGS: 250 16:08:33 -546.517724 22.2876 BFGS: 251 16:08:33 -547.051991 21.3961 BFGS: 252 16:08:33 -547.503436 20.6416 BFGS: 253 16:08:33 -547.915700 19.9614 BFGS: 254 16:08:33 -548.301662 19.3460 BFGS: 255 16:08:33 -548.665111 19.1307 BFGS: 256 16:08:33 -549.008647 19.0552 BFGS: 257 16:08:33 -549.330776 18.9809 BFGS: 258 16:08:33 -549.633800 18.9265 BFGS: 259 16:08:34 -549.916589 18.8595 BFGS: 260 16:08:34 -550.181290 18.7950 BFGS: 261 16:08:34 -550.427632 18.7009 BFGS: 262 16:08:34 -550.657732 18.5935 BFGS: 263 16:08:34 -550.872286 18.4530 BFGS: 264 16:08:34 -551.072813 18.2751 BFGS: 265 16:08:34 -551.261375 18.0433 BFGS: 266 16:08:34 -551.440628 17.7519 BFGS: 267 16:08:34 -551.612299 17.3752 BFGS: 268 16:08:34 -551.780020 16.8976 BFGS: 269 16:08:34 -551.946987 16.2595 BFGS: 270 16:08:34 -552.120823 15.4317 BFGS: 271 16:08:34 -552.293439 14.2560 BFGS: 272 16:08:35 -552.415617 13.9136 BFGS: 273 16:08:35 -552.541978 13.3203 BFGS: 274 16:08:35 -552.628298 13.7433 BFGS: 275 16:08:35 -552.709837 13.4438 BFGS: 276 16:08:35 -552.792193 13.6260 BFGS: 277 16:08:35 -552.989607 14.1504 BFGS: 278 16:08:35 -553.140229 14.3654 BFGS: 279 16:08:35 -553.254834 14.7091 BFGS: 280 16:08:35 -553.366166 14.8644 BFGS: 281 16:08:35 -553.488444 15.1112 BFGS: 282 16:08:35 -553.630592 15.2427 BFGS: 283 16:08:35 -553.806917 15.4856 BFGS: 284 16:08:35 -554.028261 15.7689 BFGS: 285 16:08:36 -554.293661 16.2865 BFGS: 286 16:08:36 -554.590641 16.9638 BFGS: 287 16:08:36 -554.905788 17.8330 BFGS: 288 16:08:36 -555.231765 18.7789 BFGS: 289 16:08:36 -555.563279 19.8102 BFGS: 290 16:08:36 -555.899501 20.9120 BFGS: 291 16:08:36 -556.275100 22.0955 BFGS: 292 16:08:36 -556.711978 23.2483 BFGS: 293 16:08:36 -557.223071 24.3649 BFGS: 294 16:08:36 -557.828109 25.3826 BFGS: 295 16:08:36 -558.537393 26.2894 BFGS: 296 16:08:36 -559.374945 27.0650 BFGS: 297 16:08:37 -560.352342 27.6748 BFGS: 298 16:08:37 -561.489959 28.1680 BFGS: 299 16:08:37 -562.791917 28.4713 BFGS: 300 16:08:37 -564.278893 28.6787 BFGS: 301 16:08:37 -565.938322 28.6795 BFGS: 302 16:08:37 -567.783614 28.6661 BFGS: 303 16:08:37 -569.770753 28.3431 BFGS: 304 16:08:37 -571.913473 28.4068 BFGS: 305 16:08:37 -574.025174 28.3554 BFGS: 306 16:08:37 -576.105603 28.0802 BFGS: 307 16:08:37 -578.112529 27.5068 BFGS: 308 16:08:38 -579.984061 26.5387 BFGS: 309 16:08:38 -581.642232 25.0553 BFGS: 310 16:08:38 -582.827673 23.2846 BFGS: 311 16:08:38 -583.726660 22.2448 BFGS: 312 16:08:38 -584.592918 21.4622 BFGS: 313 16:08:38 -585.603687 20.2011 BFGS: 314 16:08:38 -586.883030 20.1772 BFGS: 315 16:08:38 -588.495030 20.1698 BFGS: 316 16:08:38 -589.985598 19.8267 BFGS: 317 16:08:38 -590.881011 21.4097 BFGS: 318 16:08:38 -591.691747 23.5823 BFGS: 319 16:08:39 -592.476051 24.5917 BFGS: 320 16:08:39 -593.220258 24.6569 BFGS: 321 16:08:39 -593.903610 24.0562 BFGS: 322 16:08:39 -594.523565 22.9471 BFGS: 323 16:08:39 -595.063974 21.5873 BFGS: 324 16:08:39 -595.493655 22.7116 BFGS: 325 16:08:39 -595.756319 23.7085 BFGS: 326 16:08:39 -595.799269 23.4445 BFGS: 327 16:08:39 -595.831639 23.0922 BFGS: 328 16:08:39 -595.850038 23.0075 BFGS: 329 16:08:39 -595.871303 23.2790 BFGS: 330 16:08:39 -595.895208 23.6064 BFGS: 331 16:08:40 -595.923228 24.1042 BFGS: 332 16:08:40 -595.950752 24.1925 BFGS: 333 16:08:40 -595.981184 24.1081 BFGS: 334 16:08:40 -596.034813 23.6758 BFGS: 335 16:08:40 -596.153407 23.6975 BFGS: 336 16:08:40 -596.421405 23.6040 BFGS: 337 16:08:40 -597.046271 23.3506 BFGS: 338 16:08:40 -598.224803 27.0284 BFGS: 339 16:08:40 -599.335766 29.5119 BFGS: 340 16:08:40 -600.453482 31.1412 BFGS: 341 16:08:40 -601.611218 32.3213 BFGS: 342 16:08:40 -602.799446 33.2159 BFGS: 343 16:08:41 -604.000321 33.9069 BFGS: 344 16:08:41 -605.208840 34.4242 BFGS: 345 16:08:41 -606.412887 34.8207 BFGS: 346 16:08:41 -607.606396 35.0692 BFGS: 347 16:08:41 -608.787014 35.2198 BFGS: 348 16:08:41 -609.954517 35.2591 BFGS: 349 16:08:41 -611.111720 35.2008 BFGS: 350 16:08:41 -612.249903 35.0435 BFGS: 351 16:08:41 -613.379070 34.7943 BFGS: 352 16:08:41 -614.493626 34.4485 BFGS: 353 16:08:41 -615.596803 34.0102 BFGS: 354 16:08:41 -616.683161 33.4728 BFGS: 355 16:08:42 -617.763865 32.8457 BFGS: 356 16:08:42 -618.820682 32.1312 BFGS: 357 16:08:42 -619.869786 31.3171 BFGS: 358 16:08:42 -620.893909 30.4103 BFGS: 359 16:08:42 -621.913568 29.3965 BFGS: 360 16:08:42 -622.896495 28.3245 BFGS: 361 16:08:42 -623.886858 27.1087 BFGS: 362 16:08:42 -624.812504 25.8864 BFGS: 363 16:08:42 -625.779645 24.4216 BFGS: 364 16:08:42 -626.619122 23.1150 BFGS: 365 16:08:42 -627.527735 21.4571 BFGS: 366 16:08:43 -628.306619 19.9888 BFGS: 367 16:08:43 -629.102402 18.8834 BFGS: 368 16:08:43 -629.820051 17.7167 BFGS: 369 16:08:43 -630.508046 16.6220 BFGS: 370 16:08:43 -631.128299 16.4982 BFGS: 371 16:08:43 -631.692319 16.2507 BFGS: 372 16:08:43 -632.179602 15.9490 BFGS: 373 16:08:43 -632.589202 15.5999 BFGS: 374 16:08:43 -632.898264 14.8011 BFGS: 375 16:08:43 -633.091442 14.3500 BFGS: 376 16:08:43 -633.166906 12.4883 BFGS: 377 16:08:43 -633.264324 11.8458 BFGS: 378 16:08:44 -633.475901 10.0886 BFGS: 379 16:08:44 -633.639266 8.8695 BFGS: 380 16:08:44 -633.788327 8.0088 BFGS: 381 16:08:44 -633.963187 7.2985 BFGS: 382 16:08:44 -634.206053 5.9537 BFGS: 383 16:08:44 -634.477030 5.0166 BFGS: 384 16:08:44 -634.758878 4.4248 BFGS: 385 16:08:44 -635.052603 4.0976 BFGS: 386 16:08:44 -635.347850 3.7586 BFGS: 387 16:08:44 -635.639752 3.4095 BFGS: 388 16:08:44 -635.921550 3.1405 BFGS: 389 16:08:44 -636.191631 2.8959 BFGS: 390 16:08:44 -636.443966 2.6619 BFGS: 391 16:08:45 -636.675782 2.6062 BFGS: 392 16:08:45 -636.886510 2.6627 BFGS: 393 16:08:45 -637.071940 2.5707 BFGS: 394 16:08:45 -637.229030 2.5751 BFGS: 395 16:08:45 -637.340357 2.2001 BFGS: 396 16:08:45 -637.416799 2.1219 BFGS: 397 16:08:45 -637.464847 1.2628 BFGS: 398 16:08:45 -637.490825 1.4977 BFGS: 399 16:08:45 -637.498629 0.4174 BFGS: 400 16:08:45 -637.501680 0.2978 BFGS: 401 16:08:45 -637.503391 0.2642 BFGS: 402 16:08:45 -637.503861 0.1003 BFGS: 403 16:08:46 -637.503910 0.0249 BFGS: 404 16:08:46 -637.503918 0.0137 BFGS: 405 16:08:46 -637.503919 0.0052 BFGS: 406 16:08:46 -637.503920 0.0043 BFGS: 407 16:08:46 -637.503920 0.0026 BFGS: 408 16:08:46 -637.503920 0.0010 BFGS: 409 16:08:46 -637.503920 0.0003 BFGS: 410 16:08:46 -637.503920 0.0002 BFGS: 411 16:08:46 -637.503920 0.0001 BFGS: 412 16:08:46 -637.503920 0.0000 BFGS: 413 16:08:46 -637.503920 0.0000 BFGS: 414 16:08:46 -637.503920 0.0000 BFGS: 415 16:08:46 -637.503920 0.0000 BFGS: 416 16:08:47 -637.503920 0.0000 BFGS: 417 16:08:47 -637.503920 0.0000 BFGS: 418 16:08:47 -637.503920 0.0000 BFGS: 419 16:08:47 -637.503920 0.0000 BFGS: 420 16:08:47 -637.503920 0.0000 BFGS: 421 16:08:47 -637.503920 0.0000 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.