element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 04:26:53 -39.117180 6.5015 BFGS: 1 04:26:53 -39.403451 7.7781 BFGS: 2 04:26:53 -39.315091 0.8621 BFGS: 3 04:26:53 -39.864135 4.0633 BFGS: 4 04:26:53 -41.552968 4.6334 BFGS: 5 04:26:53 -44.577499 12.0174 BFGS: 6 04:26:53 -44.249587 2.6593 BFGS: 7 04:26:54 -47.115184 4.0222 BFGS: 8 04:26:54 -49.492438 9.5386 BFGS: 9 04:26:54 -53.492060 23.6028 BFGS: 10 04:26:54 -56.646336 24.2722 BFGS: 11 04:26:54 -60.179550 17.3220 BFGS: 12 04:26:54 -64.260175 12.8802 BFGS: 13 04:26:54 -68.062088 9.8957 BFGS: 14 04:26:54 -70.127247 10.0898 BFGS: 15 04:26:54 -70.667702 15.8012 BFGS: 16 04:26:54 -72.593399 50.9296 BFGS: 17 04:26:55 -69.994765 3.5787 BFGS: 18 04:26:55 -70.959835 1.3170 BFGS: 19 04:26:55 -71.175206 1.7087 BFGS: 20 04:26:55 -71.896043 2.9754 BFGS: 21 04:26:55 -72.281798 6.1764 BFGS: 22 04:26:55 -73.237932 10.9363 BFGS: 23 04:26:55 -74.948176 39.4192 BFGS: 24 04:26:55 -74.104947 1.3431 BFGS: 25 04:26:55 -74.468621 1.4359 BFGS: 26 04:26:56 -75.298767 21.2328 BFGS: 27 04:26:56 -74.803341 42.1688 BFGS: 28 04:26:56 -67.447236 16.4290 BFGS: 29 04:26:56 -75.334290 22.2996 BFGS: 30 04:26:56 -75.262292 2.7705 BFGS: 31 04:26:56 -75.417134 2.5363 BFGS: 32 04:26:56 -76.859017 31.5017 BFGS: 33 04:26:56 -75.472468 24.0669 BFGS: 34 04:26:57 -75.046812 27.6745 BFGS: 35 04:26:57 -74.245624 15.2962 BFGS: 36 04:26:57 -75.365560 7.7298 BFGS: 37 04:26:57 -75.234947 1.9882 BFGS: 38 04:26:57 -75.394058 2.0432 BFGS: 39 04:26:57 -75.585213 2.6112 BFGS: 40 04:26:57 -75.785946 3.1288 BFGS: 41 04:26:57 -76.019259 9.4541 BFGS: 42 04:26:58 -76.509190 5.2475 BFGS: 43 04:26:58 -75.946095 6.1126 BFGS: 44 04:26:58 -76.143912 9.1336 BFGS: 45 04:26:58 -76.936626 28.7397 BFGS: 46 04:26:58 -76.585518 19.7895 BFGS: 47 04:26:58 -77.235722 24.5033 BFGS: 48 04:26:58 -76.507598 7.7382 BFGS: 49 04:26:58 -76.862571 14.5444 BFGS: 50 04:26:58 -76.977688 13.5398 BFGS: 51 04:26:59 -77.482564 17.8142 BFGS: 52 04:26:59 -77.804698 24.6161 BFGS: 53 04:26:59 -77.917894 9.9595 BFGS: 54 04:26:59 -77.774550 13.5088 BFGS: 55 04:26:59 -78.570220 25.5956 BFGS: 56 04:26:59 -78.947644 28.2433 BFGS: 57 04:26:59 -76.594947 4.8491 BFGS: 58 04:26:59 -77.807431 26.9935 BFGS: 59 04:26:59 -79.209590 21.5369 BFGS: 60 04:27:00 -79.506525 12.8902 BFGS: 61 04:27:00 -78.924091 19.5466 BFGS: 62 04:27:00 -78.619018 25.0838 BFGS: 63 04:27:00 -79.500903 11.5758 BFGS: 64 04:27:00 -78.326228 30.7670 BFGS: 65 04:27:00 -81.238743 47.6960 BFGS: 66 04:27:00 -78.645042 19.1406 BFGS: 67 04:27:00 -79.503587 21.2806 BFGS: 68 04:27:00 -79.745667 26.9104 BFGS: 69 04:27:01 -80.346950 27.3030 BFGS: 70 04:27:01 -78.428026 25.7808 BFGS: 71 04:27:01 -79.034408 11.9902 BFGS: 72 04:27:01 -79.237779 25.3440 BFGS: 73 04:27:01 -79.806896 33.9600 BFGS: 74 04:27:01 -80.967791 34.5457 BFGS: 75 04:27:01 -80.871801 45.0454 BFGS: 76 04:27:01 -81.713805 13.8277 BFGS: 77 04:27:02 -81.622413 29.0959 BFGS: 78 04:27:02 -81.793079 7.2916 BFGS: 79 04:27:02 -81.801207 7.8238 BFGS: 80 04:27:02 -81.819039 4.3809 BFGS: 81 04:27:02 -81.826183 2.7964 BFGS: 82 04:27:02 -81.874356 7.5557 BFGS: 83 04:27:02 -81.943608 14.4799 BFGS: 84 04:27:02 -81.999013 11.6063 BFGS: 85 04:27:03 -82.015792 2.8431 BFGS: 86 04:27:03 -82.018743 2.3188 BFGS: 87 04:27:03 -82.021202 3.6319 BFGS: 88 04:27:03 -82.024639 4.5807 BFGS: 89 04:27:03 -82.054340 9.9323 BFGS: 90 04:27:03 -82.100509 14.1051 BFGS: 91 04:27:03 -82.206469 15.8157 BFGS: 92 04:27:03 -82.280141 9.4543 BFGS: 93 04:27:04 -82.300840 5.5111 BFGS: 94 04:27:04 -82.310342 1.4475 BFGS: 95 04:27:04 -82.311261 0.7603 BFGS: 96 04:27:04 -82.311501 0.5885 BFGS: 97 04:27:04 -82.311602 0.5374 BFGS: 98 04:27:04 -82.311930 1.0017 BFGS: 99 04:27:04 -82.312727 1.8408 BFGS: 100 04:27:04 -82.315205 3.5834 BFGS: 101 04:27:05 -82.321540 6.0464 BFGS: 102 04:27:05 -82.338766 10.0295 BFGS: 103 04:27:05 -82.384439 15.1581 BFGS: 104 04:27:05 -82.408744 23.3919 BFGS: 105 04:27:05 -82.878129 19.1237 BFGS: 106 04:27:05 -83.566156 47.6600 BFGS: 107 04:27:05 -78.976448 47.9660 BFGS: 108 04:27:05 -79.656429 24.8140 BFGS: 109 04:27:06 -78.798785 35.1106 BFGS: 110 04:27:06 -81.902968 29.7174 BFGS: 111 04:27:06 -83.031086 35.6288 BFGS: 112 04:27:06 -81.865003 53.7610 BFGS: 113 04:27:06 -82.421723 55.9165 BFGS: 114 04:27:06 -83.384645 25.9416 BFGS: 115 04:27:06 -81.111168 54.2090 BFGS: 116 04:27:06 -82.497550 45.4639 BFGS: 117 04:27:07 -77.944489 27.7146 BFGS: 118 04:27:07 -80.085802 30.2197 BFGS: 119 04:27:07 -79.793594 34.6672 BFGS: 120 04:27:07 -83.132071 19.5548 BFGS: 121 04:27:07 -78.233491 29.5088 BFGS: 122 04:27:07 -81.513904 59.5851 BFGS: 123 04:27:07 -77.824870 19.1781 BFGS: 124 04:27:07 -80.898894 36.5287 BFGS: 125 04:27:07 -77.271690 26.3423 BFGS: 126 04:27:08 -82.054294 64.6157 BFGS: 127 04:27:08 -76.982290 9.1614 BFGS: 128 04:27:08 -78.968304 24.0511 BFGS: 129 04:27:08 -81.006002 36.2647 BFGS: 130 04:27:08 -82.045582 64.4691 BFGS: 131 04:27:08 -82.419219 34.5132 BFGS: 132 04:27:08 -83.435593 23.9971 BFGS: 133 04:27:08 -83.162647 64.6478 BFGS: 134 04:27:08 -83.731649 36.6983 BFGS: 135 04:27:09 -83.969261 12.1078 BFGS: 136 04:27:09 -84.107497 12.6040 BFGS: 137 04:27:09 -84.144373 6.6355 BFGS: 138 04:27:09 -84.159731 6.1962 BFGS: 139 04:27:09 -84.168859 6.3268 BFGS: 140 04:27:09 -84.180947 8.5344 BFGS: 141 04:27:09 -84.184183 8.2692 BFGS: 142 04:27:09 -84.192282 10.8186 BFGS: 143 04:27:10 -84.194616 10.3680 BFGS: 144 04:27:10 -84.228075 6.6452 BFGS: 145 04:27:10 -84.233023 6.3677 BFGS: 146 04:27:10 -84.236842 7.1614 BFGS: 147 04:27:10 -84.238075 7.2678 BFGS: 148 04:27:10 -84.240106 8.7454 BFGS: 149 04:27:10 -84.240506 8.4603 BFGS: 150 04:27:10 -84.240810 8.4759 BFGS: 151 04:27:10 -84.240925 8.6935 BFGS: 152 04:27:11 -84.240962 8.8408 BFGS: 153 04:27:11 -84.240975 8.8959 BFGS: 154 04:27:11 -84.240988 8.9931 BFGS: 155 04:27:11 -84.240993 8.9937 BFGS: 156 04:27:11 -84.241359 9.0469 BFGS: 157 04:27:11 -84.242154 9.1221 BFGS: 158 04:27:11 -84.244465 9.2717 BFGS: 159 04:27:11 -84.250466 10.5898 BFGS: 160 04:27:11 -84.266458 13.2645 BFGS: 161 04:27:12 -84.304376 17.5115 BFGS: 162 04:27:12 -84.372424 21.6945 BFGS: 163 04:27:12 -84.476452 19.8830 BFGS: 164 04:27:12 -84.564875 6.6984 BFGS: 165 04:27:12 -84.570934 5.7346 BFGS: 166 04:27:12 -84.571384 6.1126 BFGS: 167 04:27:12 -84.571432 6.1426 BFGS: 168 04:27:12 -84.571448 6.1013 BFGS: 169 04:27:12 -84.571492 6.0030 BFGS: 170 04:27:13 -84.571565 5.9338 BFGS: 171 04:27:13 -84.571811 5.7416 BFGS: 172 04:27:13 -84.572415 5.5430 BFGS: 173 04:27:13 -84.574079 5.8892 BFGS: 174 04:27:13 -84.578432 6.8463 BFGS: 175 04:27:13 -84.589899 8.4600 BFGS: 176 04:27:13 -84.618828 11.4474 BFGS: 177 04:27:14 -84.661866 13.9171 BFGS: 178 04:27:14 -84.707471 15.2984 BFGS: 179 04:27:14 -84.759667 15.0453 BFGS: 180 04:27:14 -84.822633 12.8586 BFGS: 181 04:27:14 -84.897859 8.8006 BFGS: 182 04:27:14 -84.936256 9.4947 BFGS: 183 04:27:14 -84.975471 10.9172 BFGS: 184 04:27:15 -84.974114 6.9767 BFGS: 185 04:27:15 -85.011717 6.6877 BFGS: 186 04:27:15 -85.020306 8.7446 BFGS: 187 04:27:15 -85.026875 7.3445 BFGS: 188 04:27:15 -85.033255 6.4964 BFGS: 189 04:27:15 -85.039069 6.7968 BFGS: 190 04:27:15 -85.044138 6.8131 BFGS: 191 04:27:15 -85.047236 6.6415 BFGS: 192 04:27:16 -85.049190 6.2455 BFGS: 193 04:27:16 -85.047223 5.5167 BFGS: 194 04:27:16 -85.050456 5.3978 BFGS: 195 04:27:16 -85.050664 5.4816 BFGS: 196 04:27:16 -85.050933 5.2798 BFGS: 197 04:27:16 -85.050992 5.3396 BFGS: 198 04:27:16 -85.050999 5.2736 BFGS: 199 04:27:16 -85.051002 5.2747 BFGS: 200 04:27:17 -85.051003 5.2714 BFGS: 201 04:27:17 -85.051003 5.2720 BFGS: 202 04:27:17 -85.051004 5.2702 BFGS: 203 04:27:17 -85.051005 5.2695 BFGS: 204 04:27:17 -85.051010 5.2680 BFGS: 205 04:27:17 -85.051020 5.2661 BFGS: 206 04:27:17 -85.051048 5.2634 BFGS: 207 04:27:17 -85.051120 5.2608 BFGS: 208 04:27:18 -85.051309 5.2600 BFGS: 209 04:27:18 -85.051803 5.2683 BFGS: 210 04:27:18 -85.053091 5.3058 BFGS: 211 04:27:18 -85.056439 5.4274 BFGS: 212 04:27:18 -85.065072 5.7797 BFGS: 213 04:27:18 -85.086772 6.9614 BFGS: 214 04:27:18 -85.134732 8.3380 BFGS: 215 04:27:19 -85.153823 11.7430 BFGS: 216 04:27:19 -85.221590 13.3490 BFGS: 217 04:27:19 -85.378036 9.9929 BFGS: 218 04:27:19 -85.474890 11.5918 BFGS: 219 04:27:19 -90.250832 31.3652 BFGS: 220 04:27:19 -81.910101 42.2305 BFGS: 221 04:27:20 -84.099882 26.2191 BFGS: 222 04:27:20 -85.647916 34.1723 BFGS: 223 04:27:20 -83.447033 39.0386 BFGS: 224 04:27:20 -87.090312 70.5056 BFGS: 225 04:27:20 -82.768792 31.3880 BFGS: 226 04:27:20 -85.107239 17.9183 BFGS: 227 04:27:20 -81.447057 21.2472 BFGS: 228 04:27:20 -86.548202 27.5722 BFGS: 229 04:27:21 -81.368173 25.4943 BFGS: 230 04:27:21 -84.423013 27.7921 BFGS: 231 04:27:21 -85.135271 24.4881 BFGS: 232 04:27:21 -84.496856 32.5963 BFGS: 233 04:27:21 -84.990310 32.0999 BFGS: 234 04:27:21 -86.657980 56.1242 BFGS: 235 04:27:21 -73.339533 50.0604 BFGS: 236 04:27:22 -78.260486 27.6075 BFGS: 237 04:27:22 -84.833870 38.9056 BFGS: 238 04:27:22 -80.403011 16.8645 BFGS: 239 04:27:22 -85.525345 30.0082 BFGS: 240 04:27:22 -79.995619 36.6799 BFGS: 241 04:27:22 -81.685724 25.6112 BFGS: 242 04:27:22 -78.624240 19.8213 BFGS: 243 04:27:23 -84.189931 26.5512 BFGS: 244 04:27:23 -78.239937 49.6535 BFGS: 245 04:27:23 -81.779736 36.4457 BFGS: 246 04:27:23 -78.693695 15.0666 BFGS: 247 04:27:23 -82.621803 39.2487 BFGS: 248 04:27:23 -77.835499 49.8323 BFGS: 249 04:27:23 -83.677157 50.0402 BFGS: 250 04:27:24 -77.833156 23.9505 BFGS: 251 04:27:24 -80.091477 32.5818 BFGS: 252 04:27:24 -83.121978 49.0034 BFGS: 253 04:27:24 -81.719601 36.7700 BFGS: 254 04:27:24 -84.522251 38.5239 BFGS: 255 04:27:24 -85.039305 46.8523 BFGS: 256 04:27:24 -86.718262 53.4031 BFGS: 257 04:27:24 -87.218259 47.3500 BFGS: 258 04:27:24 -87.710003 52.2367 BFGS: 259 04:27:24 -87.455840 43.3752 BFGS: 260 04:27:25 -87.776910 51.8271 BFGS: 261 04:27:25 -87.893640 38.0128 BFGS: 262 04:27:25 -88.005039 39.0257 BFGS: 263 04:27:25 -88.038236 37.3270 BFGS: 264 04:27:25 -88.117417 36.4409 BFGS: 265 04:27:25 -88.165243 36.3121 BFGS: 266 04:27:25 -88.278516 28.5021 BFGS: 267 04:27:25 -88.493314 18.5935 BFGS: 268 04:27:25 -88.617419 10.8101 BFGS: 269 04:27:26 -88.630613 7.1827 BFGS: 270 04:27:26 -88.635477 8.1545 BFGS: 271 04:27:26 -88.638659 9.3125 BFGS: 272 04:27:26 -88.640161 9.8584 BFGS: 273 04:27:26 -88.641503 10.8467 BFGS: 274 04:27:26 -88.641853 10.9648 BFGS: 275 04:27:26 -88.644933 11.6501 BFGS: 276 04:27:27 -88.649424 12.2736 BFGS: 277 04:27:27 -88.661301 13.4543 BFGS: 278 04:27:27 -88.685852 15.2415 BFGS: 279 04:27:27 -88.742978 18.3321 BFGS: 280 04:27:27 -88.872339 24.7581 BFGS: 281 04:27:27 -89.165516 39.8927 BFGS: 282 04:27:27 -89.727602 63.4858 BFGS: 283 04:27:27 -90.477989 81.2746 BFGS: 284 04:27:28 -91.240466 35.2636 BFGS: 285 04:27:28 -91.352900 15.6856 BFGS: 286 04:27:28 -91.368823 13.8902 BFGS: 287 04:27:28 -91.390665 10.6294 BFGS: 288 04:27:28 -91.390676 7.6568 BFGS: 289 04:27:28 -91.396718 1.4250 BFGS: 290 04:27:28 -91.396254 2.5458 BFGS: 291 04:27:29 -91.396975 0.4022 BFGS: 292 04:27:29 -91.396954 0.5778 BFGS: 293 04:27:29 -91.397009 0.0789 BFGS: 294 04:27:29 -91.397009 0.0760 BFGS: 295 04:27:29 -91.397009 0.0444 BFGS: 296 04:27:29 -91.397010 0.0188 BFGS: 297 04:27:29 -91.397010 0.0027 BFGS: 298 04:27:29 -91.397010 0.0009 BFGS: 299 04:27:30 -91.397010 0.0005 BFGS: 300 04:27:30 -91.397010 0.0006 BFGS: 301 04:27:30 -91.397010 0.0006 BFGS: 302 04:27:30 -91.397010 0.0006 BFGS: 303 04:27:30 -91.397010 0.0006 BFGS: 304 04:27:30 -91.397010 0.0007 BFGS: 305 04:27:31 -91.397010 0.0007 BFGS: 306 04:27:31 -91.397010 0.0008 BFGS: 307 04:27:31 -91.397010 0.0008 BFGS: 308 04:27:31 -91.397010 0.0008 BFGS: 309 04:27:31 -91.397010 0.0009 BFGS: 310 04:27:31 -91.397010 0.0009 BFGS: 311 04:27:31 -91.397010 0.0010 BFGS: 312 04:27:31 -91.397010 0.0010 BFGS: 313 04:27:32 -91.397010 0.0011 BFGS: 314 04:27:32 -91.397010 0.0011 BFGS: 315 04:27:32 -91.397010 0.0012 BFGS: 316 04:27:32 -91.397010 0.0012 BFGS: 317 04:27:32 -91.397010 0.0013 BFGS: 318 04:27:32 -91.397010 0.0014 BFGS: 319 04:27:32 -91.397010 0.0014 BFGS: 320 04:27:32 -91.397010 0.0015 BFGS: 321 04:27:33 -91.397010 0.0016 BFGS: 322 04:27:33 -91.397010 0.0017 BFGS: 323 04:27:33 -91.397010 0.0017 BFGS: 324 04:27:33 -91.397010 0.0018 BFGS: 325 04:27:33 -91.397010 0.0019 BFGS: 326 04:27:33 -91.397010 0.0020 BFGS: 327 04:27:33 -91.397010 0.0021 BFGS: 328 04:27:34 -91.397010 0.0022 BFGS: 329 04:27:34 -91.397010 0.0023 BFGS: 330 04:27:34 -91.397010 0.0024 BFGS: 331 04:27:34 -91.397010 0.0026 BFGS: 332 04:27:34 -91.397010 0.0027 BFGS: 333 04:27:34 -91.397010 0.0028 BFGS: 334 04:27:34 -91.397010 0.0030 BFGS: 335 04:27:34 -91.397010 0.0031 BFGS: 336 04:27:35 -91.397010 0.0000 BFGS: 337 04:27:35 -91.397010 0.0000 BFGS: 338 04:27:35 -91.397010 0.0000 BFGS: 339 04:27:35 -91.397010 0.0000 BFGS: 340 04:27:35 -91.397010 0.0000 BFGS: 341 04:27:35 -91.397010 0.0000 BFGS: 342 04:27:35 -91.397010 0.0000 Minimization converged after 342 steps. Maximum force component: 3.5639047315507906e-09 eV/Angstrom Maximum stress component: 1.7971681428856805e-11 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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 0.00000000e+00 1.63617317e-28] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.42534218e-01 3.42534218e-01 3.19946685e-01] [6.57465782e-01 6.57465782e-01 3.19946685e-01] [1.57465782e-01 8.42534218e-01 8.19946685e-01] [8.42534218e-01 1.57465782e-01 8.19946685e-01] [6.57465782e-01 3.42534218e-01 6.80053315e-01] [3.42534218e-01 6.57465782e-01 6.80053315e-01] [8.42534218e-01 8.42534218e-01 1.80053315e-01] [1.57465782e-01 1.57465782e-01 1.80053315e-01] [2.66209831e-01 2.66209831e-01 4.86978687e-01] [7.33790169e-01 7.33790169e-01 4.86978687e-01] [2.33790169e-01 7.66209831e-01 9.86978687e-01] [7.66209831e-01 2.33790169e-01 9.86978687e-01] [7.33790169e-01 2.66209831e-01 5.13021313e-01] [2.66209831e-01 7.33790169e-01 5.13021313e-01] [7.66209831e-01 7.66209831e-01 1.30213132e-02] [2.33790169e-01 2.33790169e-01 1.30213132e-02] [7.98670774e-01 6.34121708e-01 3.44845156e-01] [2.01329226e-01 3.65878292e-01 3.44845156e-01] [8.65878292e-01 2.98670774e-01 8.44845156e-01] [1.34121708e-01 7.01329226e-01 8.44845156e-01] [2.01329226e-01 6.34121708e-01 6.55154844e-01] [7.98670774e-01 3.65878292e-01 6.55154844e-01] [1.34121708e-01 2.98670774e-01 1.55154844e-01] [8.65878292e-01 7.01329226e-01 1.55154844e-01] [7.01329226e-01 8.65878292e-01 1.55154844e-01] [2.98670774e-01 1.34121708e-01 1.55154844e-01] [6.34121708e-01 2.01329226e-01 6.55154844e-01] [3.65878292e-01 7.98670774e-01 6.55154844e-01] [2.98670774e-01 8.65878292e-01 8.44845156e-01] [7.01329226e-01 1.34121708e-01 8.44845156e-01] [3.65878292e-01 2.01329226e-01 3.44845156e-01] [6.34121708e-01 7.98670774e-01 3.44845156e-01] [7.39100731e-01 6.37403816e-01 1.14868272e-01] [2.60899269e-01 3.62596184e-01 1.14868272e-01] [8.62596184e-01 2.39100731e-01 6.14868272e-01] [1.37403816e-01 7.60899269e-01 6.14868272e-01] [2.60899269e-01 6.37403816e-01 8.85131728e-01] [7.39100731e-01 3.62596184e-01 8.85131728e-01] [1.37403816e-01 2.39100731e-01 3.85131728e-01] [8.62596184e-01 7.60899269e-01 3.85131728e-01] [7.60899269e-01 8.62596184e-01 3.85131728e-01] [2.39100731e-01 1.37403816e-01 3.85131728e-01] [6.37403816e-01 2.60899269e-01 8.85131728e-01] [3.62596184e-01 7.39100731e-01 8.85131728e-01] [2.39100731e-01 8.62596184e-01 6.14868272e-01] [7.60899269e-01 1.37403816e-01 6.14868272e-01] [3.62596184e-01 2.60899269e-01 1.14868272e-01] [6.37403816e-01 7.39100731e-01 1.14868272e-01]] cellpar = Cell([[8.72456000756272, 9.000033983514422e-35, 2.7241278253308715e-37], [6.634540162783917e-35, 8.724560007562719, -6.665711802059748e-18], [1.6738494930985276e-35, -3.6411783963377745e-18, 4.964513633358945]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.94574573e-11 2.94574573e-11 -9.70447826e-10] [-2.94574573e-11 -2.94574573e-11 -9.70447826e-10] [-2.94574573e-11 2.94574573e-11 -9.70447826e-10] [ 2.94574573e-11 -2.94574573e-11 -9.70447826e-10] [-2.94574573e-11 2.94574573e-11 9.70447826e-10] [ 2.94574573e-11 -2.94574573e-11 9.70447826e-10] [ 2.94574573e-11 2.94574573e-11 9.70447826e-10] [-2.94574573e-11 -2.94574573e-11 9.70447826e-10] [ 2.58497696e-09 2.58497696e-09 -2.09319911e-09] [-2.58497696e-09 -2.58497696e-09 -2.09319911e-09] [-2.58497696e-09 2.58497696e-09 -2.09319911e-09] [ 2.58497696e-09 -2.58497696e-09 -2.09319911e-09] [-2.58497696e-09 2.58497696e-09 2.09319911e-09] [ 2.58497696e-09 -2.58497696e-09 2.09319911e-09] [ 2.58497696e-09 2.58497696e-09 2.09319911e-09] [-2.58497696e-09 -2.58497696e-09 2.09319911e-09] [ 1.03672053e-09 1.03982324e-09 1.80039408e-09] [-1.03672053e-09 -1.03982324e-09 1.80039408e-09] [-1.03982324e-09 1.03672053e-09 1.80039408e-09] [ 1.03982324e-09 -1.03672053e-09 1.80039408e-09] [-1.03672053e-09 1.03982324e-09 -1.80039408e-09] [ 1.03672053e-09 -1.03982324e-09 -1.80039408e-09] [ 1.03982324e-09 1.03672053e-09 -1.80039408e-09] [-1.03982324e-09 -1.03672053e-09 -1.80039408e-09] [-1.03672053e-09 -1.03982324e-09 -1.80039408e-09] [ 1.03672053e-09 1.03982324e-09 -1.80039408e-09] [ 1.03982324e-09 -1.03672053e-09 -1.80039408e-09] [-1.03982324e-09 1.03672053e-09 -1.80039408e-09] [ 1.03672053e-09 -1.03982324e-09 1.80039408e-09] [-1.03672053e-09 1.03982324e-09 1.80039408e-09] [-1.03982324e-09 -1.03672053e-09 1.80039408e-09] [ 1.03982324e-09 1.03672053e-09 1.80039408e-09] [-3.56390473e-09 1.31881509e-10 -1.90215524e-10] [ 3.56390473e-09 -1.31881509e-10 -1.90215524e-10] [-1.31881509e-10 -3.56390473e-09 -1.90215524e-10] [ 1.31881509e-10 3.56390473e-09 -1.90215524e-10] [ 3.56390473e-09 1.31881509e-10 1.90215524e-10] [-3.56390473e-09 -1.31881509e-10 1.90215524e-10] [ 1.31881509e-10 -3.56390473e-09 1.90215524e-10] [-1.31881509e-10 3.56390473e-09 1.90215524e-10] [ 3.56390473e-09 -1.31881509e-10 1.90215524e-10] [-3.56390473e-09 1.31881509e-10 1.90215524e-10] [ 1.31881509e-10 3.56390473e-09 1.90215524e-10] [-1.31881509e-10 -3.56390473e-09 1.90215524e-10] [-3.56390473e-09 -1.31881509e-10 -1.90215524e-10] [ 3.56390473e-09 1.31881509e-10 -1.90215524e-10] [-1.31881509e-10 3.56390473e-09 -1.90215524e-10] [ 1.31881509e-10 -3.56390473e-09 -1.90215524e-10]] stress = [ 2.61032400e-13 2.61032400e-13 1.79716814e-11 -1.78859831e-28 4.66251409e-30 -4.62958140e-47] energy per atom = -1.82794019114752 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 04:27:57 -37.659065 1.8889 BFGS: 1 04:27:57 -38.492880 11.3263 BFGS: 2 04:27:57 -39.326428 7.0639 BFGS: 3 04:27:58 -39.630534 5.7699 BFGS: 4 04:27:58 -40.958381 5.3364 BFGS: 5 04:27:58 -42.537625 1.5561 BFGS: 6 04:27:58 -44.890085 1.6879 BFGS: 7 04:27:58 -46.969429 1.8760 BFGS: 8 04:27:58 -48.950228 1.9770 BFGS: 9 04:27:58 -51.598554 1.9987 BFGS: 10 04:27:59 -54.433564 2.1197 BFGS: 11 04:27:59 -57.263934 2.2101 BFGS: 12 04:27:59 -59.826751 2.3597 BFGS: 13 04:27:59 -62.591722 2.0898 BFGS: 14 04:27:59 -65.534038 2.3898 BFGS: 15 04:27:59 -68.634044 2.4571 BFGS: 16 04:27:59 -71.454175 2.4894 BFGS: 17 04:27:59 -73.810365 2.4908 BFGS: 18 04:28:00 -75.626566 2.2973 BFGS: 19 04:28:00 -76.105667 2.3093 BFGS: 20 04:28:00 -76.673025 1.6453 BFGS: 21 04:28:00 -77.333174 1.7540 BFGS: 22 04:28:00 -78.768233 1.8762 BFGS: 23 04:28:00 -80.554943 2.0426 BFGS: 24 04:28:01 -82.196221 2.1306 BFGS: 25 04:28:01 -84.286595 2.4735 BFGS: 26 04:28:01 -86.951782 2.9072 BFGS: 27 04:28:01 -89.254388 2.5485 BFGS: 28 04:28:01 -90.705276 2.7888 BFGS: 29 04:28:01 -91.772877 3.6407 BFGS: 30 04:28:01 -92.775583 4.3657 BFGS: 31 04:28:02 -93.819860 4.8411 BFGS: 32 04:28:02 -95.007748 5.0864 BFGS: 33 04:28:02 -96.376404 5.2440 BFGS: 34 04:28:02 -99.276161 50.9168 BFGS: 35 04:28:02 -100.036271 6.2421 BFGS: 36 04:28:02 -101.655555 7.0924 BFGS: 37 04:28:02 -103.492627 7.3770 BFGS: 38 04:28:03 -105.179768 6.9726 BFGS: 39 04:28:03 -106.609818 5.7060 BFGS: 40 04:28:03 -107.972466 5.1244 BFGS: 41 04:28:03 -109.186790 5.9945 BFGS: 42 04:28:03 -110.616332 7.0921 BFGS: 43 04:28:03 -112.502815 6.9940 BFGS: 44 04:28:04 -114.087940 6.2402 BFGS: 45 04:28:04 -115.426988 5.4591 BFGS: 46 04:28:04 -116.598139 4.9726 BFGS: 47 04:28:04 -117.926196 4.9488 BFGS: 48 04:28:04 -120.157036 4.9058 BFGS: 49 04:28:04 -122.600586 4.9286 BFGS: 50 04:28:04 -124.851435 5.5737 BFGS: 51 04:28:05 -126.768609 4.6847 BFGS: 52 04:28:05 -129.203424 99.0622 BFGS: 53 04:28:05 -131.942768 48.3217 BFGS: 54 04:28:05 -131.165805 20.8693 BFGS: 55 04:28:05 -132.317073 34.7146 BFGS: 56 04:28:05 -133.454397 67.4192 BFGS: 57 04:28:05 -135.769457 234.6884 BFGS: 58 04:28:06 -134.277449 17.6049 BFGS: 59 04:28:06 -134.804998 12.9528 BFGS: 60 04:28:06 -135.127551 9.5361 BFGS: 61 04:28:06 -136.018532 5.9911 BFGS: 62 04:28:06 -136.705933 5.6912 BFGS: 63 04:28:06 -137.477112 5.9074 BFGS: 64 04:28:06 -138.513645 29.3046 BFGS: 65 04:28:07 -138.198869 4.9962 BFGS: 66 04:28:07 -138.371400 5.0657 BFGS: 67 04:28:07 -138.916045 5.3834 BFGS: 68 04:28:07 -139.195643 5.4317 BFGS: 69 04:28:07 -140.446792 5.4362 BFGS: 70 04:28:07 -142.519103 5.2539 BFGS: 71 04:28:07 -144.304206 5.5048 BFGS: 72 04:28:08 -145.885750 5.2230 BFGS: 73 04:28:08 -147.362768 5.0713 BFGS: 74 04:28:08 -148.715769 4.9094 BFGS: 75 04:28:08 -149.953207 4.7283 BFGS: 76 04:28:08 -151.084003 4.5251 BFGS: 77 04:28:08 -152.115684 4.2976 BFGS: 78 04:28:08 -153.053890 4.0433 BFGS: 79 04:28:09 -153.902165 3.7597 BFGS: 80 04:28:09 -154.661967 3.4444 BFGS: 81 04:28:09 -155.333105 3.0972 BFGS: 82 04:28:09 -155.915657 2.7303 BFGS: 83 04:28:09 -156.418805 2.9686 BFGS: 84 04:28:09 -156.834077 2.0873 BFGS: 85 04:28:09 -157.186763 2.0920 BFGS: 86 04:28:10 -157.419306 2.1665 BFGS: 87 04:28:10 -157.560297 2.3288 BFGS: 88 04:28:10 -157.575657 2.1258 BFGS: 89 04:28:10 -157.707083 2.0823 BFGS: 90 04:28:10 -158.043803 1.9684 BFGS: 91 04:28:10 -158.330096 1.8709 BFGS: 92 04:28:10 -158.585801 1.7882 BFGS: 93 04:28:11 -158.822215 1.7188 BFGS: 94 04:28:11 -159.042491 1.6607 BFGS: 95 04:28:11 -159.249432 1.6082 BFGS: 96 04:28:11 -159.467857 7.9374 BFGS: 97 04:28:11 -159.717843 25.2527 BFGS: 98 04:28:11 -159.920227 26.2279 BFGS: 99 04:28:11 -160.115145 15.8987 BFGS: 100 04:28:12 -159.781289 2.3308 BFGS: 101 04:28:12 -160.125956 18.6284 BFGS: 102 04:28:12 -160.116072 1.8146 BFGS: 103 04:28:12 -160.211786 1.6412 BFGS: 104 04:28:12 -160.492985 1.5595 BFGS: 105 04:28:12 -160.768452 1.5860 BFGS: 106 04:28:12 -161.036886 1.6120 BFGS: 107 04:28:12 -161.297634 1.6368 BFGS: 108 04:28:13 -161.550379 1.6603 BFGS: 109 04:28:13 -161.795102 1.6826 BFGS: 110 04:28:13 -162.032365 1.7037 BFGS: 111 04:28:13 -162.264166 1.7236 BFGS: 112 04:28:13 -162.493445 1.7426 BFGS: 113 04:28:13 -162.722926 1.7606 BFGS: 114 04:28:13 -163.111701 60.4901 BFGS: 115 04:28:14 -163.029772 1.7969 BFGS: 116 04:28:14 -163.249868 1.8100 BFGS: 117 04:28:14 -163.475144 1.8224 BFGS: 118 04:28:14 -163.724774 6.1777 BFGS: 119 04:28:14 -164.053410 1.8630 BFGS: 120 04:28:14 -164.625492 282.3112 BFGS: 121 04:28:14 -164.618457 1.8880 BFGS: 122 04:28:14 -164.879552 1.9032 BFGS: 123 04:28:15 -165.181215 1.9193 BFGS: 124 04:28:15 -165.473413 1.9325 BFGS: 125 04:28:15 -165.757053 1.9427 BFGS: 126 04:28:15 -166.033168 1.9497 BFGS: 127 04:28:15 -166.290279 2.0258 BFGS: 128 04:28:15 -166.515171 2.7978 BFGS: 129 04:28:16 -166.738374 46.2115 BFGS: 130 04:28:16 -166.730684 18.7874 BFGS: 131 04:28:16 -166.921268 69.1580 BFGS: 132 04:28:16 -167.051423 12.8477 BFGS: 133 04:28:16 -167.149165 6.7866 BFGS: 134 04:28:16 -167.280524 3.0956 BFGS: 135 04:28:16 -167.380469 2.0744 BFGS: 136 04:28:16 -167.460338 1.9538 BFGS: 137 04:28:17 -167.535434 2.7040 BFGS: 138 04:28:17 -168.087234 1056.3726 BFGS: 139 04:28:17 -167.550658 0.7596 BFGS: 140 04:28:17 -167.578192 0.7806 BFGS: 141 04:28:17 -167.704547 1.7915 BFGS: 142 04:28:17 -167.877194 22.2413 BFGS: 143 04:28:17 -168.030356 1.5441 BFGS: 144 04:28:18 -168.148560 1.2313 BFGS: 145 04:28:18 -168.325796 0.9566 BFGS: 146 04:28:18 -168.462476 6.5636 BFGS: 147 04:28:18 -168.521393 11.3875 BFGS: 148 04:28:18 -169.025492 864.9016 BFGS: 149 04:28:18 -168.477581 20.5215 BFGS: 150 04:28:19 -168.501609 36.1100 BFGS: 151 04:28:19 -169.089122 1005.6011 BFGS: 152 04:28:19 -168.475745 0.9228 BFGS: 153 04:28:19 -168.477071 0.9199 BFGS: 154 04:28:19 -168.510757 0.7135 BFGS: 155 04:28:19 -168.511106 0.7118 BFGS: 156 04:28:20 -168.521811 0.5827 BFGS: 157 04:28:20 -168.561203 1.0753 BFGS: 158 04:28:20 -168.615615 9.9263 BFGS: 159 04:28:20 -168.709108 142.4096 BFGS: 160 04:28:20 -168.308376 34.6954 BFGS: 161 04:28:20 -169.678341 1650.0042 BFGS: 162 04:28:21 -168.583256 40.4642 BFGS: 163 04:28:21 -168.679150 48.0017 BFGS: 164 04:28:21 -168.733388 70.5098 BFGS: 165 04:28:21 -168.748516 89.4472 BFGS: 166 04:28:21 -169.258324 1524.3536 BFGS: 167 04:28:21 -168.775716 106.6141 BFGS: 168 04:28:22 -168.804817 156.1343 BFGS: 169 04:28:22 -169.274487 1594.5589 BFGS: 170 04:28:22 -168.847370 239.2977 BFGS: 171 04:28:22 -168.936127 481.4327 BFGS: 172 04:28:22 -168.704160 1.3984 BFGS: 173 04:28:23 -168.705276 1.3986 BFGS: 174 04:28:23 -168.828963 6.8975 BFGS: 175 04:28:23 -168.951879 20.9659 BFGS: 176 04:28:23 -169.049306 27.1557 BFGS: 177 04:28:23 -169.503679 13.0449 BFGS: 178 04:28:23 -169.759821 3.0693 BFGS: 179 04:28:24 -169.936278 3.0938 BFGS: 180 04:28:24 -169.979546 2.8410 BFGS: 181 04:28:24 -169.993128 2.8834 BFGS: 182 04:28:24 -170.000710 2.8423 BFGS: 183 04:28:24 -170.005239 2.7674 BFGS: 184 04:28:24 -170.006207 2.7449 BFGS: 185 04:28:25 -170.008199 2.7134 BFGS: 186 04:28:25 -170.012195 2.6777 BFGS: 187 04:28:25 -170.023593 2.6217 BFGS: 188 04:28:25 -170.052372 2.5543 BFGS: 189 04:28:25 -170.112740 2.5190 BFGS: 190 04:28:25 -170.188742 2.6347 BFGS: 191 04:28:26 -170.269161 3.7642 BFGS: 192 04:28:26 -170.357540 11.8171 BFGS: 193 04:28:26 -170.443422 25.0178 BFGS: 194 04:28:26 -171.190959 661.4459 BFGS: 195 04:28:26 -171.253677 658.7771 BFGS: 196 04:28:26 -171.637758 13.0698 BFGS: 197 04:28:27 -171.649713 59.9275 BFGS: 198 04:28:27 -171.656376 22.8950 BFGS: 199 04:28:27 -171.660732 19.1277 BFGS: 200 04:28:27 -171.673060 44.3877 BFGS: 201 04:28:27 -171.677986 44.8554 BFGS: 202 04:28:27 -171.680047 5.2549 BFGS: 203 04:28:28 -171.681470 8.2207 BFGS: 204 04:28:28 -171.683924 13.1968 BFGS: 205 04:28:28 -171.690574 19.9499 BFGS: 206 04:28:28 -171.700826 26.2878 BFGS: 207 04:28:28 -171.711137 32.4510 BFGS: 208 04:28:28 -171.716192 21.3978 BFGS: 209 04:28:29 -171.717678 4.7934 BFGS: 210 04:28:29 -171.717843 3.2907 BFGS: 211 04:28:29 -171.717959 3.2857 BFGS: 212 04:28:29 -171.718337 6.2096 BFGS: 213 04:28:29 -171.719150 11.4849 BFGS: 214 04:28:29 -171.721588 18.7239 BFGS: 215 04:28:30 -171.728528 10.9686 BFGS: 216 04:28:30 -171.731469 192.3718 BFGS: 217 04:28:30 -171.751885 31.7783 BFGS: 218 04:28:30 -171.772348 41.6272 BFGS: 219 04:28:30 -171.032983 269.0359 BFGS: 220 04:28:30 -170.484312 45.0369 BFGS: 221 04:28:31 -170.743986 149.7615 BFGS: 222 04:28:31 -171.238693 760.0288 BFGS: 223 04:28:31 -170.707715 19.7498 BFGS: 224 04:28:31 -170.758967 11.0230 BFGS: 225 04:28:31 -170.864968 12.8160 BFGS: 226 04:28:31 -170.784242 3.2907 BFGS: 227 04:28:32 -170.857322 3.3534 BFGS: 228 04:28:32 -170.917484 3.4342 BFGS: 229 04:28:32 -170.926519 3.4411 BFGS: 230 04:28:32 -170.990135 3.4723 BFGS: 231 04:28:32 -171.044894 3.4766 BFGS: 232 04:28:32 -171.240680 179.3643 BFGS: 233 04:28:32 -171.053230 3.4659 BFGS: 234 04:28:33 -171.062202 3.4595 BFGS: 235 04:28:33 -171.121282 3.3782 BFGS: 236 04:28:33 -171.179113 3.2532 BFGS: 237 04:28:33 -171.270037 4.4452 BFGS: 238 04:28:33 -171.365141 15.3999 BFGS: 239 04:28:34 -171.703321 275.0599 BFGS: 240 04:28:34 -171.199512 2.8912 BFGS: 241 04:28:34 -171.296423 2.9741 BFGS: 242 04:28:34 -171.387069 3.2182 BFGS: 243 04:28:34 -171.388552 3.2086 BFGS: 244 04:28:34 -171.400927 3.1385 BFGS: 245 04:28:35 -171.416752 3.0763 BFGS: 246 04:28:35 -171.454076 3.2141 BFGS: 247 04:28:35 -171.494633 7.5799 BFGS: 248 04:28:35 -171.585956 39.2683 BFGS: 249 04:28:35 -171.397559 2.8294 BFGS: 250 04:28:35 -171.404903 2.8531 BFGS: 251 04:28:36 -171.425892 2.9647 BFGS: 252 04:28:36 -171.434341 2.9945 BFGS: 253 04:28:36 -171.598824 42.8307 BFGS: 254 04:28:36 -171.573188 4.2559 BFGS: 255 04:28:36 -171.580932 4.8060 BFGS: 256 04:28:36 -171.609263 15.7834 BFGS: 257 04:28:37 -171.425852 14.9930 BFGS: 258 04:28:37 -171.659011 58.5467 BFGS: 259 04:28:37 -172.062248 597.0311 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04:57:11 -217.352020 4.6306 BFGS: 9035 04:57:11 -217.352021 4.6306 BFGS: 9036 04:57:11 -217.352022 4.6306 BFGS: 9037 04:57:12 -217.352023 4.6306 BFGS: 9038 04:57:12 -217.352024 4.6306 BFGS: 9039 04:57:12 -217.352025 4.6306 BFGS: 9040 04:57:12 -217.352027 4.6306 BFGS: 9041 04:57:12 -217.352028 4.6306 BFGS: 9042 04:57:12 -217.352029 4.6306 BFGS: 9043 04:57:13 -217.352030 4.6306 BFGS: 9044 04:57:13 -217.352031 4.6306 BFGS: 9045 04:57:13 -217.352032 4.6306 BFGS: 9046 04:57:13 -217.352033 4.6306 BFGS: 9047 04:57:13 -217.352034 4.6306 BFGS: 9048 04:57:13 -217.352036 4.6305 BFGS: 9049 04:57:14 -217.352037 4.6305 BFGS: 9050 04:57:14 -217.352038 4.6305 BFGS: 9051 04:57:14 -217.352039 4.6305 BFGS: 9052 04:57:14 -217.352040 4.6305 BFGS: 9053 04:57:14 -217.352041 4.6305 BFGS: 9054 04:57:14 -217.352042 4.6305 BFGS: 9055 04:57:15 -217.352043 4.6305 BFGS: 9056 04:57:15 -217.352044 4.6305 BFGS: 9057 04:57:15 -217.352046 4.6305 BFGS: 9058 04:57:15 -217.352047 4.6305 BFGS: 9059 04:57:15 -217.352048 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4.6273 BFGS: 9825 04:59:25 -217.352900 4.6273 BFGS: 9826 04:59:25 -217.352902 4.6273 BFGS: 9827 04:59:25 -217.352903 4.6273 BFGS: 9828 04:59:25 -217.352904 4.6272 BFGS: 9829 04:59:25 -217.352905 4.6272 BFGS: 9830 04:59:26 -217.352906 4.6272 BFGS: 9831 04:59:26 -217.352907 4.6272 BFGS: 9832 04:59:26 -217.352908 4.6272 BFGS: 9833 04:59:26 -217.352909 4.6272 BFGS: 9834 04:59:26 -217.352911 4.6272 BFGS: 9835 04:59:26 -217.352912 4.6272 BFGS: 9836 04:59:27 -217.352913 4.6272 BFGS: 9837 04:59:27 -217.352914 4.6272 BFGS: 9838 04:59:27 -217.352915 4.6272 BFGS: 9839 04:59:27 -217.352916 4.6272 BFGS: 9840 04:59:27 -217.352917 4.6272 BFGS: 9841 04:59:27 -217.352918 4.6272 BFGS: 9842 04:59:28 -217.352919 4.6272 BFGS: 9843 04:59:28 -217.352921 4.6272 BFGS: 9844 04:59:28 -217.352922 4.6272 BFGS: 9845 04:59:28 -217.352923 4.6272 BFGS: 9846 04:59:28 -217.352924 4.6272 BFGS: 9847 04:59:28 -217.352925 4.6272 BFGS: 9848 04:59:28 -217.352926 4.6272 BFGS: 9849 04:59:29 -217.352927 4.6272 BFGS: 9850 04:59:29 -217.352928 4.6272 BFGS: 9851 04:59:29 -217.352929 4.6272 BFGS: 9852 04:59:29 -217.352931 4.6271 BFGS: 9853 04:59:29 -217.352932 4.6271 BFGS: 9854 04:59:29 -217.352933 4.6271 BFGS: 9855 04:59:30 -217.352934 4.6271 BFGS: 9856 04:59:30 -217.352935 4.6271 BFGS: 9857 04:59:30 -217.352936 4.6271 BFGS: 9858 04:59:30 -217.352937 4.6271 BFGS: 9859 04:59:30 -217.352938 4.6271 BFGS: 9860 04:59:30 -217.352939 4.6271 BFGS: 9861 04:59:31 -217.352941 4.6271 BFGS: 9862 04:59:31 -217.352942 4.6271 BFGS: 9863 04:59:31 -217.352943 4.6271 BFGS: 9864 04:59:31 -217.352944 4.6271 BFGS: 9865 04:59:31 -217.352945 4.6271 BFGS: 9866 04:59:31 -217.352946 4.6271 BFGS: 9867 04:59:32 -217.352947 4.6271 BFGS: 9868 04:59:32 -217.352948 4.6271 BFGS: 9869 04:59:32 -217.352949 4.6271 BFGS: 9870 04:59:32 -217.352951 4.6271 BFGS: 9871 04:59:32 -217.352952 4.6271 BFGS: 9872 04:59:32 -217.352953 4.6271 BFGS: 9873 04:59:33 -217.352954 4.6271 BFGS: 9874 04:59:33 -217.352955 4.6271 BFGS: 9875 04:59:33 -217.352956 4.6271 BFGS: 9876 04:59:33 -217.352957 4.6270 BFGS: 9877 04:59:33 -217.352958 4.6270 BFGS: 9878 04:59:33 -217.352959 4.6270 BFGS: 9879 04:59:34 -217.352961 4.6270 BFGS: 9880 04:59:34 -217.352962 4.6270 BFGS: 9881 04:59:34 -217.352963 4.6270 BFGS: 9882 04:59:34 -217.352964 4.6270 BFGS: 9883 04:59:34 -217.352965 4.6270 BFGS: 9884 04:59:34 -217.352966 4.6270 BFGS: 9885 04:59:35 -217.352967 4.6270 BFGS: 9886 04:59:35 -217.352968 4.6270 BFGS: 9887 04:59:35 -217.352969 4.6270 BFGS: 9888 04:59:35 -217.352971 4.6270 BFGS: 9889 04:59:35 -217.352972 4.6270 BFGS: 9890 04:59:35 -217.352973 4.6270 BFGS: 9891 04:59:36 -217.352974 4.6270 BFGS: 9892 04:59:36 -217.352975 4.6270 BFGS: 9893 04:59:36 -217.352976 4.6270 BFGS: 9894 04:59:36 -217.352977 4.6270 BFGS: 9895 04:59:36 -217.352978 4.6270 BFGS: 9896 04:59:36 -217.352979 4.6270 BFGS: 9897 04:59:37 -217.352981 4.6270 BFGS: 9898 04:59:37 -217.352982 4.6270 BFGS: 9899 04:59:37 -217.352983 4.6270 BFGS: 9900 04:59:37 -217.352984 4.6269 BFGS: 9901 04:59:37 -217.352985 4.6269 BFGS: 9902 04:59:37 -217.352986 4.6269 BFGS: 9903 04:59:37 -217.352987 4.6269 BFGS: 9904 04:59:37 -217.352988 4.6269 BFGS: 9905 04:59:38 -217.352989 4.6269 BFGS: 9906 04:59:38 -217.352991 4.6269 BFGS: 9907 04:59:38 -217.352992 4.6269 BFGS: 9908 04:59:38 -217.352993 4.6269 BFGS: 9909 04:59:38 -217.352994 4.6269 BFGS: 9910 04:59:38 -217.352995 4.6269 BFGS: 9911 04:59:39 -217.352996 4.6269 BFGS: 9912 04:59:39 -217.352997 4.6269 BFGS: 9913 04:59:39 -217.352998 4.6269 BFGS: 9914 04:59:39 -217.352999 4.6269 BFGS: 9915 04:59:39 -217.353001 4.6269 BFGS: 9916 04:59:39 -217.353002 4.6269 BFGS: 9917 04:59:40 -217.353003 4.6269 BFGS: 9918 04:59:40 -217.353004 4.6269 BFGS: 9919 04:59:40 -217.353005 4.6269 BFGS: 9920 04:59:40 -217.353006 4.6269 BFGS: 9921 04:59:40 -217.353007 4.6269 BFGS: 9922 04:59:40 -217.353008 4.6269 BFGS: 9923 04:59:41 -217.353009 4.6268 BFGS: 9924 04:59:41 -217.353011 4.6268 BFGS: 9925 04:59:41 -217.353012 4.6268 BFGS: 9926 04:59:41 -217.353013 4.6268 BFGS: 9927 04:59:41 -217.353014 4.6268 BFGS: 9928 04:59:41 -217.353015 4.6268 BFGS: 9929 04:59:41 -217.353016 4.6268 BFGS: 9930 04:59:42 -217.353017 4.6268 BFGS: 9931 04:59:42 -217.353018 4.6268 BFGS: 9932 04:59:42 -217.353019 4.6268 BFGS: 9933 04:59:42 -217.353021 4.6268 BFGS: 9934 04:59:42 -217.353022 4.6268 BFGS: 9935 04:59:42 -217.353023 4.6268 BFGS: 9936 04:59:43 -217.353024 4.6268 BFGS: 9937 04:59:43 -217.353025 4.6268 BFGS: 9938 04:59:43 -217.353026 4.6268 BFGS: 9939 04:59:43 -217.353027 4.6268 BFGS: 9940 04:59:43 -217.353028 4.6268 BFGS: 9941 04:59:43 -217.353029 4.6268 BFGS: 9942 04:59:44 -217.353031 4.6268 BFGS: 9943 04:59:44 -217.353032 4.6268 BFGS: 9944 04:59:44 -217.353033 4.6268 BFGS: 9945 04:59:44 -217.353034 4.6268 BFGS: 9946 04:59:44 -217.353035 4.6268 BFGS: 9947 04:59:44 -217.353036 4.6267 BFGS: 9948 04:59:44 -217.353037 4.6267 BFGS: 9949 04:59:44 -217.353038 4.6267 BFGS: 9950 04:59:45 -217.353039 4.6267 BFGS: 9951 04:59:45 -217.353041 4.6267 BFGS: 9952 04:59:45 -217.353042 4.6267 BFGS: 9953 04:59:45 -217.353043 4.6267 BFGS: 9954 04:59:45 -217.353044 4.6267 BFGS: 9955 04:59:45 -217.353045 4.6267 BFGS: 9956 04:59:45 -217.353046 4.6267 BFGS: 9957 04:59:46 -217.353047 4.6267 BFGS: 9958 04:59:46 -217.353048 4.6267 BFGS: 9959 04:59:46 -217.353049 4.6267 BFGS: 9960 04:59:46 -217.353051 4.6267 BFGS: 9961 04:59:46 -217.353052 4.6267 BFGS: 9962 04:59:46 -217.353053 4.6267 BFGS: 9963 04:59:47 -217.353054 4.6267 BFGS: 9964 04:59:47 -217.353055 4.6267 BFGS: 9965 04:59:47 -217.353056 4.6267 BFGS: 9966 04:59:47 -217.353057 4.6267 BFGS: 9967 04:59:47 -217.353058 4.6267 BFGS: 9968 04:59:47 -217.353059 4.6267 BFGS: 9969 04:59:48 -217.353061 4.6267 BFGS: 9970 04:59:48 -217.353062 4.6267 BFGS: 9971 04:59:48 -217.353063 4.6266 BFGS: 9972 04:59:48 -217.353064 4.6266 BFGS: 9973 04:59:48 -217.353065 4.6266 BFGS: 9974 04:59:48 -217.353066 4.6266 BFGS: 9975 04:59:49 -217.353067 4.6266 BFGS: 9976 04:59:49 -217.353068 4.6266 BFGS: 9977 04:59:49 -217.353069 4.6266 BFGS: 9978 04:59:49 -217.353071 4.6266 BFGS: 9979 04:59:49 -217.353072 4.6266 BFGS: 9980 04:59:49 -217.353073 4.6266 BFGS: 9981 04:59:50 -217.353074 4.6266 BFGS: 9982 04:59:50 -217.353075 4.6266 BFGS: 9983 04:59:50 -217.353076 4.6266 BFGS: 9984 04:59:50 -217.353077 4.6266 BFGS: 9985 04:59:50 -217.353078 4.6266 BFGS: 9986 04:59:50 -217.353079 4.6266 BFGS: 9987 04:59:51 -217.353081 4.6266 BFGS: 9988 04:59:51 -217.353082 4.6266 BFGS: 9989 04:59:51 -217.353083 4.6266 BFGS: 9990 04:59:51 -217.353084 4.6266 BFGS: 9991 04:59:51 -217.353085 4.6266 BFGS: 9992 04:59:51 -217.353086 4.6266 BFGS: 9993 04:59:52 -217.353087 4.6266 BFGS: 9994 04:59:52 -217.353088 4.6265 BFGS: 9995 04:59:52 -217.353090 4.6265 BFGS: 9996 04:59:52 -217.353091 4.6265 BFGS: 9997 04:59:52 -217.353092 4.6265 BFGS: 9998 04:59:52 -217.353093 4.6265 BFGS: 9999 04:59:53 -217.353094 4.6265 BFGS: 10000 04:59:53 -217.353095 4.6265 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7039301591796536 eV/Angstrom Maximum stress component: 0.0010473933482379565 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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[1.21473303e-29 1.16175189e-29 1.31592609e-28] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.47202794e-01 7.47202794e-01 7.49415083e-01] [2.52797206e-01 2.52797206e-01 7.49415083e-01] [7.52797206e-01 2.47202794e-01 2.49415083e-01] [2.47202794e-01 7.52797206e-01 2.49415083e-01] [2.52797206e-01 7.47202794e-01 2.50584917e-01] [7.47202794e-01 2.52797206e-01 2.50584917e-01] [2.47202794e-01 2.47202794e-01 7.50584917e-01] [7.52797206e-01 7.52797206e-01 7.50584917e-01] [7.48089760e-01 7.48089760e-01 7.46623306e-01] [2.51910240e-01 2.51910240e-01 7.46623306e-01] [7.51910240e-01 2.48089760e-01 2.46623306e-01] [2.48089760e-01 7.51910240e-01 2.46623306e-01] [2.51910240e-01 7.48089760e-01 2.53376694e-01] [7.48089760e-01 2.51910240e-01 2.53376694e-01] [2.48089760e-01 2.48089760e-01 7.53376694e-01] [7.51910240e-01 7.51910240e-01 7.53376694e-01] [4.06613412e-01 9.18584200e-02 2.50790017e-01] [5.93386588e-01 9.08141580e-01 2.50790017e-01] [4.08141580e-01 9.06613412e-01 7.50790017e-01] [5.91858420e-01 9.33865881e-02 7.50790017e-01] [5.93386588e-01 9.18584200e-02 7.49209983e-01] [4.06613412e-01 9.08141580e-01 7.49209983e-01] [5.91858420e-01 9.06613412e-01 2.49209983e-01] [4.08141580e-01 9.33865881e-02 2.49209983e-01] [9.33865881e-02 4.08141580e-01 2.49209983e-01] [9.06613412e-01 5.91858420e-01 2.49209983e-01] [9.18584200e-02 5.93386588e-01 7.49209983e-01] [9.08141580e-01 4.06613412e-01 7.49209983e-01] [9.06613412e-01 4.08141580e-01 7.50790017e-01] [9.33865881e-02 5.91858420e-01 7.50790017e-01] [9.08141580e-01 5.93386588e-01 2.50790017e-01] [9.18584200e-02 4.06613412e-01 2.50790017e-01] [4.05949383e-01 9.43963052e-02 2.50351842e-01] [5.94050617e-01 9.05603695e-01 2.50351842e-01] [4.05603695e-01 9.05949383e-01 7.50351842e-01] [5.94396305e-01 9.40506172e-02 7.50351842e-01] [5.94050617e-01 9.43963052e-02 7.49648158e-01] [4.05949383e-01 9.05603695e-01 7.49648158e-01] [5.94396305e-01 9.05949383e-01 2.49648158e-01] [4.05603695e-01 9.40506172e-02 2.49648158e-01] [9.40506172e-02 4.05603695e-01 2.49648158e-01] [9.05949383e-01 5.94396305e-01 2.49648158e-01] [9.43963052e-02 5.94050617e-01 7.49648158e-01] [9.05603695e-01 4.05949383e-01 7.49648158e-01] [9.05949383e-01 4.05603695e-01 7.50351842e-01] [9.40506172e-02 5.94396305e-01 7.50351842e-01] [9.05603695e-01 5.94050617e-01 2.50351842e-01] [9.43963052e-02 4.05949383e-01 2.50351842e-01]] cellpar = Cell([[8.410905497602254, 2.14764219165028e-34, -2.7835760953409384e-35], [-2.070235056397934e-34, 8.410905497606047, -1.7182566894840335e-17], [5.703000267101953e-37, -9.463565384220649e-18, 5.327468812351603]]) forces = [[ 0. 0. 0. ] [ 0. 0. 0. ] [-1.07612212 -1.07612212 0.03348399] [ 1.07612212 1.07612212 0.03348399] [ 1.07612212 -1.07612212 0.03348399] [-1.07612212 1.07612212 0.03348399] [ 1.07612212 -1.07612212 -0.03348399] [-1.07612212 1.07612212 -0.03348399] [-1.07612212 -1.07612212 -0.03348399] [ 1.07612212 1.07612212 -0.03348399] [ 2.64517906 2.64517906 2.70393016] [-2.64517906 -2.64517906 2.70393016] [-2.64517906 2.64517906 2.70393016] [ 2.64517906 -2.64517906 2.70393016] [-2.64517906 2.64517906 -2.70393016] [ 2.64517906 -2.64517906 -2.70393016] [ 2.64517906 2.64517906 -2.70393016] [-2.64517906 -2.64517906 -2.70393016] [-0.02291698 0.46216778 -0.10720783] [ 0.02291698 -0.46216778 -0.10720783] [-0.46216778 -0.02291698 -0.10720783] [ 0.46216778 0.02291698 -0.10720783] [ 0.02291698 0.46216778 0.10720783] [-0.02291698 -0.46216778 0.10720783] [ 0.46216778 -0.02291698 0.10720783] [-0.46216778 0.02291698 0.10720783] [ 0.02291698 -0.46216778 0.10720783] [-0.02291698 0.46216778 0.10720783] [ 0.46216778 0.02291698 0.10720783] [-0.46216778 -0.02291698 0.10720783] [-0.02291698 -0.46216778 -0.10720783] [ 0.02291698 0.46216778 -0.10720783] [-0.46216778 0.02291698 -0.10720783] [ 0.46216778 -0.02291698 -0.10720783] [ 0.1801382 -0.30494656 0.08144256] [-0.1801382 0.30494656 0.08144256] [ 0.30494656 0.1801382 0.08144256] [-0.30494656 -0.1801382 0.08144256] [-0.1801382 -0.30494656 -0.08144256] [ 0.1801382 0.30494656 -0.08144256] [-0.30494656 0.1801382 -0.08144256] [ 0.30494656 -0.1801382 -0.08144256] [-0.1801382 0.30494656 -0.08144256] [ 0.1801382 -0.30494656 -0.08144256] [-0.30494656 -0.1801382 -0.08144256] [ 0.30494656 0.1801382 -0.08144256] [ 0.1801382 0.30494656 0.08144256] [-0.1801382 -0.30494656 0.08144256] [ 0.30494656 -0.1801382 0.08144256] [-0.30494656 0.1801382 0.08144256]] stress = [5.67135968e-04 5.67135968e-04 1.04739335e-03 2.26381123e-19 2.30752646e-27 4.18455723e-43] energy per atom = -4.347061901214879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1