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 20:40:43 -39.117180 6.5015 BFGS: 1 20:40:43 -39.403451 7.7781 BFGS: 2 20:40:43 -39.315091 0.8621 BFGS: 3 20:40:43 -39.864135 4.0633 BFGS: 4 20:40:43 -41.552968 4.6334 BFGS: 5 20:40:43 -44.577499 12.0174 BFGS: 6 20:40:43 -44.249587 2.6593 BFGS: 7 20:40:43 -47.115184 4.0222 BFGS: 8 20:40:43 -49.492438 9.5386 BFGS: 9 20:40:43 -53.492060 23.6028 BFGS: 10 20:40:43 -56.646336 24.2722 BFGS: 11 20:40:43 -60.179550 17.3220 BFGS: 12 20:40:43 -64.260175 12.8802 BFGS: 13 20:40:43 -68.062088 9.8957 BFGS: 14 20:40:43 -70.127247 10.0898 BFGS: 15 20:40:43 -70.667702 15.8012 BFGS: 16 20:40:43 -72.593399 50.9296 BFGS: 17 20:40:43 -69.994765 3.5787 BFGS: 18 20:40:43 -70.959835 1.3170 BFGS: 19 20:40:43 -71.175206 1.7087 BFGS: 20 20:40:43 -71.896043 2.9754 BFGS: 21 20:40:43 -72.281798 6.1764 BFGS: 22 20:40:43 -73.237932 10.9363 BFGS: 23 20:40:43 -74.948176 39.4192 BFGS: 24 20:40:43 -74.104947 1.3431 BFGS: 25 20:40:44 -74.468621 1.4359 BFGS: 26 20:40:44 -75.298767 21.2328 BFGS: 27 20:40:44 -74.803341 42.1688 BFGS: 28 20:40:44 -67.447236 16.4290 BFGS: 29 20:40:44 -75.334290 22.2996 BFGS: 30 20:40:44 -75.262292 2.7705 BFGS: 31 20:40:44 -75.417134 2.5363 BFGS: 32 20:40:44 -76.859017 31.5017 BFGS: 33 20:40:45 -75.472468 24.0669 BFGS: 34 20:40:45 -75.046812 27.6745 BFGS: 35 20:40:45 -74.245624 15.2962 BFGS: 36 20:40:45 -75.365560 7.7298 BFGS: 37 20:40:45 -75.234947 1.9882 BFGS: 38 20:40:45 -75.394058 2.0432 BFGS: 39 20:40:45 -75.585213 2.6112 BFGS: 40 20:40:45 -75.785946 3.1288 BFGS: 41 20:40:45 -76.019259 9.4541 BFGS: 42 20:40:45 -76.509190 5.2475 BFGS: 43 20:40:45 -75.946095 6.1126 BFGS: 44 20:40:45 -76.143912 9.1336 BFGS: 45 20:40:45 -76.936626 28.7397 BFGS: 46 20:40:45 -76.585518 19.7895 BFGS: 47 20:40:45 -77.235722 24.5033 BFGS: 48 20:40:45 -76.507598 7.7382 BFGS: 49 20:40:46 -76.862571 14.5444 BFGS: 50 20:40:46 -76.977688 13.5398 BFGS: 51 20:40:46 -77.482564 17.8142 BFGS: 52 20:40:46 -77.804698 24.6161 BFGS: 53 20:40:46 -77.917894 9.9595 BFGS: 54 20:40:46 -77.774550 13.5088 BFGS: 55 20:40:46 -78.570220 25.5956 BFGS: 56 20:40:46 -78.947644 28.2433 BFGS: 57 20:40:46 -76.594947 4.8491 BFGS: 58 20:40:46 -77.807431 26.9935 BFGS: 59 20:40:46 -79.209590 21.5369 BFGS: 60 20:40:46 -79.506525 12.8902 BFGS: 61 20:40:46 -78.924091 19.5466 BFGS: 62 20:40:47 -78.619018 25.0838 BFGS: 63 20:40:47 -79.500903 11.5758 BFGS: 64 20:40:47 -78.326228 30.7670 BFGS: 65 20:40:47 -81.238743 47.6960 BFGS: 66 20:40:47 -78.645042 19.1406 BFGS: 67 20:40:47 -79.503587 21.2806 BFGS: 68 20:40:47 -79.745667 26.9104 BFGS: 69 20:40:47 -80.346950 27.3030 BFGS: 70 20:40:47 -78.428026 25.7808 BFGS: 71 20:40:47 -79.034408 11.9902 BFGS: 72 20:40:47 -79.237779 25.3440 BFGS: 73 20:40:47 -79.806896 33.9600 BFGS: 74 20:40:47 -80.967791 34.5457 BFGS: 75 20:40:47 -80.871801 45.0454 BFGS: 76 20:40:48 -81.713805 13.8277 BFGS: 77 20:40:48 -81.622413 29.0959 BFGS: 78 20:40:48 -81.793079 7.2916 BFGS: 79 20:40:48 -81.801207 7.8238 BFGS: 80 20:40:48 -81.819039 4.3809 BFGS: 81 20:40:48 -81.826183 2.7964 BFGS: 82 20:40:48 -81.874356 7.5557 BFGS: 83 20:40:48 -81.943608 14.4799 BFGS: 84 20:40:48 -81.999013 11.6063 BFGS: 85 20:40:48 -82.015792 2.8431 BFGS: 86 20:40:48 -82.018743 2.3188 BFGS: 87 20:40:48 -82.021202 3.6319 BFGS: 88 20:40:48 -82.024639 4.5807 BFGS: 89 20:40:48 -82.054340 9.9323 BFGS: 90 20:40:49 -82.100509 14.1051 BFGS: 91 20:40:49 -82.206469 15.8157 BFGS: 92 20:40:49 -82.280141 9.4543 BFGS: 93 20:40:49 -82.300840 5.5111 BFGS: 94 20:40:49 -82.310342 1.4475 BFGS: 95 20:40:49 -82.311261 0.7603 BFGS: 96 20:40:49 -82.311501 0.5885 BFGS: 97 20:40:49 -82.311602 0.5374 BFGS: 98 20:40:49 -82.311930 1.0017 BFGS: 99 20:40:49 -82.312727 1.8408 BFGS: 100 20:40:49 -82.315205 3.5834 BFGS: 101 20:40:49 -82.321540 6.0464 BFGS: 102 20:40:50 -82.338766 10.0295 BFGS: 103 20:40:50 -82.384439 15.1581 BFGS: 104 20:40:50 -82.408744 23.3919 BFGS: 105 20:40:50 -82.878129 19.1237 BFGS: 106 20:40:50 -83.566156 47.6600 BFGS: 107 20:40:50 -78.976448 47.9660 BFGS: 108 20:40:50 -79.656429 24.8140 BFGS: 109 20:40:50 -78.798785 35.1106 BFGS: 110 20:40:50 -81.902968 29.7174 BFGS: 111 20:40:50 -83.031086 35.6288 BFGS: 112 20:40:51 -81.865003 53.7610 BFGS: 113 20:40:51 -82.421723 55.9165 BFGS: 114 20:40:51 -83.384645 25.9416 BFGS: 115 20:40:51 -81.111168 54.2090 BFGS: 116 20:40:51 -82.497550 45.4639 BFGS: 117 20:40:51 -77.944489 27.7146 BFGS: 118 20:40:52 -80.085802 30.2197 BFGS: 119 20:40:52 -79.793594 34.6672 BFGS: 120 20:40:52 -83.132071 19.5548 BFGS: 121 20:40:52 -78.233491 29.5088 BFGS: 122 20:40:52 -81.513904 59.5851 BFGS: 123 20:40:52 -77.824870 19.1781 BFGS: 124 20:40:52 -80.898894 36.5287 BFGS: 125 20:40:53 -77.271690 26.3423 BFGS: 126 20:40:53 -82.054294 64.6157 BFGS: 127 20:40:53 -76.982290 9.1614 BFGS: 128 20:40:53 -78.968304 24.0511 BFGS: 129 20:40:53 -81.006002 36.2647 BFGS: 130 20:40:53 -82.045582 64.4691 BFGS: 131 20:40:53 -82.419219 34.5132 BFGS: 132 20:40:54 -83.435593 23.9971 BFGS: 133 20:40:54 -83.162647 64.6478 BFGS: 134 20:40:54 -83.731649 36.6983 BFGS: 135 20:40:54 -83.969261 12.1078 BFGS: 136 20:40:54 -84.107497 12.6040 BFGS: 137 20:40:54 -84.144373 6.6355 BFGS: 138 20:40:54 -84.159731 6.1962 BFGS: 139 20:40:54 -84.168859 6.3268 BFGS: 140 20:40:55 -84.180947 8.5344 BFGS: 141 20:40:55 -84.184183 8.2692 BFGS: 142 20:40:55 -84.192282 10.8186 BFGS: 143 20:40:55 -84.194616 10.3680 BFGS: 144 20:40:55 -84.228075 6.6452 BFGS: 145 20:40:55 -84.233023 6.3677 BFGS: 146 20:40:56 -84.236842 7.1614 BFGS: 147 20:40:56 -84.238075 7.2678 BFGS: 148 20:40:56 -84.240106 8.7454 BFGS: 149 20:40:56 -84.240506 8.4603 BFGS: 150 20:40:57 -84.240810 8.4759 BFGS: 151 20:40:57 -84.240925 8.6935 BFGS: 152 20:40:57 -84.240962 8.8408 BFGS: 153 20:40:57 -84.240975 8.8959 BFGS: 154 20:40:57 -84.240988 8.9931 BFGS: 155 20:40:57 -84.240993 8.9937 BFGS: 156 20:40:57 -84.241359 9.0469 BFGS: 157 20:40:57 -84.242154 9.1221 BFGS: 158 20:40:57 -84.244465 9.2717 BFGS: 159 20:40:58 -84.250466 10.5898 BFGS: 160 20:40:58 -84.266458 13.2645 BFGS: 161 20:40:58 -84.304376 17.5115 BFGS: 162 20:40:58 -84.372424 21.6945 BFGS: 163 20:40:58 -84.476452 19.8830 BFGS: 164 20:40:58 -84.564875 6.6984 BFGS: 165 20:40:58 -84.570934 5.7346 BFGS: 166 20:40:59 -84.571384 6.1126 BFGS: 167 20:40:59 -84.571432 6.1426 BFGS: 168 20:40:59 -84.571448 6.1013 BFGS: 169 20:40:59 -84.571492 6.0030 BFGS: 170 20:40:59 -84.571565 5.9338 BFGS: 171 20:40:59 -84.571811 5.7416 BFGS: 172 20:40:59 -84.572415 5.5430 BFGS: 173 20:41:00 -84.574079 5.8892 BFGS: 174 20:41:00 -84.578432 6.8463 BFGS: 175 20:41:00 -84.589899 8.4600 BFGS: 176 20:41:00 -84.618828 11.4474 BFGS: 177 20:41:00 -84.661866 13.9171 BFGS: 178 20:41:00 -84.707471 15.2984 BFGS: 179 20:41:00 -84.759667 15.0453 BFGS: 180 20:41:00 -84.822633 12.8586 BFGS: 181 20:41:00 -84.897859 8.8006 BFGS: 182 20:41:00 -84.936256 9.4947 BFGS: 183 20:41:00 -84.975471 10.9172 BFGS: 184 20:41:01 -84.974114 6.9767 BFGS: 185 20:41:01 -85.011717 6.6877 BFGS: 186 20:41:01 -85.020306 8.7446 BFGS: 187 20:41:01 -85.026875 7.3445 BFGS: 188 20:41:01 -85.033255 6.4964 BFGS: 189 20:41:01 -85.039069 6.7968 BFGS: 190 20:41:01 -85.044138 6.8131 BFGS: 191 20:41:02 -85.047236 6.6415 BFGS: 192 20:41:02 -85.049190 6.2455 BFGS: 193 20:41:02 -85.047223 5.5167 BFGS: 194 20:41:02 -85.050456 5.3978 BFGS: 195 20:41:03 -85.050664 5.4816 BFGS: 196 20:41:03 -85.050933 5.2798 BFGS: 197 20:41:03 -85.050992 5.3396 BFGS: 198 20:41:03 -85.050999 5.2736 BFGS: 199 20:41:03 -85.051002 5.2747 BFGS: 200 20:41:03 -85.051003 5.2714 BFGS: 201 20:41:03 -85.051003 5.2720 BFGS: 202 20:41:03 -85.051004 5.2702 BFGS: 203 20:41:04 -85.051005 5.2695 BFGS: 204 20:41:04 -85.051010 5.2680 BFGS: 205 20:41:04 -85.051020 5.2661 BFGS: 206 20:41:04 -85.051048 5.2634 BFGS: 207 20:41:04 -85.051120 5.2608 BFGS: 208 20:41:04 -85.051309 5.2600 BFGS: 209 20:41:05 -85.051803 5.2683 BFGS: 210 20:41:05 -85.053091 5.3058 BFGS: 211 20:41:05 -85.056439 5.4274 BFGS: 212 20:41:05 -85.065072 5.7797 BFGS: 213 20:41:05 -85.086772 6.9614 BFGS: 214 20:41:05 -85.134732 8.3380 BFGS: 215 20:41:06 -85.153823 11.7430 BFGS: 216 20:41:06 -85.221590 13.3490 BFGS: 217 20:41:06 -85.378036 9.9929 BFGS: 218 20:41:06 -85.474890 11.5918 BFGS: 219 20:41:06 -90.250832 31.3652 BFGS: 220 20:41:06 -81.910101 42.2305 BFGS: 221 20:41:06 -84.099882 26.2191 BFGS: 222 20:41:06 -85.647916 34.1723 BFGS: 223 20:41:06 -83.447033 39.0386 BFGS: 224 20:41:07 -87.090312 70.5056 BFGS: 225 20:41:07 -82.768792 31.3880 BFGS: 226 20:41:07 -85.107239 17.9183 BFGS: 227 20:41:07 -81.447057 21.2472 BFGS: 228 20:41:07 -86.548202 27.5722 BFGS: 229 20:41:07 -81.368173 25.4943 BFGS: 230 20:41:07 -84.423013 27.7921 BFGS: 231 20:41:07 -85.135271 24.4881 BFGS: 232 20:41:07 -84.496856 32.5963 BFGS: 233 20:41:07 -84.990310 32.0999 BFGS: 234 20:41:07 -86.657980 56.1242 BFGS: 235 20:41:08 -73.339533 50.0604 BFGS: 236 20:41:08 -78.260486 27.6075 BFGS: 237 20:41:08 -84.833870 38.9056 BFGS: 238 20:41:08 -80.403011 16.8645 BFGS: 239 20:41:08 -85.525345 30.0082 BFGS: 240 20:41:09 -79.995619 36.6799 BFGS: 241 20:41:09 -81.685724 25.6112 BFGS: 242 20:41:09 -78.624240 19.8213 BFGS: 243 20:41:09 -84.189931 26.5512 BFGS: 244 20:41:09 -78.239937 49.6535 BFGS: 245 20:41:09 -81.779736 36.4457 BFGS: 246 20:41:10 -78.693695 15.0666 BFGS: 247 20:41:10 -82.621803 39.2487 BFGS: 248 20:41:10 -77.835499 49.8323 BFGS: 249 20:41:10 -83.677157 50.0402 BFGS: 250 20:41:10 -77.833156 23.9505 BFGS: 251 20:41:10 -80.091477 32.5818 BFGS: 252 20:41:10 -83.121978 49.0034 BFGS: 253 20:41:11 -81.719601 36.7700 BFGS: 254 20:41:11 -84.522251 38.5239 BFGS: 255 20:41:11 -85.039305 46.8523 BFGS: 256 20:41:11 -86.718262 53.4031 BFGS: 257 20:41:11 -87.218259 47.3500 BFGS: 258 20:41:12 -87.710003 52.2367 BFGS: 259 20:41:12 -87.455840 43.3752 BFGS: 260 20:41:12 -87.776910 51.8271 BFGS: 261 20:41:12 -87.893640 38.0128 BFGS: 262 20:41:12 -88.005039 39.0257 BFGS: 263 20:41:12 -88.038236 37.3270 BFGS: 264 20:41:12 -88.117417 36.4409 BFGS: 265 20:41:12 -88.165243 36.3121 BFGS: 266 20:41:13 -88.278516 28.5021 BFGS: 267 20:41:13 -88.493314 18.5935 BFGS: 268 20:41:13 -88.617419 10.8101 BFGS: 269 20:41:13 -88.630613 7.1827 BFGS: 270 20:41:13 -88.635477 8.1545 BFGS: 271 20:41:13 -88.638659 9.3125 BFGS: 272 20:41:13 -88.640161 9.8584 BFGS: 273 20:41:14 -88.641503 10.8467 BFGS: 274 20:41:14 -88.641853 10.9648 BFGS: 275 20:41:14 -88.644933 11.6501 BFGS: 276 20:41:14 -88.649424 12.2736 BFGS: 277 20:41:14 -88.661301 13.4543 BFGS: 278 20:41:14 -88.685852 15.2415 BFGS: 279 20:41:14 -88.742978 18.3321 BFGS: 280 20:41:15 -88.872339 24.7581 BFGS: 281 20:41:15 -89.165516 39.8927 BFGS: 282 20:41:15 -89.727602 63.4858 BFGS: 283 20:41:15 -90.477989 81.2746 BFGS: 284 20:41:15 -91.240466 35.2636 BFGS: 285 20:41:16 -91.352900 15.6856 BFGS: 286 20:41:16 -91.368823 13.8902 BFGS: 287 20:41:16 -91.390665 10.6294 BFGS: 288 20:41:16 -91.390676 7.6568 BFGS: 289 20:41:16 -91.396718 1.4250 BFGS: 290 20:41:16 -91.396254 2.5458 BFGS: 291 20:41:16 -91.396975 0.4022 BFGS: 292 20:41:16 -91.396954 0.5778 BFGS: 293 20:41:17 -91.397009 0.0789 BFGS: 294 20:41:17 -91.397009 0.0760 BFGS: 295 20:41:17 -91.397009 0.0444 BFGS: 296 20:41:17 -91.397010 0.0188 BFGS: 297 20:41:17 -91.397010 0.0027 BFGS: 298 20:41:17 -91.397010 0.0009 BFGS: 299 20:41:17 -91.397010 0.0005 BFGS: 300 20:41:18 -91.397010 0.0006 BFGS: 301 20:41:18 -91.397010 0.0006 BFGS: 302 20:41:18 -91.397010 0.0006 BFGS: 303 20:41:18 -91.397010 0.0006 BFGS: 304 20:41:18 -91.397010 0.0007 BFGS: 305 20:41:18 -91.397010 0.0007 BFGS: 306 20:41:18 -91.397010 0.0008 BFGS: 307 20:41:18 -91.397010 0.0008 BFGS: 308 20:41:18 -91.397010 0.0008 BFGS: 309 20:41:18 -91.397010 0.0009 BFGS: 310 20:41:19 -91.397010 0.0009 BFGS: 311 20:41:19 -91.397010 0.0010 BFGS: 312 20:41:19 -91.397010 0.0010 BFGS: 313 20:41:19 -91.397010 0.0011 BFGS: 314 20:41:19 -91.397010 0.0011 BFGS: 315 20:41:19 -91.397010 0.0012 BFGS: 316 20:41:19 -91.397010 0.0012 BFGS: 317 20:41:19 -91.397010 0.0013 BFGS: 318 20:41:19 -91.397010 0.0014 BFGS: 319 20:41:19 -91.397010 0.0014 BFGS: 320 20:41:20 -91.397010 0.0015 BFGS: 321 20:41:20 -91.397010 0.0016 BFGS: 322 20:41:20 -91.397010 0.0017 BFGS: 323 20:41:20 -91.397010 0.0017 BFGS: 324 20:41:20 -91.397010 0.0018 BFGS: 325 20:41:20 -91.397010 0.0019 BFGS: 326 20:41:20 -91.397010 0.0020 BFGS: 327 20:41:21 -91.397010 0.0021 BFGS: 328 20:41:21 -91.397010 0.0022 BFGS: 329 20:41:21 -91.397010 0.0023 BFGS: 330 20:41:21 -91.397010 0.0024 BFGS: 331 20:41:21 -91.397010 0.0026 BFGS: 332 20:41:21 -91.397010 0.0027 BFGS: 333 20:41:21 -91.397010 0.0028 BFGS: 334 20:41:21 -91.397010 0.0030 BFGS: 335 20:41:22 -91.397010 0.0031 BFGS: 336 20:41:22 -91.397010 0.0000 BFGS: 337 20:41:22 -91.397010 0.0000 BFGS: 338 20:41:22 -91.397010 0.0000 BFGS: 339 20:41:22 -91.397010 0.0000 BFGS: 340 20:41:22 -91.397010 0.0000 BFGS: 341 20:41:22 -91.397010 0.0000 BFGS: 342 20:41:22 -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 20:41:38 -37.659065 1.8889 BFGS: 1 20:41:39 -38.492880 11.3263 BFGS: 2 20:41:39 -39.326428 7.0639 BFGS: 3 20:41:39 -39.630534 5.7699 BFGS: 4 20:41:39 -40.958381 5.3364 BFGS: 5 20:41:39 -42.537625 1.5561 BFGS: 6 20:41:39 -44.890085 1.6879 BFGS: 7 20:41:39 -46.969429 1.8760 BFGS: 8 20:41:39 -48.950228 1.9770 BFGS: 9 20:41:39 -51.598554 1.9987 BFGS: 10 20:41:40 -54.433564 2.1197 BFGS: 11 20:41:40 -57.263934 2.2101 BFGS: 12 20:41:40 -59.826751 2.3597 BFGS: 13 20:41:40 -62.591722 2.0898 BFGS: 14 20:41:40 -65.534038 2.3898 BFGS: 15 20:41:40 -68.634044 2.4571 BFGS: 16 20:41:40 -71.454175 2.4894 BFGS: 17 20:41:40 -73.810365 2.4908 BFGS: 18 20:41:40 -75.626566 2.2973 BFGS: 19 20:41:41 -76.105667 2.3093 BFGS: 20 20:41:41 -76.673025 1.6453 BFGS: 21 20:41:41 -77.333174 1.7540 BFGS: 22 20:41:41 -78.768233 1.8762 BFGS: 23 20:41:41 -80.554943 2.0426 BFGS: 24 20:41:41 -82.196221 2.1306 BFGS: 25 20:41:41 -84.286595 2.4735 BFGS: 26 20:41:41 -86.951782 2.9072 BFGS: 27 20:41:42 -89.254388 2.5485 BFGS: 28 20:41:42 -90.705276 2.7888 BFGS: 29 20:41:42 -91.772877 3.6407 BFGS: 30 20:41:42 -92.775583 4.3657 BFGS: 31 20:41:42 -93.819860 4.8411 BFGS: 32 20:41:42 -95.007748 5.0864 BFGS: 33 20:41:43 -96.376404 5.2440 BFGS: 34 20:41:43 -99.276161 50.9168 BFGS: 35 20:41:43 -100.036271 6.2421 BFGS: 36 20:41:43 -101.655555 7.0924 BFGS: 37 20:41:43 -103.492627 7.3770 BFGS: 38 20:41:43 -105.179768 6.9726 BFGS: 39 20:41:43 -106.609818 5.7060 BFGS: 40 20:41:43 -107.972466 5.1244 BFGS: 41 20:41:43 -109.186790 5.9945 BFGS: 42 20:41:43 -110.616332 7.0921 BFGS: 43 20:41:43 -112.502815 6.9940 BFGS: 44 20:41:44 -114.087940 6.2402 BFGS: 45 20:41:44 -115.426988 5.4591 BFGS: 46 20:41:44 -116.598139 4.9726 BFGS: 47 20:41:44 -117.926196 4.9488 BFGS: 48 20:41:44 -120.157036 4.9058 BFGS: 49 20:41:44 -122.600586 4.9286 BFGS: 50 20:41:44 -124.851435 5.5737 BFGS: 51 20:41:45 -126.768609 4.6847 BFGS: 52 20:41:45 -129.203424 99.0622 BFGS: 53 20:41:45 -131.942768 48.3217 BFGS: 54 20:41:45 -131.165805 20.8693 BFGS: 55 20:41:45 -132.317073 34.7146 BFGS: 56 20:41:45 -133.454397 67.4192 BFGS: 57 20:41:45 -135.769457 234.6884 BFGS: 58 20:41:46 -134.277449 17.6049 BFGS: 59 20:41:46 -134.804998 12.9528 BFGS: 60 20:41:46 -135.127551 9.5361 BFGS: 61 20:41:46 -136.018532 5.9911 BFGS: 62 20:41:46 -136.705933 5.6912 BFGS: 63 20:41:46 -137.477112 5.9074 BFGS: 64 20:41:46 -138.513645 29.3046 BFGS: 65 20:41:46 -138.198869 4.9962 BFGS: 66 20:41:46 -138.371400 5.0657 BFGS: 67 20:41:46 -138.916045 5.3834 BFGS: 68 20:41:47 -139.195643 5.4317 BFGS: 69 20:41:47 -140.446792 5.4362 BFGS: 70 20:41:47 -142.519103 5.2539 BFGS: 71 20:41:47 -144.304206 5.5048 BFGS: 72 20:41:48 -145.885750 5.2230 BFGS: 73 20:41:48 -147.362768 5.0713 BFGS: 74 20:41:48 -148.715769 4.9094 BFGS: 75 20:41:49 -149.953207 4.7283 BFGS: 76 20:41:49 -151.084003 4.5251 BFGS: 77 20:41:49 -152.115684 4.2976 BFGS: 78 20:41:49 -153.053890 4.0433 BFGS: 79 20:41:49 -153.902165 3.7597 BFGS: 80 20:41:50 -154.661967 3.4444 BFGS: 81 20:41:50 -155.333105 3.0972 BFGS: 82 20:41:50 -155.915657 2.7303 BFGS: 83 20:41:50 -156.418805 2.9686 BFGS: 84 20:41:50 -156.834077 2.0873 BFGS: 85 20:41:50 -157.186763 2.0920 BFGS: 86 20:41:50 -157.419306 2.1665 BFGS: 87 20:41:50 -157.560297 2.3288 BFGS: 88 20:41:50 -157.575657 2.1258 BFGS: 89 20:41:50 -157.707083 2.0823 BFGS: 90 20:41:50 -158.043803 1.9684 BFGS: 91 20:41:50 -158.330096 1.8709 BFGS: 92 20:41:50 -158.585801 1.7882 BFGS: 93 20:41:50 -158.822215 1.7188 BFGS: 94 20:41:50 -159.042491 1.6607 BFGS: 95 20:41:50 -159.249432 1.6082 BFGS: 96 20:41:50 -159.467857 7.9374 BFGS: 97 20:41:51 -159.717843 25.2527 BFGS: 98 20:41:51 -159.920227 26.2279 BFGS: 99 20:41:51 -160.115145 15.8987 BFGS: 100 20:41:51 -159.781289 2.3308 BFGS: 101 20:41:51 -160.125956 18.6284 BFGS: 102 20:41:51 -160.116072 1.8146 BFGS: 103 20:41:52 -160.211786 1.6412 BFGS: 104 20:41:52 -160.492985 1.5595 BFGS: 105 20:41:52 -160.768452 1.5860 BFGS: 106 20:41:52 -161.036886 1.6120 BFGS: 107 20:41:52 -161.297634 1.6368 BFGS: 108 20:41:52 -161.550379 1.6603 BFGS: 109 20:41:53 -161.795102 1.6826 BFGS: 110 20:41:53 -162.032365 1.7037 BFGS: 111 20:41:53 -162.264166 1.7236 BFGS: 112 20:41:53 -162.493445 1.7426 BFGS: 113 20:41:53 -162.722926 1.7606 BFGS: 114 20:41:53 -163.111701 60.4901 BFGS: 115 20:41:53 -163.029772 1.7969 BFGS: 116 20:41:54 -163.249868 1.8100 BFGS: 117 20:41:54 -163.475144 1.8224 BFGS: 118 20:41:54 -163.724774 6.1777 BFGS: 119 20:41:54 -164.053410 1.8630 BFGS: 120 20:41:54 -164.625492 282.3112 BFGS: 121 20:41:54 -164.618457 1.8880 BFGS: 122 20:41:55 -164.879552 1.9032 BFGS: 123 20:41:55 -165.181215 1.9193 BFGS: 124 20:41:55 -165.473413 1.9325 BFGS: 125 20:41:55 -165.757053 1.9427 BFGS: 126 20:41:55 -166.033168 1.9497 BFGS: 127 20:41:56 -166.290279 2.0258 BFGS: 128 20:41:56 -166.515171 2.7978 BFGS: 129 20:41:56 -166.738374 46.2115 BFGS: 130 20:41:57 -166.730684 18.7874 BFGS: 131 20:41:57 -166.921268 69.1580 BFGS: 132 20:41:58 -167.051423 12.8477 BFGS: 133 20:41:58 -167.149165 6.7866 BFGS: 134 20:41:58 -167.280524 3.0956 BFGS: 135 20:41:58 -167.380469 2.0744 BFGS: 136 20:41:59 -167.460338 1.9538 BFGS: 137 20:41:59 -167.535434 2.7040 BFGS: 138 20:41:59 -168.087234 1056.3726 BFGS: 139 20:41:59 -167.550658 0.7596 BFGS: 140 20:41:59 -167.578192 0.7806 BFGS: 141 20:42:00 -167.704547 1.7915 BFGS: 142 20:42:00 -167.877194 22.2413 BFGS: 143 20:42:00 -168.030356 1.5441 BFGS: 144 20:42:00 -168.148560 1.2313 BFGS: 145 20:42:00 -168.325796 0.9566 BFGS: 146 20:42:00 -168.462476 6.5636 BFGS: 147 20:42:00 -168.521393 11.3875 BFGS: 148 20:42:01 -169.025492 864.9016 BFGS: 149 20:42:01 -168.477581 20.5215 BFGS: 150 20:42:01 -168.501609 36.1100 BFGS: 151 20:42:02 -169.089122 1005.6011 BFGS: 152 20:42:02 -168.475745 0.9228 BFGS: 153 20:42:02 -168.477071 0.9199 BFGS: 154 20:42:02 -168.510757 0.7135 BFGS: 155 20:42:03 -168.511106 0.7118 BFGS: 156 20:42:03 -168.521811 0.5827 BFGS: 157 20:42:03 -168.561203 1.0753 BFGS: 158 20:42:03 -168.615615 9.9263 BFGS: 159 20:42:04 -168.709108 142.4096 BFGS: 160 20:42:04 -168.308376 34.6954 BFGS: 161 20:42:05 -169.678341 1650.0042 BFGS: 162 20:42:05 -168.583256 40.4642 BFGS: 163 20:42:05 -168.679150 48.0017 BFGS: 164 20:42:06 -168.733388 70.5098 BFGS: 165 20:42:06 -168.748516 89.4472 BFGS: 166 20:42:06 -169.258324 1524.3536 BFGS: 167 20:42:07 -168.775716 106.6141 BFGS: 168 20:42:07 -168.804817 156.1343 BFGS: 169 20:42:07 -169.274487 1594.5589 BFGS: 170 20:42:07 -168.847370 239.2977 BFGS: 171 20:42:08 -168.936127 481.4327 BFGS: 172 20:42:08 -168.704160 1.3984 BFGS: 173 20:42:08 -168.705276 1.3986 BFGS: 174 20:42:09 -168.828963 6.8975 BFGS: 175 20:42:09 -168.951879 20.9659 BFGS: 176 20:42:09 -169.049306 27.1557 BFGS: 177 20:42:10 -169.503679 13.0449 BFGS: 178 20:42:10 -169.759821 3.0693 BFGS: 179 20:42:10 -169.936278 3.0938 BFGS: 180 20:42:10 -169.979546 2.8410 BFGS: 181 20:42:10 -169.993128 2.8834 BFGS: 182 20:42:11 -170.000710 2.8423 BFGS: 183 20:42:11 -170.005239 2.7674 BFGS: 184 20:42:11 -170.006207 2.7449 BFGS: 185 20:42:11 -170.008199 2.7134 BFGS: 186 20:42:12 -170.012195 2.6777 BFGS: 187 20:42:12 -170.023593 2.6217 BFGS: 188 20:42:12 -170.052372 2.5543 BFGS: 189 20:42:12 -170.112740 2.5190 BFGS: 190 20:42:13 -170.188742 2.6347 BFGS: 191 20:42:13 -170.269161 3.7642 BFGS: 192 20:42:13 -170.357540 11.8171 BFGS: 193 20:42:13 -170.443422 25.0178 BFGS: 194 20:42:14 -171.190959 661.4459 BFGS: 195 20:42:14 -171.253677 658.7771 BFGS: 196 20:42:14 -171.637758 13.0698 BFGS: 197 20:42:15 -171.649713 59.9275 BFGS: 198 20:42:15 -171.656376 22.8950 BFGS: 199 20:42:15 -171.660732 19.1277 BFGS: 200 20:42:15 -171.673060 44.3877 BFGS: 201 20:42:16 -171.677986 44.8554 BFGS: 202 20:42:16 -171.680047 5.2549 BFGS: 203 20:42:16 -171.681470 8.2207 BFGS: 204 20:42:16 -171.683924 13.1968 BFGS: 205 20:42:17 -171.690574 19.9499 BFGS: 206 20:42:17 -171.700826 26.2878 BFGS: 207 20:42:17 -171.711137 32.4510 BFGS: 208 20:42:18 -171.716192 21.3978 BFGS: 209 20:42:18 -171.717678 4.7934 BFGS: 210 20:42:18 -171.717843 3.2907 BFGS: 211 20:42:18 -171.717959 3.2857 BFGS: 212 20:42:18 -171.718337 6.2096 BFGS: 213 20:42:18 -171.719150 11.4849 BFGS: 214 20:42:19 -171.721588 18.7239 BFGS: 215 20:42:19 -171.728528 10.9686 BFGS: 216 20:42:19 -171.731469 192.3718 BFGS: 217 20:42:19 -171.751885 31.7783 BFGS: 218 20:42:19 -171.772348 41.6272 BFGS: 219 20:42:20 -171.032983 269.0359 BFGS: 220 20:42:20 -170.484312 45.0369 BFGS: 221 20:42:20 -170.743986 149.7615 BFGS: 222 20:42:20 -171.238693 760.0288 BFGS: 223 20:42:21 -170.707715 19.7498 BFGS: 224 20:42:21 -170.758967 11.0230 BFGS: 225 20:42:21 -170.864968 12.8160 BFGS: 226 20:42:21 -170.784242 3.2907 BFGS: 227 20:42:21 -170.857322 3.3534 BFGS: 228 20:42:22 -170.917484 3.4342 BFGS: 229 20:42:22 -170.926519 3.4411 BFGS: 230 20:42:22 -170.990135 3.4723 BFGS: 231 20:42:22 -171.044894 3.4766 BFGS: 232 20:42:22 -171.240680 179.3643 BFGS: 233 20:42:23 -171.053230 3.4659 BFGS: 234 20:42:23 -171.062202 3.4595 BFGS: 235 20:42:23 -171.121282 3.3782 BFGS: 236 20:42:23 -171.179113 3.2532 BFGS: 237 20:42:24 -171.270037 4.4452 BFGS: 238 20:42:24 -171.365141 15.3999 BFGS: 239 20:42:24 -171.703321 275.0599 BFGS: 240 20:42:24 -171.199512 2.8912 BFGS: 241 20:42:24 -171.296423 2.9741 BFGS: 242 20:42:25 -171.387069 3.2182 BFGS: 243 20:42:25 -171.388552 3.2086 BFGS: 244 20:42:25 -171.400927 3.1385 BFGS: 245 20:42:25 -171.416752 3.0763 BFGS: 246 20:42:26 -171.454076 3.2141 BFGS: 247 20:42:26 -171.494633 7.5799 BFGS: 248 20:42:26 -171.585956 39.2683 BFGS: 249 20:42:26 -171.397559 2.8294 BFGS: 250 20:42:27 -171.404903 2.8531 BFGS: 251 20:42:27 -171.425892 2.9647 BFGS: 252 20:42:27 -171.434341 2.9945 BFGS: 253 20:42:27 -171.598824 42.8307 BFGS: 254 20:42:28 -171.573188 4.2559 BFGS: 255 20:42:28 -171.580932 4.8060 BFGS: 256 20:42:28 -171.609263 15.7834 BFGS: 257 20:42:29 -171.425852 14.9930 BFGS: 258 20:42:29 -171.659011 58.5467 BFGS: 259 20:42:29 -172.062248 597.0311 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20:47:08 -215.583093 12.6503 BFGS: 2074 20:47:08 -215.640083 52.8647 BFGS: 2075 20:47:09 -216.550688 725.5192 BFGS: 2076 20:47:09 -215.674403 86.3272 BFGS: 2077 20:47:09 -215.715541 127.7793 BFGS: 2078 20:47:09 -216.069008 559.7302 BFGS: 2079 20:47:09 -216.501818 774.6291 BFGS: 2080 20:47:09 -216.523301 756.6760 BFGS: 2081 20:47:10 -216.728991 27.5377 BFGS: 2082 20:47:10 -216.729253 1.5062 BFGS: 2083 20:47:10 -216.729256 1.5062 BFGS: 2084 20:47:10 -216.729867 24.5379 BFGS: 2085 20:47:10 -216.730897 49.0834 BFGS: 2086 20:47:11 -216.734103 98.5757 BFGS: 2087 20:47:11 -216.741081 171.0606 BFGS: 2088 20:47:11 -217.314245 314.3771 BFGS: 2089 20:47:11 -216.781784 184.1634 BFGS: 2090 20:47:11 -216.829377 254.7046 BFGS: 2091 20:47:11 -216.808360 51.2315 BFGS: 2092 20:47:11 -216.936443 379.7246 BFGS: 2093 20:47:12 -217.085946 834.6849 BFGS: 2094 20:47:12 -217.117146 865.9527 BFGS: 2095 20:47:12 -217.339474 157.3168 BFGS: 2096 20:47:12 -217.342603 80.6077 BFGS: 2097 20:47:13 -217.344214 3.9684 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4.6325 BFGS: 8601 21:07:41 -217.351537 4.6325 BFGS: 8602 21:07:41 -217.351538 4.6324 BFGS: 8603 21:07:41 -217.351539 4.6324 BFGS: 8604 21:07:42 -217.351540 4.6324 BFGS: 8605 21:07:42 -217.351542 4.6324 BFGS: 8606 21:07:42 -217.351543 4.6324 BFGS: 8607 21:07:42 -217.351544 4.6324 BFGS: 8608 21:07:42 -217.351545 4.6324 BFGS: 8609 21:07:43 -217.351546 4.6324 BFGS: 8610 21:07:43 -217.351547 4.6324 BFGS: 8611 21:07:43 -217.351548 4.6324 BFGS: 8612 21:07:43 -217.351549 4.6324 BFGS: 8613 21:07:43 -217.351550 4.6324 BFGS: 8614 21:07:43 -217.351552 4.6324 BFGS: 8615 21:07:43 -217.351553 4.6324 BFGS: 8616 21:07:44 -217.351554 4.6324 BFGS: 8617 21:07:44 -217.351555 4.6324 BFGS: 8618 21:07:44 -217.351556 4.6324 BFGS: 8619 21:07:44 -217.351557 4.6324 BFGS: 8620 21:07:44 -217.351558 4.6324 BFGS: 8621 21:07:44 -217.351559 4.6324 BFGS: 8622 21:07:45 -217.351561 4.6324 BFGS: 8623 21:07:45 -217.351562 4.6324 BFGS: 8624 21:07:45 -217.351563 4.6324 BFGS: 8625 21:07:45 -217.351564 4.6323 BFGS: 8626 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4.6273 BFGS: 9825 21:10:58 -217.352900 4.6273 BFGS: 9826 21:10:58 -217.352902 4.6273 BFGS: 9827 21:10:59 -217.352903 4.6273 BFGS: 9828 21:10:59 -217.352904 4.6272 BFGS: 9829 21:10:59 -217.352905 4.6272 BFGS: 9830 21:10:59 -217.352906 4.6272 BFGS: 9831 21:10:59 -217.352907 4.6272 BFGS: 9832 21:10:59 -217.352908 4.6272 BFGS: 9833 21:11:00 -217.352909 4.6272 BFGS: 9834 21:11:00 -217.352911 4.6272 BFGS: 9835 21:11:00 -217.352912 4.6272 BFGS: 9836 21:11:00 -217.352913 4.6272 BFGS: 9837 21:11:00 -217.352914 4.6272 BFGS: 9838 21:11:00 -217.352915 4.6272 BFGS: 9839 21:11:00 -217.352916 4.6272 BFGS: 9840 21:11:01 -217.352917 4.6272 BFGS: 9841 21:11:01 -217.352918 4.6272 BFGS: 9842 21:11:01 -217.352919 4.6272 BFGS: 9843 21:11:01 -217.352921 4.6272 BFGS: 9844 21:11:01 -217.352922 4.6272 BFGS: 9845 21:11:01 -217.352923 4.6272 BFGS: 9846 21:11:02 -217.352924 4.6272 BFGS: 9847 21:11:02 -217.352925 4.6272 BFGS: 9848 21:11:02 -217.352926 4.6272 BFGS: 9849 21:11:02 -217.352927 4.6272 BFGS: 9850 21:11:02 -217.352928 4.6272 BFGS: 9851 21:11:02 -217.352929 4.6272 BFGS: 9852 21:11:02 -217.352931 4.6271 BFGS: 9853 21:11:02 -217.352932 4.6271 BFGS: 9854 21:11:02 -217.352933 4.6271 BFGS: 9855 21:11:02 -217.352934 4.6271 BFGS: 9856 21:11:02 -217.352935 4.6271 BFGS: 9857 21:11:03 -217.352936 4.6271 BFGS: 9858 21:11:03 -217.352937 4.6271 BFGS: 9859 21:11:03 -217.352938 4.6271 BFGS: 9860 21:11:03 -217.352939 4.6271 BFGS: 9861 21:11:03 -217.352941 4.6271 BFGS: 9862 21:11:03 -217.352942 4.6271 BFGS: 9863 21:11:03 -217.352943 4.6271 BFGS: 9864 21:11:03 -217.352944 4.6271 BFGS: 9865 21:11:03 -217.352945 4.6271 BFGS: 9866 21:11:03 -217.352946 4.6271 BFGS: 9867 21:11:03 -217.352947 4.6271 BFGS: 9868 21:11:03 -217.352948 4.6271 BFGS: 9869 21:11:03 -217.352949 4.6271 BFGS: 9870 21:11:03 -217.352951 4.6271 BFGS: 9871 21:11:04 -217.352952 4.6271 BFGS: 9872 21:11:04 -217.352953 4.6271 BFGS: 9873 21:11:04 -217.352954 4.6271 BFGS: 9874 21:11:04 -217.352955 4.6271 BFGS: 9875 21:11:04 -217.352956 4.6271 BFGS: 9876 21:11:04 -217.352957 4.6270 BFGS: 9877 21:11:04 -217.352958 4.6270 BFGS: 9878 21:11:04 -217.352959 4.6270 BFGS: 9879 21:11:04 -217.352961 4.6270 BFGS: 9880 21:11:04 -217.352962 4.6270 BFGS: 9881 21:11:04 -217.352963 4.6270 BFGS: 9882 21:11:05 -217.352964 4.6270 BFGS: 9883 21:11:05 -217.352965 4.6270 BFGS: 9884 21:11:05 -217.352966 4.6270 BFGS: 9885 21:11:05 -217.352967 4.6270 BFGS: 9886 21:11:05 -217.352968 4.6270 BFGS: 9887 21:11:05 -217.352969 4.6270 BFGS: 9888 21:11:05 -217.352971 4.6270 BFGS: 9889 21:11:05 -217.352972 4.6270 BFGS: 9890 21:11:05 -217.352973 4.6270 BFGS: 9891 21:11:06 -217.352974 4.6270 BFGS: 9892 21:11:06 -217.352975 4.6270 BFGS: 9893 21:11:06 -217.352976 4.6270 BFGS: 9894 21:11:06 -217.352977 4.6270 BFGS: 9895 21:11:06 -217.352978 4.6270 BFGS: 9896 21:11:06 -217.352979 4.6270 BFGS: 9897 21:11:06 -217.352981 4.6270 BFGS: 9898 21:11:06 -217.352982 4.6270 BFGS: 9899 21:11:06 -217.352983 4.6270 BFGS: 9900 21:11:07 -217.352984 4.6269 BFGS: 9901 21:11:07 -217.352985 4.6269 BFGS: 9902 21:11:07 -217.352986 4.6269 BFGS: 9903 21:11:07 -217.352987 4.6269 BFGS: 9904 21:11:08 -217.352988 4.6269 BFGS: 9905 21:11:08 -217.352989 4.6269 BFGS: 9906 21:11:08 -217.352991 4.6269 BFGS: 9907 21:11:08 -217.352992 4.6269 BFGS: 9908 21:11:08 -217.352993 4.6269 BFGS: 9909 21:11:09 -217.352994 4.6269 BFGS: 9910 21:11:09 -217.352995 4.6269 BFGS: 9911 21:11:09 -217.352996 4.6269 BFGS: 9912 21:11:09 -217.352997 4.6269 BFGS: 9913 21:11:09 -217.352998 4.6269 BFGS: 9914 21:11:09 -217.352999 4.6269 BFGS: 9915 21:11:09 -217.353001 4.6269 BFGS: 9916 21:11:09 -217.353002 4.6269 BFGS: 9917 21:11:09 -217.353003 4.6269 BFGS: 9918 21:11:10 -217.353004 4.6269 BFGS: 9919 21:11:10 -217.353005 4.6269 BFGS: 9920 21:11:10 -217.353006 4.6269 BFGS: 9921 21:11:11 -217.353007 4.6269 BFGS: 9922 21:11:11 -217.353008 4.6269 BFGS: 9923 21:11:11 -217.353009 4.6268 BFGS: 9924 21:11:11 -217.353011 4.6268 BFGS: 9925 21:11:11 -217.353012 4.6268 BFGS: 9926 21:11:12 -217.353013 4.6268 BFGS: 9927 21:11:12 -217.353014 4.6268 BFGS: 9928 21:11:12 -217.353015 4.6268 BFGS: 9929 21:11:12 -217.353016 4.6268 BFGS: 9930 21:11:12 -217.353017 4.6268 BFGS: 9931 21:11:12 -217.353018 4.6268 BFGS: 9932 21:11:12 -217.353019 4.6268 BFGS: 9933 21:11:12 -217.353021 4.6268 BFGS: 9934 21:11:13 -217.353022 4.6268 BFGS: 9935 21:11:13 -217.353023 4.6268 BFGS: 9936 21:11:13 -217.353024 4.6268 BFGS: 9937 21:11:13 -217.353025 4.6268 BFGS: 9938 21:11:13 -217.353026 4.6268 BFGS: 9939 21:11:14 -217.353027 4.6268 BFGS: 9940 21:11:14 -217.353028 4.6268 BFGS: 9941 21:11:14 -217.353029 4.6268 BFGS: 9942 21:11:14 -217.353031 4.6268 BFGS: 9943 21:11:15 -217.353032 4.6268 BFGS: 9944 21:11:15 -217.353033 4.6268 BFGS: 9945 21:11:15 -217.353034 4.6268 BFGS: 9946 21:11:15 -217.353035 4.6268 BFGS: 9947 21:11:15 -217.353036 4.6267 BFGS: 9948 21:11:15 -217.353037 4.6267 BFGS: 9949 21:11:16 -217.353038 4.6267 BFGS: 9950 21:11:16 -217.353039 4.6267 BFGS: 9951 21:11:17 -217.353041 4.6267 BFGS: 9952 21:11:17 -217.353042 4.6267 BFGS: 9953 21:11:17 -217.353043 4.6267 BFGS: 9954 21:11:17 -217.353044 4.6267 BFGS: 9955 21:11:17 -217.353045 4.6267 BFGS: 9956 21:11:18 -217.353046 4.6267 BFGS: 9957 21:11:18 -217.353047 4.6267 BFGS: 9958 21:11:18 -217.353048 4.6267 BFGS: 9959 21:11:18 -217.353049 4.6267 BFGS: 9960 21:11:18 -217.353051 4.6267 BFGS: 9961 21:11:18 -217.353052 4.6267 BFGS: 9962 21:11:18 -217.353053 4.6267 BFGS: 9963 21:11:19 -217.353054 4.6267 BFGS: 9964 21:11:19 -217.353055 4.6267 BFGS: 9965 21:11:19 -217.353056 4.6267 BFGS: 9966 21:11:19 -217.353057 4.6267 BFGS: 9967 21:11:19 -217.353058 4.6267 BFGS: 9968 21:11:20 -217.353059 4.6267 BFGS: 9969 21:11:20 -217.353061 4.6267 BFGS: 9970 21:11:20 -217.353062 4.6267 BFGS: 9971 21:11:20 -217.353063 4.6266 BFGS: 9972 21:11:20 -217.353064 4.6266 BFGS: 9973 21:11:20 -217.353065 4.6266 BFGS: 9974 21:11:21 -217.353066 4.6266 BFGS: 9975 21:11:21 -217.353067 4.6266 BFGS: 9976 21:11:21 -217.353068 4.6266 BFGS: 9977 21:11:21 -217.353069 4.6266 BFGS: 9978 21:11:21 -217.353071 4.6266 BFGS: 9979 21:11:21 -217.353072 4.6266 BFGS: 9980 21:11:21 -217.353073 4.6266 BFGS: 9981 21:11:22 -217.353074 4.6266 BFGS: 9982 21:11:22 -217.353075 4.6266 BFGS: 9983 21:11:22 -217.353076 4.6266 BFGS: 9984 21:11:22 -217.353077 4.6266 BFGS: 9985 21:11:22 -217.353078 4.6266 BFGS: 9986 21:11:22 -217.353079 4.6266 BFGS: 9987 21:11:22 -217.353081 4.6266 BFGS: 9988 21:11:23 -217.353082 4.6266 BFGS: 9989 21:11:23 -217.353083 4.6266 BFGS: 9990 21:11:23 -217.353084 4.6266 BFGS: 9991 21:11:23 -217.353085 4.6266 BFGS: 9992 21:11:23 -217.353086 4.6266 BFGS: 9993 21:11:24 -217.353087 4.6266 BFGS: 9994 21:11:24 -217.353088 4.6265 BFGS: 9995 21:11:24 -217.353090 4.6265 BFGS: 9996 21:11:24 -217.353091 4.6265 BFGS: 9997 21:11:24 -217.353092 4.6265 BFGS: 9998 21:11:24 -217.353093 4.6265 BFGS: 9999 21:11:24 -217.353094 4.6265 BFGS: 10000 21:11:24 -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