element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oC32_36_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.9975', '1.2304293', '1.090371', '0.85101266', '0.70369762', '0.86233073', '0.036965882', '0.73174712', '0.57509536', '0.76352983', '0.92591235', '0.36219755', '0.1843579', '0.95128736', '0.83112846', '0.9446616', '0.68802203'] Parameter values for parameter set 1: ['6.4412', '1.0472272', '0.91909893', '0.15782677', '0.29620694', '0.26337237', '0.46394589', '0.21136896', '0.9308752', '0.2959247', '0.076207908', '0.84404595', '0.054063745', '0.28869512', '0.37149701', '0.88547934', '0.067536907'] Parameter values for parameter set 2: ['6.2619', '1.080359', '1.0011338', '0.15359558', '0.28826404', '0.18289626', '0.94094948', '0.26822415', '0.43822572', '0.27656736', '0.070414758', '0.36746405', '0.86524927', '0.054922771', '0.83972113', '0.049897853', '0.28960023'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85101266 0.70369762] [0. 0.86233073 0.03696588] [0. 0.73174712 0.57509536] [0.36219755 0.1843579 0.95128736] [0.83112846 0.9446616 0.68802203] [0. 0.76352983 0.92591235]] spacegroup = 36 cell = [[5.9975, 0, 0], [0, 7.3795, 0], [0, 0, 6.5395]] ========================================= Step Time Energy fmax BFGS: 0 18:38:52 -110.977508 6.4753 BFGS: 1 18:38:52 -112.626717 8.6400 BFGS: 2 18:38:53 -111.547828 17.4831 BFGS: 3 18:38:53 -113.760404 2.7310 BFGS: 4 18:38:53 -113.985871 2.0258 BFGS: 5 18:38:53 -114.093851 1.2572 BFGS: 6 18:38:53 -114.118605 0.2652 BFGS: 7 18:38:53 -114.121331 0.0983 BFGS: 8 18:38:54 -114.123041 0.3464 BFGS: 9 18:38:54 -114.126146 0.2114 BFGS: 10 18:38:55 -114.132107 0.1561 BFGS: 11 18:38:56 -114.138971 0.3360 BFGS: 12 18:38:57 -114.146353 0.3871 BFGS: 13 18:38:58 -114.152720 0.2603 BFGS: 14 18:38:59 -114.155627 0.0729 BFGS: 15 18:39:00 -114.156528 0.0536 BFGS: 16 18:39:01 -114.157754 0.1047 BFGS: 17 18:39:02 -114.160664 0.2329 BFGS: 18 18:39:02 -114.167947 0.4233 BFGS: 19 18:39:03 -114.180250 0.5235 BFGS: 20 18:39:03 -114.192458 0.4795 BFGS: 21 18:39:04 -114.203758 0.3996 BFGS: 22 18:39:05 -114.213141 0.2707 BFGS: 23 18:39:06 -114.217741 0.2164 BFGS: 24 18:39:07 -114.219662 0.1621 BFGS: 25 18:39:07 -114.220469 0.0563 BFGS: 26 18:39:08 -114.220916 0.0809 BFGS: 27 18:39:08 -114.221491 0.1251 BFGS: 28 18:39:09 -114.223603 0.2321 BFGS: 29 18:39:10 -114.225163 0.2119 BFGS: 30 18:39:10 -114.226678 0.0793 BFGS: 31 18:39:11 -114.227572 0.0432 BFGS: 32 18:39:12 -114.228837 0.1435 BFGS: 33 18:39:13 -114.230249 0.2286 BFGS: 34 18:39:13 -114.232662 0.2114 BFGS: 35 18:39:14 -114.234562 0.0550 BFGS: 36 18:39:15 -114.235031 0.0500 BFGS: 37 18:39:15 -114.235368 0.0713 BFGS: 38 18:39:16 -114.236150 0.1006 BFGS: 39 18:39:17 -114.238283 0.1469 BFGS: 40 18:39:17 -114.244432 0.2360 BFGS: 41 18:39:18 -114.250001 0.3033 BFGS: 42 18:39:19 -114.255875 0.3402 BFGS: 43 18:39:20 -114.261881 0.3479 BFGS: 44 18:39:20 -114.268029 0.3328 BFGS: 45 18:39:21 -114.273900 0.2968 BFGS: 46 18:39:22 -114.279513 0.2507 BFGS: 47 18:39:22 -114.284108 0.2016 BFGS: 48 18:39:23 -114.288593 0.1693 BFGS: 49 18:39:24 -114.291184 0.1369 BFGS: 50 18:39:25 -114.293509 0.0745 BFGS: 51 18:39:25 -114.294832 0.0814 BFGS: 52 18:39:26 -114.295389 0.0429 BFGS: 53 18:39:27 -114.295737 0.0929 BFGS: 54 18:39:27 -114.296171 0.0600 BFGS: 55 18:39:28 -114.296448 0.0450 BFGS: 56 18:39:28 -114.296449 0.0361 BFGS: 57 18:39:29 -114.296545 0.0260 BFGS: 58 18:39:29 -114.296717 0.0250 BFGS: 59 18:39:30 -114.296869 0.0702 BFGS: 60 18:39:31 -114.297167 0.0204 BFGS: 61 18:39:31 -114.297474 0.0465 BFGS: 62 18:39:32 -114.297977 0.0776 BFGS: 63 18:39:33 -114.298608 0.1186 BFGS: 64 18:39:34 -114.299734 0.1465 BFGS: 65 18:39:35 -114.301094 0.1805 BFGS: 66 18:39:35 -114.302596 0.1903 BFGS: 67 18:39:36 -114.304262 0.2124 BFGS: 68 18:39:37 -114.305909 0.2024 BFGS: 69 18:39:37 -114.307702 0.2284 BFGS: 70 18:39:38 -114.309280 0.1917 BFGS: 71 18:39:39 -114.311079 0.2274 BFGS: 72 18:39:39 -114.312558 0.1832 BFGS: 73 18:39:40 -114.314220 0.1930 BFGS: 74 18:39:40 -114.315429 0.1496 BFGS: 75 18:39:41 -114.316596 0.0463 BFGS: 76 18:39:42 -114.318163 0.0452 BFGS: 77 18:39:42 -114.319261 0.0908 BFGS: 78 18:39:43 -114.319941 0.0787 BFGS: 79 18:39:44 -114.321461 0.0630 BFGS: 80 18:39:45 -114.324501 0.0703 BFGS: 81 18:39:46 -114.326778 0.0711 BFGS: 82 18:39:47 -114.328901 0.0917 BFGS: 83 18:39:47 -114.330989 0.1051 BFGS: 84 18:39:48 -114.333072 0.1143 BFGS: 85 18:39:48 -114.335165 0.1208 BFGS: 86 18:39:49 -114.337056 0.1258 BFGS: 87 18:39:50 -114.339028 0.1425 BFGS: 88 18:39:51 -114.341046 0.1459 BFGS: 89 18:39:52 -114.343124 0.1472 BFGS: 90 18:39:52 -114.345246 0.1482 BFGS: 91 18:39:53 -114.347404 0.1492 BFGS: 92 18:39:54 -114.349589 0.1501 BFGS: 93 18:39:55 -114.351797 0.1508 BFGS: 94 18:39:56 -114.354023 0.1514 BFGS: 95 18:39:56 -114.356263 0.1518 BFGS: 96 18:39:57 -114.358514 0.1520 BFGS: 97 18:39:58 -114.360772 0.1519 BFGS: 98 18:39:59 -114.363033 0.1515 BFGS: 99 18:39:59 -114.365293 0.1507 BFGS: 100 18:40:00 -114.367545 0.1497 BFGS: 101 18:40:01 -114.369785 0.1480 BFGS: 102 18:40:02 -114.372026 0.1464 BFGS: 103 18:40:03 -114.374164 0.1432 BFGS: 104 18:40:04 -114.376029 0.1405 BFGS: 105 18:40:05 -114.378156 0.1380 BFGS: 106 18:40:06 -114.380109 0.1314 BFGS: 107 18:40:07 -114.382215 0.1285 BFGS: 108 18:40:08 -114.384161 0.1215 BFGS: 109 18:40:08 -114.386158 0.1154 BFGS: 110 18:40:08 -114.387968 0.1071 BFGS: 111 18:40:09 -114.389795 0.0975 BFGS: 112 18:40:09 -114.391545 0.0861 BFGS: 113 18:40:10 -114.393233 0.0715 BFGS: 114 18:40:11 -114.394636 0.0517 BFGS: 115 18:40:12 -114.396105 0.0408 BFGS: 116 18:40:13 -114.397332 0.0385 BFGS: 117 18:40:14 -114.398291 0.0610 BFGS: 118 18:40:14 -114.398802 0.1027 BFGS: 119 18:40:15 -114.399450 0.0600 BFGS: 120 18:40:16 -114.399844 0.0550 BFGS: 121 18:40:17 -114.399998 0.0507 BFGS: 122 18:40:18 -114.400123 0.0255 BFGS: 123 18:40:19 -114.400295 0.0223 BFGS: 124 18:40:20 -114.400394 0.0424 BFGS: 125 18:40:20 -114.400582 0.0626 BFGS: 126 18:40:21 -114.400721 0.0490 BFGS: 127 18:40:22 -114.400791 0.0144 BFGS: 128 18:40:23 -114.400794 0.0140 BFGS: 129 18:40:24 -114.400797 0.0134 BFGS: 130 18:40:25 -114.400750 0.0261 BFGS: 131 18:40:25 -114.400790 0.0208 BFGS: 132 18:40:26 -114.400779 0.0156 BFGS: 133 18:40:27 -114.400801 0.0123 BFGS: 134 18:40:27 -114.400636 0.0374 BFGS: 135 18:40:28 -114.400784 0.0252 BFGS: 136 18:40:28 -114.400735 0.0195 BFGS: 137 18:40:29 -114.400802 0.0129 BFGS: 138 18:40:29 -114.400491 0.0456 BFGS: 139 18:40:30 -114.400785 0.0274 BFGS: 140 18:40:31 -114.400685 0.0225 BFGS: 141 18:40:31 -114.400801 0.0136 BFGS: 142 18:40:32 -114.400335 0.0518 BFGS: 143 18:40:33 -114.400792 0.0288 BFGS: 144 18:40:33 -114.400639 0.0243 BFGS: 145 18:40:34 -114.400801 0.0141 BFGS: 146 18:40:35 -114.400182 0.0564 BFGS: 147 18:40:35 -114.400801 0.0298 BFGS: 148 18:40:36 -114.400602 0.0253 BFGS: 149 18:40:37 -114.400805 0.0143 BFGS: 150 18:40:38 -114.400043 0.0598 BFGS: 151 18:40:39 -114.400814 0.0306 BFGS: 152 18:40:40 -114.400574 0.0257 BFGS: 153 18:40:41 -114.400813 0.0144 BFGS: 154 18:40:41 -114.399924 0.0621 BFGS: 155 18:40:42 -114.400828 0.0313 BFGS: 156 18:40:43 -114.400556 0.0256 BFGS: 157 18:40:44 -114.400825 0.0142 BFGS: 158 18:40:45 -114.399827 0.0636 BFGS: 159 18:40:45 -114.400845 0.0318 BFGS: 160 18:40:46 -114.400546 0.0252 BFGS: 161 18:40:47 -114.400841 0.0141 BFGS: 162 18:40:48 -114.399750 0.0646 BFGS: 163 18:40:49 -114.400863 0.0322 BFGS: 164 18:40:50 -114.400544 0.0247 BFGS: 165 18:40:51 -114.400862 0.0138 BFGS: 166 18:40:51 -114.399693 0.0651 BFGS: 167 18:40:52 -114.400883 0.0326 BFGS: 168 18:40:52 -114.400549 0.0242 BFGS: 169 18:40:53 -114.400886 0.0136 BFGS: 170 18:40:54 -114.399651 0.0654 BFGS: 171 18:40:55 -114.400905 0.0330 BFGS: 172 18:40:56 -114.400560 0.0236 BFGS: 173 18:40:56 -114.400914 0.0133 BFGS: 174 18:40:57 -114.399622 0.0655 BFGS: 175 18:40:58 -114.400928 0.0334 BFGS: 176 18:40:58 -114.400575 0.0230 BFGS: 177 18:40:59 -114.400944 0.0130 BFGS: 178 18:41:00 -114.399604 0.0655 BFGS: 179 18:41:01 -114.400953 0.0337 BFGS: 180 18:41:02 -114.400595 0.0225 BFGS: 181 18:41:02 -114.400978 0.0128 BFGS: 182 18:41:03 -114.399595 0.0656 BFGS: 183 18:41:04 -114.400980 0.0341 BFGS: 184 18:41:05 -114.400620 0.0220 BFGS: 185 18:41:06 -114.401014 0.0125 BFGS: 186 18:41:07 -114.399593 0.0656 BFGS: 187 18:41:08 -114.401009 0.0344 BFGS: 188 18:41:08 -114.400647 0.0215 BFGS: 189 18:41:09 -114.401054 0.0123 BFGS: 190 18:41:10 -114.399596 0.0656 BFGS: 191 18:41:11 -114.401039 0.0348 BFGS: 192 18:41:12 -114.400679 0.0211 BFGS: 193 18:41:12 -114.401097 0.0121 BFGS: 194 18:41:13 -114.399604 0.0657 BFGS: 195 18:41:14 -114.401072 0.0352 BFGS: 196 18:41:16 -114.400714 0.0207 BFGS: 197 18:41:16 -114.401143 0.0119 BFGS: 198 18:41:17 -114.399616 0.0658 BFGS: 199 18:41:18 -114.401107 0.0356 BFGS: 200 18:41:18 -114.400753 0.0204 BFGS: 201 18:41:19 -114.401194 0.0117 BFGS: 202 18:41:20 -114.399626 0.0661 BFGS: 203 18:41:22 -114.401146 0.0360 BFGS: 204 18:41:22 -114.400801 0.0200 BFGS: 205 18:41:23 -114.401249 0.0114 BFGS: 206 18:41:23 -114.399688 0.0658 BFGS: 207 18:41:24 -114.401189 0.0364 BFGS: 208 18:41:25 -114.400852 0.0197 BFGS: 209 18:41:26 -114.401308 0.0112 BFGS: 210 18:41:26 -114.399820 0.0646 BFGS: 211 18:41:27 -114.401240 0.0366 BFGS: 212 18:41:28 -114.400907 0.0194 BFGS: 213 18:41:29 -114.401370 0.0110 BFGS: 214 18:41:30 -114.399947 0.0636 BFGS: 215 18:41:31 -114.401298 0.0368 BFGS: 216 18:41:33 -114.400972 0.0190 BFGS: 217 18:41:34 -114.401439 0.0108 BFGS: 218 18:41:35 -114.400076 0.0627 BFGS: 219 18:41:36 -114.401360 0.0370 BFGS: 220 18:41:37 -114.401044 0.0187 BFGS: 221 18:41:37 -114.401515 0.0107 BFGS: 222 18:41:38 -114.400210 0.0619 BFGS: 223 18:41:39 -114.401430 0.0372 BFGS: 224 18:41:40 -114.401124 0.0184 BFGS: 225 18:41:41 -114.401599 0.0105 BFGS: 226 18:41:41 -114.400351 0.0611 BFGS: 227 18:41:42 -114.401508 0.0374 BFGS: 228 18:41:43 -114.401214 0.0181 BFGS: 229 18:41:44 -114.401693 0.0103 BFGS: 230 18:41:44 -114.400503 0.0602 BFGS: 231 18:41:45 -114.401598 0.0377 BFGS: 232 18:41:46 -114.401316 0.0179 BFGS: 233 18:41:47 -114.401799 0.0102 BFGS: 234 18:41:48 -114.400672 0.0594 BFGS: 235 18:41:49 -114.401704 0.0379 BFGS: 236 18:41:50 -114.401436 0.0176 BFGS: 237 18:41:51 -114.401923 0.0102 BFGS: 238 18:41:52 -114.400864 0.0585 BFGS: 239 18:41:52 -114.401831 0.0380 BFGS: 240 18:41:53 -114.401580 0.0174 BFGS: 241 18:41:54 -114.402070 0.0102 BFGS: 242 18:41:54 -114.401094 0.0574 BFGS: 243 18:41:55 -114.401991 0.0382 BFGS: 244 18:41:56 -114.401760 0.0173 BFGS: 245 18:41:57 -114.402254 0.0102 BFGS: 246 18:41:57 -114.401388 0.0560 BFGS: 247 18:41:58 -114.402204 0.0382 BFGS: 248 18:41:59 -114.402001 0.0173 BFGS: 249 18:42:00 -114.402499 0.0103 BFGS: 250 18:42:01 -114.401806 0.0538 BFGS: 251 18:42:01 -114.402520 0.0380 BFGS: 252 18:42:02 -114.402368 0.0176 BFGS: 253 18:42:03 -114.402876 0.0111 BFGS: 254 18:42:03 -114.402538 0.0490 BFGS: 255 18:42:04 -114.403121 0.0369 BFGS: 256 18:42:05 -114.403146 0.0242 BFGS: 257 18:42:06 -114.403802 0.0166 BFGS: 258 18:42:07 -114.404660 0.0257 BFGS: 259 18:42:07 -114.405361 0.0304 BFGS: 260 18:42:08 -114.406083 0.0320 BFGS: 261 18:42:08 -114.406813 0.0326 BFGS: 262 18:42:09 -114.407544 0.0329 BFGS: 263 18:42:10 -114.408275 0.0329 BFGS: 264 18:42:11 -114.409005 0.0327 BFGS: 265 18:42:12 -114.409732 0.0324 BFGS: 266 18:42:12 -114.410455 0.0321 BFGS: 267 18:42:13 -114.411175 0.0318 BFGS: 268 18:42:14 -114.411892 0.0314 BFGS: 269 18:42:14 -114.412605 0.0310 BFGS: 270 18:42:15 -114.413315 0.0305 BFGS: 271 18:42:16 -114.414022 0.0301 BFGS: 272 18:42:17 -114.414725 0.0311 BFGS: 273 18:42:18 -114.415426 0.0327 BFGS: 274 18:42:19 -114.416124 0.0342 BFGS: 275 18:42:19 -114.416820 0.0358 BFGS: 276 18:42:20 -114.417514 0.0374 BFGS: 277 18:42:21 -114.418205 0.0390 BFGS: 278 18:42:22 -114.418895 0.0406 BFGS: 279 18:42:23 -114.419583 0.0422 BFGS: 280 18:42:23 -114.420269 0.0437 BFGS: 281 18:42:24 -114.420953 0.0452 BFGS: 282 18:42:25 -114.421634 0.0467 BFGS: 283 18:42:26 -114.422314 0.0481 BFGS: 284 18:42:27 -114.422991 0.0495 BFGS: 285 18:42:29 -114.423665 0.0508 BFGS: 286 18:42:30 -114.424336 0.0520 BFGS: 287 18:42:30 -114.425003 0.0532 BFGS: 288 18:42:32 -114.425666 0.0543 BFGS: 289 18:42:32 -114.426325 0.0553 BFGS: 290 18:42:33 -114.426979 0.0562 BFGS: 291 18:42:33 -114.427627 0.0570 BFGS: 292 18:42:34 -114.428269 0.0577 BFGS: 293 18:42:34 -114.428904 0.0583 BFGS: 294 18:42:35 -114.429530 0.0587 BFGS: 295 18:42:36 -114.430148 0.0590 BFGS: 296 18:42:37 -114.430757 0.0591 BFGS: 297 18:42:37 -114.431354 0.0590 BFGS: 298 18:42:38 -114.431940 0.0588 BFGS: 299 18:42:38 -114.432513 0.0584 BFGS: 300 18:42:38 -114.433071 0.0577 BFGS: 301 18:42:39 -114.433614 0.0569 BFGS: 302 18:42:40 -114.434139 0.0559 BFGS: 303 18:42:41 -114.434645 0.0547 BFGS: 304 18:42:42 -114.435131 0.0533 BFGS: 305 18:42:42 -114.435594 0.0516 BFGS: 306 18:42:43 -114.436028 0.0498 BFGS: 307 18:42:44 -114.436433 0.0447 BFGS: 308 18:42:45 -114.436792 0.0471 BFGS: 309 18:42:46 -114.437140 0.0407 BFGS: 310 18:42:46 -114.437446 0.0406 BFGS: 311 18:42:47 -114.437711 0.0439 BFGS: 312 18:42:48 -114.437980 0.0356 BFGS: 313 18:42:49 -114.438202 0.0349 BFGS: 314 18:42:51 -114.438406 0.0296 BFGS: 315 18:42:51 -114.438576 0.0236 BFGS: 316 18:42:52 -114.438714 0.0221 BFGS: 317 18:42:53 -114.438824 0.0151 BFGS: 318 18:42:54 -114.438897 0.0117 BFGS: 319 18:42:54 -114.438928 0.0141 BFGS: 320 18:42:55 -114.438934 0.0166 BFGS: 321 18:42:56 -114.438935 0.0084 BFGS: 322 18:42:56 -114.438938 0.0109 BFGS: 323 18:42:58 -114.438949 0.0123 BFGS: 324 18:42:58 -114.438953 0.0130 BFGS: 325 18:42:59 -114.438956 0.0095 BFGS: 326 18:43:00 -114.438959 0.0115 BFGS: 327 18:43:01 -114.438959 0.0082 BFGS: 328 18:43:01 -114.438968 0.0075 BFGS: 329 18:43:02 -114.438976 0.0129 BFGS: 330 18:43:02 -114.438988 0.0143 BFGS: 331 18:43:03 -114.439097 0.0393 BFGS: 332 18:43:04 -114.439209 0.0624 BFGS: 333 18:43:05 -114.439339 0.0857 BFGS: 334 18:43:06 -114.439496 0.1031 BFGS: 335 18:43:07 -114.439699 0.1185 BFGS: 336 18:43:08 -114.439904 0.1290 BFGS: 337 18:43:09 -114.440116 0.1374 BFGS: 338 18:43:10 -114.440331 0.1446 BFGS: 339 18:43:12 -114.440547 0.1508 BFGS: 340 18:43:12 -114.440762 0.1562 BFGS: 341 18:43:13 -114.440976 0.1610 BFGS: 342 18:43:14 -114.441187 0.1654 BFGS: 343 18:43:15 -114.441397 0.1693 BFGS: 344 18:43:16 -114.441604 0.1729 BFGS: 345 18:43:17 -114.441809 0.1761 BFGS: 346 18:43:17 -114.442011 0.1790 BFGS: 347 18:43:18 -114.442210 0.1816 BFGS: 348 18:43:18 -114.442406 0.1840 BFGS: 349 18:43:19 -114.442599 0.1862 BFGS: 350 18:43:20 -114.442788 0.1881 BFGS: 351 18:43:21 -114.442972 0.1898 BFGS: 352 18:43:21 -114.443167 0.1935 BFGS: 353 18:43:22 -114.443344 0.1934 BFGS: 354 18:43:24 -114.443517 0.1952 BFGS: 355 18:43:25 -114.443682 0.1958 BFGS: 356 18:43:26 -114.443842 0.1971 BFGS: 357 18:43:27 -114.443996 0.1977 BFGS: 358 18:43:27 -114.444144 0.1987 BFGS: 359 18:43:28 -114.444285 0.1994 BFGS: 360 18:43:29 -114.444420 0.2002 BFGS: 361 18:43:29 -114.444549 0.2009 BFGS: 362 18:43:30 -114.444672 0.2017 BFGS: 363 18:43:31 -114.444789 0.2025 BFGS: 364 18:43:31 -114.444900 0.2034 BFGS: 365 18:43:32 -114.445007 0.2043 BFGS: 366 18:43:33 -114.445110 0.2054 BFGS: 367 18:43:33 -114.445209 0.2061 BFGS: 368 18:43:34 -114.445308 0.2078 BFGS: 369 18:43:35 -114.445405 0.2082 BFGS: 370 18:43:36 -114.445509 0.2110 BFGS: 371 18:43:36 -114.445613 0.2099 BFGS: 372 18:43:37 -114.445734 0.2157 BFGS: 373 18:43:37 -114.445852 0.2113 BFGS: 374 18:43:38 -114.445994 0.2195 BFGS: 375 18:43:39 -114.446140 0.2161 BFGS: 376 18:43:39 -114.446321 0.2207 BFGS: 377 18:43:40 -114.446515 0.2203 BFGS: 378 18:43:41 -114.446743 0.2228 BFGS: 379 18:43:42 -114.446995 0.2233 BFGS: 380 18:43:42 -114.447280 0.2251 BFGS: 381 18:43:43 -114.447594 0.2257 BFGS: 382 18:43:44 -114.447940 0.2271 BFGS: 383 18:43:45 -114.448319 0.2275 BFGS: 384 18:43:46 -114.448727 0.2285 BFGS: 385 18:43:47 -114.449169 0.2286 BFGS: 386 18:43:47 -114.449640 0.2294 BFGS: 387 18:43:48 -114.450148 0.2290 BFGS: 388 18:43:49 -114.450683 0.2296 BFGS: 389 18:43:50 -114.451258 0.2284 BFGS: 390 18:43:50 -114.451853 0.2293 BFGS: 391 18:43:51 -114.452494 0.2266 BFGS: 392 18:43:52 -114.453141 0.2289 BFGS: 393 18:43:52 -114.453823 0.2230 BFGS: 394 18:43:53 -114.454508 0.2284 BFGS: 395 18:43:54 -114.455223 0.2197 BFGS: 396 18:43:54 -114.455963 0.2248 BFGS: 397 18:43:55 -114.456741 0.2181 BFGS: 398 18:43:56 -114.457558 0.2199 BFGS: 399 18:43:57 -114.458394 0.2149 BFGS: 400 18:43:58 -114.459279 0.2148 BFGS: 401 18:43:58 -114.460153 0.2102 BFGS: 402 18:43:59 -114.461074 0.2093 BFGS: 403 18:44:00 -114.461966 0.2039 BFGS: 404 18:44:00 -114.462915 0.2034 BFGS: 405 18:44:01 -114.463800 0.1960 BFGS: 406 18:44:02 -114.464786 0.1977 BFGS: 407 18:44:03 -114.465634 0.1878 BFGS: 408 18:44:03 -114.466616 0.1887 BFGS: 409 18:44:04 -114.467470 0.1811 BFGS: 410 18:44:04 -114.468383 0.1763 BFGS: 411 18:44:05 -114.469252 0.1723 BFGS: 412 18:44:05 -114.470103 0.1625 BFGS: 413 18:44:07 -114.470980 0.1642 BFGS: 414 18:44:07 -114.471744 0.1458 BFGS: 415 18:44:08 -114.472638 0.1588 BFGS: 416 18:44:09 -114.473316 0.1352 BFGS: 417 18:44:10 -114.474128 0.1420 BFGS: 418 18:44:10 -114.474790 0.1370 BFGS: 419 18:44:11 -114.475395 0.1346 BFGS: 420 18:44:12 -114.476071 0.1420 BFGS: 421 18:44:12 -114.476605 0.1269 BFGS: 422 18:44:14 -114.476597 0.1472 BFGS: 423 18:44:15 -114.477414 0.0945 BFGS: 424 18:44:16 -114.477583 0.0895 BFGS: 425 18:44:17 -114.477957 0.0797 BFGS: 426 18:44:17 -114.478282 0.0714 BFGS: 427 18:44:18 -114.478606 0.0708 BFGS: 428 18:44:19 -114.478882 0.0651 BFGS: 429 18:44:19 -114.479157 0.0587 BFGS: 430 18:44:20 -114.479295 0.0398 BFGS: 431 18:44:21 -114.479423 0.0307 BFGS: 432 18:44:22 -114.479521 0.0237 BFGS: 433 18:44:23 -114.479560 0.0444 BFGS: 434 18:44:24 -114.479598 0.0240 BFGS: 435 18:44:24 -114.479623 0.0236 BFGS: 436 18:44:25 -114.479694 0.0392 BFGS: 437 18:44:26 -114.479723 0.0200 BFGS: 438 18:44:26 -114.479743 0.0193 BFGS: 439 18:44:27 -114.479769 0.0154 BFGS: 440 18:44:28 -114.479782 0.0140 BFGS: 441 18:44:28 -114.479786 0.0325 BFGS: 442 18:44:29 -114.479793 0.0086 BFGS: 443 18:44:30 -114.479798 0.0125 BFGS: 444 18:44:30 -114.479806 0.0133 BFGS: 445 18:44:31 -114.479817 0.0127 BFGS: 446 18:44:32 -114.479827 0.0286 BFGS: 447 18:44:33 -114.479836 0.0034 BFGS: 448 18:44:33 -114.479840 0.0053 BFGS: 449 18:44:34 -114.479843 0.0052 BFGS: 450 18:44:34 -114.479845 0.0027 BFGS: 451 18:44:35 -114.479847 0.0014 BFGS: 452 18:44:36 -114.479848 0.0006 BFGS: 453 18:44:37 -114.479848 0.0001 BFGS: 454 18:44:37 -114.479848 0.0000 BFGS: 455 18:44:37 -114.479848 0.0000 BFGS: 456 18:44:38 -114.479848 0.0000 BFGS: 457 18:44:39 -114.479848 0.0000 BFGS: 458 18:44:40 -114.479848 0.0000 BFGS: 459 18:44:41 -114.479848 0.0000 BFGS: 460 18:44:42 -114.479848 0.0000 BFGS: 461 18:44:43 -114.479848 0.0000 BFGS: 462 18:44:43 -114.479848 0.0000 BFGS: 463 18:44:44 -114.479848 0.0000 BFGS: 464 18:44:45 -114.479848 0.0000 BFGS: 465 18:44:46 -114.479848 0.0000 BFGS: 466 18:44:46 -114.479848 0.0000 BFGS: 467 18:44:47 -114.479848 0.0000 BFGS: 468 18:44:48 -114.479848 0.0000 BFGS: 469 18:44:48 -114.479848 0.0000 BFGS: 470 18:44:49 -114.479848 0.0000 BFGS: 471 18:44:49 -114.479848 0.0000 BFGS: 472 18:44:50 -114.479848 0.0000 BFGS: 473 18:44:51 -114.479848 0.0000 BFGS: 474 18:44:52 -114.479848 0.0000 BFGS: 475 18:44:52 -114.479848 0.0000 BFGS: 476 18:44:53 -114.479848 0.0000 BFGS: 477 18:44:54 -114.479848 0.0000 BFGS: 478 18:44:55 -114.479848 0.0000 BFGS: 479 18:44:56 -114.479848 0.0000 BFGS: 480 18:44:56 -114.479848 0.0000 BFGS: 481 18:44:57 -114.479848 0.0000 BFGS: 482 18:44:58 -114.479848 0.0000 BFGS: 483 18:44:59 -114.479848 0.0000 BFGS: 484 18:44:59 -114.479848 0.0000 BFGS: 485 18:45:00 -114.479848 0.0000 BFGS: 486 18:45:02 -114.479848 0.0000 BFGS: 487 18:45:02 -114.479848 0.0000 BFGS: 488 18:45:04 -114.479848 0.0000 BFGS: 489 18:45:05 -114.479848 0.0000 BFGS: 490 18:45:05 -114.479848 0.0000 BFGS: 491 18:45:06 -114.479848 0.0000 BFGS: 492 18:45:07 -114.479848 0.0000 BFGS: 493 18:45:07 -114.479848 0.0000 BFGS: 494 18:45:08 -114.479848 0.0000 BFGS: 495 18:45:09 -114.479848 0.0000 BFGS: 496 18:45:09 -114.479848 0.0000 BFGS: 497 18:45:10 -114.479848 0.0000 Minimization converged after 497 steps. Maximum force component: 7.052277561086656e-09 eV/Angstrom Maximum stress component: 2.176935458758601e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[1.20370622e-35 8.64474677e-01 7.06022938e-01] [0.00000000e+00 1.35525323e-01 2.06022938e-01] [5.00000000e-01 3.64474677e-01 7.06022938e-01] [5.00000000e-01 6.35525323e-01 2.06022938e-01] [0.00000000e+00 8.54569184e-01 1.06304911e-02] [1.00798580e-34 1.45430816e-01 5.10630491e-01] [5.00000000e-01 3.54569184e-01 1.06304911e-02] [5.00000000e-01 6.45430816e-01 5.10630491e-01] [0.00000000e+00 7.04008544e-01 5.97819484e-01] [7.30717674e-36 2.95991456e-01 9.78194838e-02] [5.00000000e-01 2.04008544e-01 5.97819484e-01] [5.00000000e-01 7.95991456e-01 9.78194838e-02] [3.54087031e-01 1.41337394e-01 9.37764516e-01] [6.45912969e-01 8.58662606e-01 4.37764516e-01] [3.54087031e-01 8.58662606e-01 4.37764516e-01] [6.45912969e-01 1.41337394e-01 9.37764516e-01] [8.54087031e-01 6.41337394e-01 9.37764516e-01] [1.45912969e-01 3.58662606e-01 4.37764516e-01] [8.54087031e-01 3.58662606e-01 4.37764516e-01] [1.45912969e-01 6.41337394e-01 9.37764516e-01] [8.06833675e-01 9.75805772e-01 7.11182677e-01] [1.93166325e-01 2.41942277e-02 2.11182677e-01] [8.06833675e-01 2.41942277e-02 2.11182677e-01] [1.93166325e-01 9.75805772e-01 7.11182677e-01] [3.06833675e-01 4.75805772e-01 7.11182677e-01] [6.93166325e-01 5.24194228e-01 2.11182677e-01] [3.06833675e-01 5.24194228e-01 2.11182677e-01] [6.93166325e-01 4.75805772e-01 7.11182677e-01] [0.00000000e+00 7.43609962e-01 9.07922692e-01] [0.00000000e+00 2.56390038e-01 4.07922692e-01] [5.00000000e-01 2.43609962e-01 9.07922692e-01] [5.00000000e-01 7.56390038e-01 4.07922692e-01]] cellpar = Cell([5.341230363176626, 5.70337745407763, 7.286953477641108]) forces = [[ 1.31671494e-31 -1.21531948e-09 1.07477179e-09] [ 0.00000000e+00 1.21531948e-09 1.07477179e-09] [ 0.00000000e+00 -1.21531948e-09 1.07477179e-09] [ 0.00000000e+00 1.21531948e-09 1.07477179e-09] [ 0.00000000e+00 1.53465305e-10 5.30145089e-10] [ 0.00000000e+00 -1.53465305e-10 5.30145089e-10] [ 0.00000000e+00 1.53465305e-10 5.30145089e-10] [ 0.00000000e+00 -1.53465305e-10 5.30145089e-10] [ 0.00000000e+00 3.16775153e-10 1.07867663e-09] [ 0.00000000e+00 -3.16775153e-10 1.07867663e-09] [ 0.00000000e+00 3.16775153e-10 1.07867663e-09] [ 0.00000000e+00 -3.16775153e-10 1.07867663e-09] [-5.34928128e-09 -3.82692716e-09 1.58816432e-09] [ 5.34928128e-09 3.82692716e-09 1.58816432e-09] [-5.34928128e-09 3.82692716e-09 1.58816432e-09] [ 5.34928128e-09 -3.82692716e-09 1.58816432e-09] [-5.34928128e-09 -3.82692716e-09 1.58816432e-09] [ 5.34928128e-09 3.82692716e-09 1.58816432e-09] [-5.34928128e-09 3.82692716e-09 1.58816432e-09] [ 5.34928128e-09 -3.82692716e-09 1.58816432e-09] [-3.09954905e-10 5.13359150e-10 -6.55119974e-10] [ 3.09954905e-10 -5.13359150e-10 -6.55119974e-10] [-3.09954905e-10 -5.13359150e-10 -6.55119974e-10] [ 3.09954905e-10 5.13359150e-10 -6.55119974e-10] [-3.09954905e-10 5.13359150e-10 -6.55119974e-10] [ 3.09954905e-10 -5.13359150e-10 -6.55119974e-10] [-3.09954905e-10 -5.13359150e-10 -6.55119974e-10] [ 3.09954905e-10 5.13359150e-10 -6.55119974e-10] [ 0.00000000e+00 7.05227756e-09 -4.54968004e-09] [ 0.00000000e+00 -7.05227756e-09 -4.54968004e-09] [ 0.00000000e+00 7.05227756e-09 -4.54968004e-09] [ 0.00000000e+00 -7.05227756e-09 -4.54968004e-09]] stress = [-2.17693546e-10 -1.59815637e-10 2.19674761e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5635753535495 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15782677 0.29620694] [0. 0.26337237 0.46394589] [0. 0.21136896 0.9308752 ] [0.84404595 0.05406375 0.28869512] [0.37149701 0.88547934 0.06753691] [0. 0.2959247 0.07620791]] spacegroup = 36 cell = [[6.4412, 0, 0], [0, 6.7454, 0], [0, 0, 5.9201]] ========================================= Step Time Energy fmax BFGS: 0 18:45:17 -111.358359 6.1249 BFGS: 1 18:45:18 -113.191173 7.3235 BFGS: 2 18:45:19 -110.278819 22.1040 BFGS: 3 18:45:19 -113.964677 2.4635 BFGS: 4 18:45:20 -114.147558 1.5538 BFGS: 5 18:45:20 -114.229052 0.5684 BFGS: 6 18:45:21 -114.236413 0.1602 BFGS: 7 18:45:22 -114.237472 0.1407 BFGS: 8 18:45:23 -114.238432 0.1572 BFGS: 9 18:45:23 -114.239476 0.0826 BFGS: 10 18:45:24 -114.241412 0.1149 BFGS: 11 18:45:25 -114.243129 0.1838 BFGS: 12 18:45:25 -114.245905 0.1878 BFGS: 13 18:45:26 -114.247682 0.0999 BFGS: 14 18:45:27 -114.248494 0.0345 BFGS: 15 18:45:27 -114.248953 0.0388 BFGS: 16 18:45:28 -114.249657 0.0905 BFGS: 17 18:45:29 -114.250835 0.1335 BFGS: 18 18:45:30 -114.252600 0.1409 BFGS: 19 18:45:30 -114.254351 0.0887 BFGS: 20 18:45:31 -114.255685 0.0693 BFGS: 21 18:45:32 -114.257095 0.1114 BFGS: 22 18:45:33 -114.259931 0.2321 BFGS: 23 18:45:35 -114.265442 0.4085 BFGS: 24 18:45:35 -114.274020 0.5460 BFGS: 25 18:45:36 -114.288391 0.5898 BFGS: 26 18:45:37 -114.306747 0.4880 BFGS: 27 18:45:38 -114.321707 0.4264 BFGS: 28 18:45:39 -114.333430 0.3460 BFGS: 29 18:45:41 -114.341026 0.1412 BFGS: 30 18:45:42 -114.346017 0.2733 BFGS: 31 18:45:43 -114.348182 0.1196 BFGS: 32 18:45:44 -114.349629 0.0828 BFGS: 33 18:45:45 -114.350541 0.1878 BFGS: 34 18:45:46 -114.352007 0.5117 BFGS: 35 18:45:47 -114.354976 0.3515 BFGS: 36 18:45:48 -114.365526 0.1735 BFGS: 37 18:45:49 -114.373357 0.4052 BFGS: 38 18:45:50 -114.382563 0.6250 BFGS: 39 18:45:51 -114.387776 0.2486 BFGS: 40 18:45:51 -114.389501 0.0795 BFGS: 41 18:45:52 -114.390269 0.0447 BFGS: 42 18:45:53 -114.390868 0.0417 BFGS: 43 18:45:54 -114.391334 0.0534 BFGS: 44 18:45:55 -114.391941 0.0860 BFGS: 45 18:45:55 -114.393096 0.1165 BFGS: 46 18:45:56 -114.395939 0.1712 BFGS: 47 18:45:57 -114.398586 0.1454 BFGS: 48 18:45:57 -114.399124 0.0432 BFGS: 49 18:45:58 -114.399431 0.0530 BFGS: 50 18:45:59 -114.399550 0.0201 BFGS: 51 18:46:00 -114.399596 0.0198 BFGS: 52 18:46:01 -114.399786 0.0181 BFGS: 53 18:46:02 -114.399711 0.0672 BFGS: 54 18:46:03 -114.400409 0.0734 BFGS: 55 18:46:03 -114.402591 0.0507 BFGS: 56 18:46:04 -114.404763 0.0516 BFGS: 57 18:46:05 -114.406842 0.0525 BFGS: 58 18:46:07 -114.408830 0.0504 BFGS: 59 18:46:08 -114.410749 0.0473 BFGS: 60 18:46:09 -114.412625 0.0436 BFGS: 61 18:46:10 -114.414474 0.0398 BFGS: 62 18:46:11 -114.416304 0.0379 BFGS: 63 18:46:12 -114.418119 0.0390 BFGS: 64 18:46:14 -114.419921 0.0397 BFGS: 65 18:46:14 -114.421709 0.0401 BFGS: 66 18:46:16 -114.423480 0.0401 BFGS: 67 18:46:16 -114.425232 0.0398 BFGS: 68 18:46:17 -114.426960 0.0392 BFGS: 69 18:46:18 -114.428659 0.0384 BFGS: 70 18:46:19 -114.430324 0.0372 BFGS: 71 18:46:19 -114.431946 0.0359 BFGS: 72 18:46:20 -114.433517 0.0374 BFGS: 73 18:46:21 -114.435025 0.0382 BFGS: 74 18:46:22 -114.436457 0.0382 BFGS: 75 18:46:23 -114.437792 0.0371 BFGS: 76 18:46:23 -114.439003 0.0345 BFGS: 77 18:46:24 -114.440045 0.0295 BFGS: 78 18:46:25 -114.439746 0.0291 BFGS: 79 18:46:26 -114.440194 0.0182 BFGS: 80 18:46:26 -114.440049 0.0282 BFGS: 81 18:46:27 -114.440350 0.0111 BFGS: 82 18:46:28 -114.440394 0.0100 BFGS: 83 18:46:29 -114.440475 0.0265 BFGS: 84 18:46:31 -114.440805 0.0259 BFGS: 85 18:46:31 -114.443486 0.0530 BFGS: 86 18:46:31 -114.444191 0.0488 BFGS: 87 18:46:33 -114.444801 0.0319 BFGS: 88 18:46:33 -114.445289 0.0200 BFGS: 89 18:46:34 -114.445633 0.0150 BFGS: 90 18:46:35 -114.445762 0.0231 BFGS: 91 18:46:35 -114.445769 0.0200 BFGS: 92 18:46:36 -114.445818 0.0216 BFGS: 93 18:46:37 -114.444592 0.0326 BFGS: 94 18:46:38 -114.445686 0.0239 BFGS: 95 18:46:39 -114.445331 0.0232 BFGS: 96 18:46:40 -114.445768 0.0212 BFGS: 97 18:46:41 -114.444304 0.0507 BFGS: 98 18:46:42 -114.445719 0.0263 BFGS: 99 18:46:42 -114.445349 0.0270 BFGS: 100 18:46:43 -114.445781 0.0205 BFGS: 101 18:46:44 -114.444348 0.0538 BFGS: 102 18:46:45 -114.445734 0.0271 BFGS: 103 18:46:46 -114.445372 0.0275 BFGS: 104 18:46:47 -114.445798 0.0203 BFGS: 105 18:46:48 -114.444376 0.0549 BFGS: 106 18:46:49 -114.445747 0.0275 BFGS: 107 18:46:49 -114.445391 0.0277 BFGS: 108 18:46:50 -114.445816 0.0202 BFGS: 109 18:46:51 -114.444400 0.0553 BFGS: 110 18:46:52 -114.445760 0.0277 BFGS: 111 18:46:52 -114.445409 0.0279 BFGS: 112 18:46:53 -114.445835 0.0202 BFGS: 113 18:46:53 -114.444422 0.0556 BFGS: 114 18:46:55 -114.445774 0.0279 BFGS: 115 18:46:56 -114.445427 0.0280 BFGS: 116 18:46:56 -114.445854 0.0202 BFGS: 117 18:46:57 -114.444441 0.0558 BFGS: 118 18:46:57 -114.445789 0.0281 BFGS: 119 18:46:58 -114.445444 0.0281 BFGS: 120 18:46:58 -114.445873 0.0201 BFGS: 121 18:47:00 -114.444459 0.0560 BFGS: 122 18:47:00 -114.445803 0.0282 BFGS: 123 18:47:01 -114.445462 0.0282 BFGS: 124 18:47:02 -114.445893 0.0201 BFGS: 125 18:47:03 -114.444476 0.0561 BFGS: 126 18:47:04 -114.445819 0.0284 BFGS: 127 18:47:04 -114.445480 0.0282 BFGS: 128 18:47:05 -114.445914 0.0200 BFGS: 129 18:47:06 -114.444492 0.0563 BFGS: 130 18:47:06 -114.445834 0.0286 BFGS: 131 18:47:07 -114.445499 0.0282 BFGS: 132 18:47:08 -114.445935 0.0200 BFGS: 133 18:47:08 -114.444507 0.0564 BFGS: 134 18:47:09 -114.445850 0.0288 BFGS: 135 18:47:10 -114.445518 0.0282 BFGS: 136 18:47:11 -114.445956 0.0199 BFGS: 137 18:47:12 -114.444523 0.0565 BFGS: 138 18:47:13 -114.445866 0.0289 BFGS: 139 18:47:13 -114.445537 0.0282 BFGS: 140 18:47:14 -114.445979 0.0199 BFGS: 141 18:47:15 -114.444538 0.0567 BFGS: 142 18:47:17 -114.445883 0.0291 BFGS: 143 18:47:17 -114.445557 0.0282 BFGS: 144 18:47:18 -114.446002 0.0198 BFGS: 145 18:47:19 -114.444553 0.0568 BFGS: 146 18:47:20 -114.445900 0.0293 BFGS: 147 18:47:21 -114.445578 0.0282 BFGS: 148 18:47:21 -114.446026 0.0198 BFGS: 149 18:47:22 -114.444568 0.0570 BFGS: 150 18:47:23 -114.445918 0.0295 BFGS: 151 18:47:24 -114.445600 0.0282 BFGS: 152 18:47:24 -114.446050 0.0197 BFGS: 153 18:47:25 -114.444583 0.0572 BFGS: 154 18:47:26 -114.445937 0.0297 BFGS: 155 18:47:26 -114.445621 0.0282 BFGS: 156 18:47:27 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20:26:11 -114.466477 0.0251 BFGS: 9772 20:26:11 -114.466126 0.0282 BFGS: 9773 20:26:12 -114.466579 0.0216 BFGS: 9774 20:26:12 -114.465271 0.0501 BFGS: 9775 20:26:13 -114.466477 0.0251 BFGS: 9776 20:26:14 -114.466126 0.0282 BFGS: 9777 20:26:14 -114.466579 0.0216 BFGS: 9778 20:26:15 -114.465271 0.0501 BFGS: 9779 20:26:16 -114.466477 0.0251 BFGS: 9780 20:26:17 -114.466126 0.0282 BFGS: 9781 20:26:17 -114.466579 0.0216 BFGS: 9782 20:26:18 -114.465271 0.0501 BFGS: 9783 20:26:18 -114.466477 0.0251 BFGS: 9784 20:26:19 -114.466126 0.0282 BFGS: 9785 20:26:20 -114.466579 0.0216 BFGS: 9786 20:26:20 -114.465271 0.0501 BFGS: 9787 20:26:21 -114.466477 0.0251 BFGS: 9788 20:26:22 -114.466126 0.0282 BFGS: 9789 20:26:23 -114.466579 0.0216 BFGS: 9790 20:26:23 -114.465271 0.0501 BFGS: 9791 20:26:24 -114.466477 0.0251 BFGS: 9792 20:26:24 -114.466126 0.0282 BFGS: 9793 20:26:25 -114.466579 0.0216 BFGS: 9794 20:26:26 -114.465271 0.0501 BFGS: 9795 20:26:27 -114.466477 0.0251 BFGS: 9796 20:26:27 -114.466126 0.0282 BFGS: 9797 20:26:28 -114.466579 0.0216 BFGS: 9798 20:26:29 -114.465271 0.0501 BFGS: 9799 20:26:29 -114.466477 0.0251 BFGS: 9800 20:26:30 -114.466126 0.0282 BFGS: 9801 20:26:30 -114.466580 0.0216 BFGS: 9802 20:26:31 -114.465270 0.0501 BFGS: 9803 20:26:31 -114.466477 0.0251 BFGS: 9804 20:26:32 -114.466126 0.0282 BFGS: 9805 20:26:32 -114.466580 0.0216 BFGS: 9806 20:26:33 -114.465270 0.0501 BFGS: 9807 20:26:33 -114.466477 0.0251 BFGS: 9808 20:26:33 -114.466126 0.0282 BFGS: 9809 20:26:33 -114.466580 0.0216 BFGS: 9810 20:26:33 -114.465270 0.0501 BFGS: 9811 20:26:33 -114.466477 0.0251 BFGS: 9812 20:26:33 -114.466126 0.0282 BFGS: 9813 20:26:33 -114.466580 0.0216 BFGS: 9814 20:26:33 -114.465270 0.0501 BFGS: 9815 20:26:34 -114.466477 0.0251 BFGS: 9816 20:26:34 -114.466126 0.0282 BFGS: 9817 20:26:34 -114.466580 0.0216 BFGS: 9818 20:26:34 -114.465270 0.0501 BFGS: 9819 20:26:35 -114.466477 0.0251 BFGS: 9820 20:26:36 -114.466127 0.0282 BFGS: 9821 20:26:37 -114.466580 0.0216 BFGS: 9822 20:26:37 -114.465270 0.0501 BFGS: 9823 20:26:38 -114.466477 0.0251 BFGS: 9824 20:26:38 -114.466127 0.0282 BFGS: 9825 20:26:39 -114.466580 0.0216 BFGS: 9826 20:26:39 -114.465270 0.0502 BFGS: 9827 20:26:40 -114.466478 0.0251 BFGS: 9828 20:26:40 -114.466127 0.0282 BFGS: 9829 20:26:41 -114.466580 0.0216 BFGS: 9830 20:26:42 -114.465270 0.0502 BFGS: 9831 20:26:43 -114.466478 0.0251 BFGS: 9832 20:26:43 -114.466127 0.0282 BFGS: 9833 20:26:43 -114.466580 0.0216 BFGS: 9834 20:26:44 -114.465270 0.0502 BFGS: 9835 20:26:45 -114.466478 0.0251 BFGS: 9836 20:26:45 -114.466127 0.0282 BFGS: 9837 20:26:46 -114.466580 0.0216 BFGS: 9838 20:26:47 -114.465270 0.0502 BFGS: 9839 20:26:48 -114.466478 0.0251 BFGS: 9840 20:26:48 -114.466127 0.0282 BFGS: 9841 20:26:48 -114.466580 0.0216 BFGS: 9842 20:26:49 -114.465270 0.0502 BFGS: 9843 20:26:49 -114.466478 0.0251 BFGS: 9844 20:26:50 -114.466127 0.0282 BFGS: 9845 20:26:51 -114.466580 0.0216 BFGS: 9846 20:26:51 -114.465270 0.0502 BFGS: 9847 20:26:51 -114.466478 0.0251 BFGS: 9848 20:26:52 -114.466127 0.0282 BFGS: 9849 20:26:52 -114.466580 0.0216 BFGS: 9850 20:26:53 -114.465270 0.0502 BFGS: 9851 20:26:53 -114.466478 0.0251 BFGS: 9852 20:26:54 -114.466127 0.0282 BFGS: 9853 20:26:55 -114.466580 0.0216 BFGS: 9854 20:26:55 -114.465269 0.0502 BFGS: 9855 20:26:56 -114.466478 0.0251 BFGS: 9856 20:26:56 -114.466127 0.0282 BFGS: 9857 20:26:57 -114.466580 0.0216 BFGS: 9858 20:26:58 -114.465269 0.0502 BFGS: 9859 20:26:58 -114.466478 0.0251 BFGS: 9860 20:26:59 -114.466127 0.0282 BFGS: 9861 20:26:59 -114.466580 0.0216 BFGS: 9862 20:27:00 -114.465269 0.0502 BFGS: 9863 20:27:00 -114.466478 0.0251 BFGS: 9864 20:27:00 -114.466127 0.0282 BFGS: 9865 20:27:01 -114.466580 0.0216 BFGS: 9866 20:27:01 -114.465269 0.0502 BFGS: 9867 20:27:02 -114.466478 0.0251 BFGS: 9868 20:27:03 -114.466127 0.0282 BFGS: 9869 20:27:04 -114.466580 0.0216 BFGS: 9870 20:27:04 -114.465269 0.0502 BFGS: 9871 20:27:05 -114.466478 0.0251 BFGS: 9872 20:27:06 -114.466127 0.0282 BFGS: 9873 20:27:07 -114.466580 0.0216 BFGS: 9874 20:27:07 -114.465269 0.0502 BFGS: 9875 20:27:08 -114.466478 0.0251 BFGS: 9876 20:27:08 -114.466127 0.0282 BFGS: 9877 20:27:09 -114.466580 0.0216 BFGS: 9878 20:27:09 -114.465269 0.0502 BFGS: 9879 20:27:10 -114.466478 0.0251 BFGS: 9880 20:27:10 -114.466127 0.0282 BFGS: 9881 20:27:10 -114.466580 0.0216 BFGS: 9882 20:27:10 -114.465269 0.0502 BFGS: 9883 20:27:11 -114.466479 0.0251 BFGS: 9884 20:27:11 -114.466127 0.0282 BFGS: 9885 20:27:12 -114.466580 0.0216 BFGS: 9886 20:27:13 -114.465269 0.0502 BFGS: 9887 20:27:13 -114.466479 0.0251 BFGS: 9888 20:27:14 -114.466127 0.0282 BFGS: 9889 20:27:14 -114.466580 0.0216 BFGS: 9890 20:27:15 -114.465269 0.0502 BFGS: 9891 20:27:16 -114.466479 0.0251 BFGS: 9892 20:27:16 -114.466127 0.0282 BFGS: 9893 20:27:16 -114.466580 0.0216 BFGS: 9894 20:27:17 -114.465269 0.0502 BFGS: 9895 20:27:18 -114.466479 0.0251 BFGS: 9896 20:27:19 -114.466128 0.0282 BFGS: 9897 20:27:19 -114.466581 0.0216 BFGS: 9898 20:27:20 -114.465268 0.0502 BFGS: 9899 20:27:20 -114.466479 0.0251 BFGS: 9900 20:27:21 -114.466128 0.0282 BFGS: 9901 20:27:22 -114.466581 0.0216 BFGS: 9902 20:27:22 -114.465268 0.0502 BFGS: 9903 20:27:23 -114.466479 0.0251 BFGS: 9904 20:27:23 -114.466128 0.0282 BFGS: 9905 20:27:24 -114.466581 0.0216 BFGS: 9906 20:27:24 -114.465268 0.0502 BFGS: 9907 20:27:25 -114.466479 0.0250 BFGS: 9908 20:27:25 -114.466128 0.0282 BFGS: 9909 20:27:26 -114.466581 0.0216 BFGS: 9910 20:27:26 -114.465268 0.0502 BFGS: 9911 20:27:27 -114.466479 0.0250 BFGS: 9912 20:27:27 -114.466128 0.0282 BFGS: 9913 20:27:28 -114.466581 0.0216 BFGS: 9914 20:27:28 -114.465268 0.0502 BFGS: 9915 20:27:29 -114.466479 0.0250 BFGS: 9916 20:27:30 -114.466128 0.0282 BFGS: 9917 20:27:31 -114.466581 0.0216 BFGS: 9918 20:27:32 -114.465268 0.0502 BFGS: 9919 20:27:33 -114.466479 0.0250 BFGS: 9920 20:27:33 -114.466128 0.0282 BFGS: 9921 20:27:34 -114.466581 0.0216 BFGS: 9922 20:27:35 -114.465268 0.0502 BFGS: 9923 20:27:35 -114.466479 0.0250 BFGS: 9924 20:27:36 -114.466128 0.0282 BFGS: 9925 20:27:36 -114.466581 0.0216 BFGS: 9926 20:27:36 -114.465268 0.0502 BFGS: 9927 20:27:37 -114.466479 0.0250 BFGS: 9928 20:27:37 -114.466128 0.0282 BFGS: 9929 20:27:38 -114.466581 0.0216 BFGS: 9930 20:27:38 -114.465268 0.0502 BFGS: 9931 20:27:39 -114.466479 0.0250 BFGS: 9932 20:27:39 -114.466128 0.0282 BFGS: 9933 20:27:40 -114.466581 0.0216 BFGS: 9934 20:27:41 -114.465268 0.0502 BFGS: 9935 20:27:41 -114.466479 0.0250 BFGS: 9936 20:27:42 -114.466128 0.0282 BFGS: 9937 20:27:42 -114.466581 0.0216 BFGS: 9938 20:27:43 -114.465268 0.0502 BFGS: 9939 20:27:44 -114.466480 0.0250 BFGS: 9940 20:27:45 -114.466128 0.0282 BFGS: 9941 20:27:45 -114.466581 0.0216 BFGS: 9942 20:27:46 -114.465267 0.0502 BFGS: 9943 20:27:46 -114.466480 0.0250 BFGS: 9944 20:27:46 -114.466128 0.0282 BFGS: 9945 20:27:47 -114.466581 0.0216 BFGS: 9946 20:27:48 -114.465267 0.0502 BFGS: 9947 20:27:48 -114.466480 0.0250 BFGS: 9948 20:27:49 -114.466128 0.0282 BFGS: 9949 20:27:49 -114.466581 0.0216 BFGS: 9950 20:27:50 -114.465267 0.0502 BFGS: 9951 20:27:50 -114.466480 0.0250 BFGS: 9952 20:27:51 -114.466128 0.0282 BFGS: 9953 20:27:51 -114.466581 0.0216 BFGS: 9954 20:27:52 -114.465267 0.0502 BFGS: 9955 20:27:52 -114.466480 0.0250 BFGS: 9956 20:27:53 -114.466128 0.0282 BFGS: 9957 20:27:53 -114.466581 0.0216 BFGS: 9958 20:27:54 -114.465267 0.0502 BFGS: 9959 20:27:54 -114.466480 0.0250 BFGS: 9960 20:27:55 -114.466128 0.0282 BFGS: 9961 20:27:55 -114.466581 0.0216 BFGS: 9962 20:27:56 -114.465267 0.0502 BFGS: 9963 20:27:57 -114.466480 0.0250 BFGS: 9964 20:27:58 -114.466128 0.0282 BFGS: 9965 20:27:58 -114.466581 0.0216 BFGS: 9966 20:27:59 -114.465267 0.0502 BFGS: 9967 20:27:59 -114.466480 0.0250 BFGS: 9968 20:28:00 -114.466128 0.0282 BFGS: 9969 20:28:00 -114.466581 0.0216 BFGS: 9970 20:28:00 -114.465267 0.0502 BFGS: 9971 20:28:01 -114.466480 0.0250 BFGS: 9972 20:28:01 -114.466128 0.0282 BFGS: 9973 20:28:02 -114.466581 0.0216 BFGS: 9974 20:28:02 -114.465267 0.0502 BFGS: 9975 20:28:03 -114.466480 0.0250 BFGS: 9976 20:28:04 -114.466128 0.0282 BFGS: 9977 20:28:04 -114.466581 0.0216 BFGS: 9978 20:28:05 -114.465267 0.0502 BFGS: 9979 20:28:06 -114.466480 0.0250 BFGS: 9980 20:28:06 -114.466129 0.0282 BFGS: 9981 20:28:07 -114.466581 0.0216 BFGS: 9982 20:28:07 -114.465267 0.0502 BFGS: 9983 20:28:08 -114.466480 0.0250 BFGS: 9984 20:28:08 -114.466129 0.0282 BFGS: 9985 20:28:09 -114.466581 0.0216 BFGS: 9986 20:28:10 -114.465266 0.0502 BFGS: 9987 20:28:10 -114.466480 0.0250 BFGS: 9988 20:28:11 -114.466129 0.0282 BFGS: 9989 20:28:11 -114.466581 0.0216 BFGS: 9990 20:28:12 -114.465266 0.0502 BFGS: 9991 20:28:12 -114.466480 0.0250 BFGS: 9992 20:28:13 -114.466129 0.0282 BFGS: 9993 20:28:14 -114.466582 0.0216 BFGS: 9994 20:28:14 -114.465266 0.0502 BFGS: 9995 20:28:15 -114.466480 0.0250 BFGS: 9996 20:28:16 -114.466129 0.0282 BFGS: 9997 20:28:16 -114.466582 0.0216 BFGS: 9998 20:28:16 -114.465266 0.0502 BFGS: 9999 20:28:17 -114.466480 0.0250 BFGS: 10000 20:28:17 -114.466129 0.0282 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.025989965702570332 eV/Angstrom Maximum stress component: 0.0007030067528710576 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 1.35403753e-01 3.12463866e-01] [6.02650006e-34 8.64596247e-01 8.12463866e-01] [5.00000000e-01 6.35403753e-01 3.12463866e-01] [5.00000000e-01 3.64596247e-01 8.12463866e-01] [0.00000000e+00 2.52508431e-01 4.89282445e-01] [0.00000000e+00 7.47491569e-01 9.89282445e-01] [5.00000000e-01 7.52508431e-01 4.89282445e-01] [5.00000000e-01 2.47491569e-01 9.89282445e-01] [7.96379056e-36 2.12136181e-01 9.32599360e-01] [4.34818115e-37 7.87863819e-01 4.32599360e-01] [5.00000000e-01 7.12136181e-01 9.32599360e-01] [5.00000000e-01 2.87863819e-01 4.32599360e-01] [8.43112174e-01 3.28422852e-02 2.78915371e-01] [1.56887826e-01 9.67157715e-01 7.78915371e-01] [8.43112174e-01 9.67157715e-01 7.78915371e-01] [1.56887826e-01 3.28422852e-02 2.78915371e-01] [3.43112174e-01 5.32842285e-01 2.78915371e-01] [6.56887826e-01 4.67157715e-01 7.78915371e-01] [3.43112174e-01 4.67157715e-01 7.78915371e-01] [6.56887826e-01 5.32842285e-01 2.78915371e-01] [3.80995742e-01 9.02240969e-01 5.37275705e-02] [6.19004258e-01 9.77590311e-02 5.53727571e-01] [3.80995742e-01 9.77590311e-02 5.53727571e-01] [6.19004258e-01 9.02240969e-01 5.37275705e-02] [8.80995742e-01 4.02240969e-01 5.37275705e-02] [1.19004258e-01 5.97759031e-01 5.53727571e-01] [8.80995742e-01 5.97759031e-01 5.53727571e-01] [1.19004258e-01 4.02240969e-01 5.37275705e-02] [0.00000000e+00 3.01898315e-01 8.00684379e-02] [1.75341513e-36 6.98101685e-01 5.80068438e-01] [5.00000000e-01 8.01898315e-01 8.00684379e-02] [5.00000000e-01 1.98101685e-01 5.80068438e-01]] cellpar = Cell([6.566462063592915, 6.013641062394796, 5.54039715077549]) forces = [[ 0.00000000e+00 -3.70386092e-04 1.51696264e-03] [ 0.00000000e+00 3.70386092e-04 1.51696264e-03] [ 0.00000000e+00 -3.70386092e-04 1.51696264e-03] [ 0.00000000e+00 3.70386092e-04 1.51696264e-03] [ 0.00000000e+00 9.98117739e-05 1.32867819e-04] [ 0.00000000e+00 -9.98117739e-05 1.32867819e-04] [ 0.00000000e+00 9.98117739e-05 1.32867819e-04] [ 0.00000000e+00 -9.98117739e-05 1.32867819e-04] [ 0.00000000e+00 8.24364152e-04 1.95596890e-04] [ 0.00000000e+00 -8.24364152e-04 1.95596890e-04] [ 0.00000000e+00 8.24364152e-04 1.95596890e-04] [ 0.00000000e+00 -8.24364152e-04 1.95596890e-04] [ 7.71157376e-03 1.32318940e-02 -9.30002393e-03] [-7.71157376e-03 -1.32318940e-02 -9.30002393e-03] [ 7.71157376e-03 -1.32318940e-02 -9.30002393e-03] [-7.71157376e-03 1.32318940e-02 -9.30002393e-03] [ 7.71157376e-03 1.32318940e-02 -9.30002393e-03] [-7.71157376e-03 -1.32318940e-02 -9.30002393e-03] [ 7.71157376e-03 -1.32318940e-02 -9.30002393e-03] [-7.71157376e-03 1.32318940e-02 -9.30002393e-03] [-7.37409246e-05 -1.20123517e-04 -2.46316247e-04] [ 7.37409246e-05 1.20123517e-04 -2.46316247e-04] [-7.37409246e-05 1.20123517e-04 -2.46316247e-04] [ 7.37409246e-05 -1.20123517e-04 -2.46316247e-04] [-7.37409246e-05 -1.20123517e-04 -2.46316247e-04] [ 7.37409246e-05 1.20123517e-04 -2.46316247e-04] [-7.37409246e-05 1.20123517e-04 -2.46316247e-04] [ 7.37409246e-05 -1.20123517e-04 -2.46316247e-04] [ 0.00000000e+00 -2.59899657e-02 1.72472530e-02] [ 0.00000000e+00 2.59899657e-02 1.72472530e-02] [ 0.00000000e+00 -2.59899657e-02 1.72472530e-02] [ 0.00000000e+00 2.59899657e-02 1.72472530e-02]] stress = [0.00022899 0.00070301 0.00042762 0. 0. 0. ] energy per atom = -3.5631466389168427 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15359558 0.28826404] [0. 0.18289626 0.94094948] [0. 0.26822415 0.43822572] [0.36746405 0.86524927 0.05492277] [0.83972113 0.04989785 0.28960023] [0. 0.27656736 0.07041476]] spacegroup = 36 cell = [[6.2619, 0, 0], [0, 6.7651, 0], [0, 0, 6.269]] ========================================= Step Time Energy fmax BFGS: 0 20:28:41 -111.238109 6.0432 BFGS: 1 20:28:42 -113.002186 8.0393 BFGS: 2 20:28:42 -110.607200 21.8262 BFGS: 3 20:28:43 -113.912082 2.4532 BFGS: 4 20:28:43 -114.108273 1.8150 BFGS: 5 20:28:43 -114.208433 0.6041 BFGS: 6 20:28:44 -114.213976 0.1500 BFGS: 7 20:28:44 -114.214466 0.3167 BFGS: 8 20:28:45 -114.217517 0.1424 BFGS: 9 20:28:45 -114.219655 0.0976 BFGS: 10 20:28:46 -114.224436 0.2156 BFGS: 11 20:28:46 -114.229491 0.2729 BFGS: 12 20:28:47 -114.235135 0.2282 BFGS: 13 20:28:48 -114.239268 0.1060 BFGS: 14 20:28:48 -114.241325 0.0584 BFGS: 15 20:28:49 -114.242563 0.0864 BFGS: 16 20:28:49 -114.244473 0.1003 BFGS: 17 20:28:50 -114.247759 0.1372 BFGS: 18 20:28:51 -114.253108 0.2125 BFGS: 19 20:28:52 -114.257559 0.1988 BFGS: 20 20:28:52 -114.262119 0.1165 BFGS: 21 20:28:53 -114.265474 0.1205 BFGS: 22 20:28:53 -114.273013 0.2999 BFGS: 23 20:28:54 -114.282223 0.4726 BFGS: 24 20:28:55 -114.295817 0.5330 BFGS: 25 20:28:55 -114.311664 0.4203 BFGS: 26 20:28:56 -114.325288 0.1725 BFGS: 27 20:28:56 -114.328582 0.0667 BFGS: 28 20:28:56 -114.329546 0.0708 BFGS: 29 20:28:57 -114.330335 0.2252 BFGS: 30 20:28:57 -114.331304 0.1304 BFGS: 31 20:28:58 -114.333475 0.0970 BFGS: 32 20:28:58 -114.335365 0.2030 BFGS: 33 20:28:59 -114.338295 0.3162 BFGS: 34 20:28:59 -114.341861 0.3299 BFGS: 35 20:29:00 -114.345619 0.1704 BFGS: 36 20:29:00 -114.346192 0.0423 BFGS: 37 20:29:00 -114.346402 0.0479 BFGS: 38 20:29:00 -114.346537 0.0226 BFGS: 39 20:29:00 -114.346622 0.0342 BFGS: 40 20:29:00 -114.346884 0.0417 BFGS: 41 20:29:00 -114.348023 0.0952 BFGS: 42 20:29:00 -114.349032 0.0651 BFGS: 43 20:29:00 -114.352893 0.0690 BFGS: 44 20:29:00 -114.354706 0.0700 BFGS: 45 20:29:00 -114.356063 0.0821 BFGS: 46 20:29:01 -114.356402 0.0266 BFGS: 47 20:29:01 -114.356581 0.0259 BFGS: 48 20:29:01 -114.357060 0.0364 BFGS: 49 20:29:01 -114.357555 0.0468 BFGS: 50 20:29:01 -114.358844 0.0821 BFGS: 51 20:29:01 -114.360563 0.1011 BFGS: 52 20:29:01 -114.362456 0.1253 BFGS: 53 20:29:01 -114.364417 0.1344 BFGS: 54 20:29:01 -114.366506 0.1628 BFGS: 55 20:29:02 -114.368437 0.1444 BFGS: 56 20:29:02 -114.370632 0.2208 BFGS: 57 20:29:02 -114.372311 0.1656 BFGS: 58 20:29:02 -114.374239 0.2033 BFGS: 59 20:29:02 -114.375962 0.1835 BFGS: 60 20:29:02 -114.377791 0.1761 BFGS: 61 20:29:03 -114.378240 0.1008 BFGS: 62 20:29:03 -114.380016 0.0842 BFGS: 63 20:29:04 -114.380711 0.0323 BFGS: 64 20:29:04 -114.381022 0.0239 BFGS: 65 20:29:05 -114.381358 0.0208 BFGS: 66 20:29:05 -114.381472 0.0256 BFGS: 67 20:29:06 -114.381601 0.0218 BFGS: 68 20:29:07 -114.381983 0.0320 BFGS: 69 20:29:07 -114.383873 0.0683 BFGS: 70 20:29:07 -114.385810 0.0935 BFGS: 71 20:29:08 -114.387864 0.1107 BFGS: 72 20:29:08 -114.390001 0.1225 BFGS: 73 20:29:09 -114.392180 0.1305 BFGS: 74 20:29:09 -114.394370 0.1347 BFGS: 75 20:29:10 -114.396544 0.1360 BFGS: 76 20:29:10 -114.398687 0.1352 BFGS: 77 20:29:11 -114.400784 0.1333 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21:30:13 -114.466597 0.0214 BFGS: 9722 21:30:14 -114.464968 0.0523 BFGS: 9723 21:30:14 -114.466516 0.0247 BFGS: 9724 21:30:14 -114.466141 0.0288 BFGS: 9725 21:30:15 -114.466597 0.0214 BFGS: 9726 21:30:15 -114.464968 0.0523 BFGS: 9727 21:30:16 -114.466516 0.0247 BFGS: 9728 21:30:16 -114.466141 0.0288 BFGS: 9729 21:30:16 -114.466597 0.0214 BFGS: 9730 21:30:16 -114.464968 0.0523 BFGS: 9731 21:30:17 -114.466516 0.0247 BFGS: 9732 21:30:17 -114.466141 0.0288 BFGS: 9733 21:30:17 -114.466597 0.0214 BFGS: 9734 21:30:17 -114.464968 0.0523 BFGS: 9735 21:30:18 -114.466516 0.0247 BFGS: 9736 21:30:18 -114.466141 0.0288 BFGS: 9737 21:30:18 -114.466597 0.0214 BFGS: 9738 21:30:18 -114.464968 0.0523 BFGS: 9739 21:30:19 -114.466516 0.0247 BFGS: 9740 21:30:19 -114.466141 0.0288 BFGS: 9741 21:30:19 -114.466597 0.0214 BFGS: 9742 21:30:19 -114.464968 0.0523 BFGS: 9743 21:30:19 -114.466516 0.0247 BFGS: 9744 21:30:19 -114.466141 0.0288 BFGS: 9745 21:30:19 -114.466597 0.0214 BFGS: 9746 21:30:19 -114.464968 0.0523 BFGS: 9747 21:30:19 -114.466516 0.0247 BFGS: 9748 21:30:20 -114.466141 0.0288 BFGS: 9749 21:30:20 -114.466597 0.0214 BFGS: 9750 21:30:20 -114.464968 0.0523 BFGS: 9751 21:30:21 -114.466516 0.0247 BFGS: 9752 21:30:21 -114.466141 0.0288 BFGS: 9753 21:30:21 -114.466597 0.0214 BFGS: 9754 21:30:21 -114.464968 0.0523 BFGS: 9755 21:30:21 -114.466516 0.0247 BFGS: 9756 21:30:22 -114.466141 0.0288 BFGS: 9757 21:30:22 -114.466597 0.0214 BFGS: 9758 21:30:22 -114.464968 0.0523 BFGS: 9759 21:30:22 -114.466516 0.0247 BFGS: 9760 21:30:23 -114.466141 0.0288 BFGS: 9761 21:30:23 -114.466597 0.0214 BFGS: 9762 21:30:23 -114.464968 0.0523 BFGS: 9763 21:30:24 -114.466516 0.0247 BFGS: 9764 21:30:24 -114.466141 0.0288 BFGS: 9765 21:30:24 -114.466597 0.0214 BFGS: 9766 21:30:24 -114.464968 0.0523 BFGS: 9767 21:30:25 -114.466516 0.0247 BFGS: 9768 21:30:25 -114.466141 0.0288 BFGS: 9769 21:30:25 -114.466597 0.0214 BFGS: 9770 21:30:25 -114.464968 0.0523 BFGS: 9771 21:30:26 -114.466516 0.0247 BFGS: 9772 21:30:26 -114.466141 0.0288 BFGS: 9773 21:30:26 -114.466597 0.0214 BFGS: 9774 21:30:26 -114.464968 0.0523 BFGS: 9775 21:30:27 -114.466516 0.0247 BFGS: 9776 21:30:27 -114.466141 0.0288 BFGS: 9777 21:30:27 -114.466597 0.0214 BFGS: 9778 21:30:27 -114.464968 0.0523 BFGS: 9779 21:30:27 -114.466516 0.0247 BFGS: 9780 21:30:28 -114.466141 0.0288 BFGS: 9781 21:30:28 -114.466597 0.0214 BFGS: 9782 21:30:28 -114.464968 0.0523 BFGS: 9783 21:30:28 -114.466516 0.0247 BFGS: 9784 21:30:29 -114.466141 0.0288 BFGS: 9785 21:30:29 -114.466597 0.0214 BFGS: 9786 21:30:29 -114.464968 0.0523 BFGS: 9787 21:30:29 -114.466516 0.0247 BFGS: 9788 21:30:30 -114.466141 0.0288 BFGS: 9789 21:30:30 -114.466597 0.0214 BFGS: 9790 21:30:30 -114.464968 0.0523 BFGS: 9791 21:30:31 -114.466516 0.0247 BFGS: 9792 21:30:31 -114.466141 0.0288 BFGS: 9793 21:30:31 -114.466597 0.0214 BFGS: 9794 21:30:31 -114.464968 0.0523 BFGS: 9795 21:30:32 -114.466516 0.0247 BFGS: 9796 21:30:32 -114.466141 0.0288 BFGS: 9797 21:30:32 -114.466597 0.0214 BFGS: 9798 21:30:32 -114.464968 0.0523 BFGS: 9799 21:30:33 -114.466516 0.0247 BFGS: 9800 21:30:33 -114.466141 0.0288 BFGS: 9801 21:30:33 -114.466597 0.0214 BFGS: 9802 21:30:33 -114.464968 0.0523 BFGS: 9803 21:30:34 -114.466516 0.0247 BFGS: 9804 21:30:34 -114.466141 0.0288 BFGS: 9805 21:30:34 -114.466597 0.0214 BFGS: 9806 21:30:35 -114.464968 0.0523 BFGS: 9807 21:30:35 -114.466516 0.0247 BFGS: 9808 21:30:35 -114.466141 0.0288 BFGS: 9809 21:30:36 -114.466597 0.0214 BFGS: 9810 21:30:36 -114.464968 0.0523 BFGS: 9811 21:30:36 -114.466516 0.0247 BFGS: 9812 21:30:37 -114.466141 0.0288 BFGS: 9813 21:30:37 -114.466597 0.0214 BFGS: 9814 21:30:37 -114.464968 0.0523 BFGS: 9815 21:30:38 -114.466516 0.0247 BFGS: 9816 21:30:38 -114.466141 0.0288 BFGS: 9817 21:30:38 -114.466597 0.0214 BFGS: 9818 21:30:39 -114.464968 0.0523 BFGS: 9819 21:30:39 -114.466516 0.0247 BFGS: 9820 21:30:39 -114.466141 0.0288 BFGS: 9821 21:30:39 -114.466597 0.0214 BFGS: 9822 21:30:40 -114.464968 0.0523 BFGS: 9823 21:30:40 -114.466516 0.0247 BFGS: 9824 21:30:40 -114.466141 0.0288 BFGS: 9825 21:30:40 -114.466597 0.0214 BFGS: 9826 21:30:41 -114.464968 0.0523 BFGS: 9827 21:30:41 -114.466516 0.0247 BFGS: 9828 21:30:41 -114.466141 0.0288 BFGS: 9829 21:30:42 -114.466597 0.0214 BFGS: 9830 21:30:42 -114.464968 0.0523 BFGS: 9831 21:30:42 -114.466516 0.0247 BFGS: 9832 21:30:42 -114.466141 0.0288 BFGS: 9833 21:30:43 -114.466597 0.0214 BFGS: 9834 21:30:43 -114.464968 0.0523 BFGS: 9835 21:30:43 -114.466516 0.0247 BFGS: 9836 21:30:44 -114.466141 0.0288 BFGS: 9837 21:30:44 -114.466597 0.0214 BFGS: 9838 21:30:44 -114.464968 0.0523 BFGS: 9839 21:30:44 -114.466516 0.0247 BFGS: 9840 21:30:45 -114.466141 0.0288 BFGS: 9841 21:30:45 -114.466597 0.0214 BFGS: 9842 21:30:45 -114.464968 0.0523 BFGS: 9843 21:30:46 -114.466516 0.0247 BFGS: 9844 21:30:46 -114.466141 0.0288 BFGS: 9845 21:30:46 -114.466597 0.0214 BFGS: 9846 21:30:47 -114.464968 0.0523 BFGS: 9847 21:30:47 -114.466516 0.0247 BFGS: 9848 21:30:47 -114.466141 0.0288 BFGS: 9849 21:30:47 -114.466597 0.0214 BFGS: 9850 21:30:48 -114.464968 0.0523 BFGS: 9851 21:30:48 -114.466516 0.0247 BFGS: 9852 21:30:48 -114.466141 0.0288 BFGS: 9853 21:30:48 -114.466597 0.0214 BFGS: 9854 21:30:49 -114.464968 0.0523 BFGS: 9855 21:30:49 -114.466516 0.0247 BFGS: 9856 21:30:49 -114.466141 0.0288 BFGS: 9857 21:30:50 -114.466597 0.0214 BFGS: 9858 21:30:50 -114.464968 0.0523 BFGS: 9859 21:30:50 -114.466516 0.0247 BFGS: 9860 21:30:51 -114.466141 0.0288 BFGS: 9861 21:30:51 -114.466597 0.0214 BFGS: 9862 21:30:51 -114.464968 0.0523 BFGS: 9863 21:30:51 -114.466516 0.0247 BFGS: 9864 21:30:52 -114.466141 0.0288 BFGS: 9865 21:30:52 -114.466597 0.0214 BFGS: 9866 21:30:52 -114.464968 0.0523 BFGS: 9867 21:30:53 -114.466516 0.0247 BFGS: 9868 21:30:53 -114.466141 0.0288 BFGS: 9869 21:30:53 -114.466597 0.0214 BFGS: 9870 21:30:53 -114.464968 0.0523 BFGS: 9871 21:30:54 -114.466516 0.0247 BFGS: 9872 21:30:54 -114.466141 0.0288 BFGS: 9873 21:30:54 -114.466597 0.0214 BFGS: 9874 21:30:55 -114.464968 0.0523 BFGS: 9875 21:30:55 -114.466516 0.0247 BFGS: 9876 21:30:55 -114.466141 0.0288 BFGS: 9877 21:30:55 -114.466597 0.0214 BFGS: 9878 21:30:55 -114.464968 0.0523 BFGS: 9879 21:30:56 -114.466516 0.0247 BFGS: 9880 21:30:56 -114.466141 0.0288 BFGS: 9881 21:30:56 -114.466597 0.0214 BFGS: 9882 21:30:56 -114.464968 0.0523 BFGS: 9883 21:30:56 -114.466516 0.0247 BFGS: 9884 21:30:56 -114.466141 0.0288 BFGS: 9885 21:30:56 -114.466597 0.0214 BFGS: 9886 21:30:57 -114.464968 0.0523 BFGS: 9887 21:30:57 -114.466516 0.0247 BFGS: 9888 21:30:57 -114.466141 0.0288 BFGS: 9889 21:30:58 -114.466597 0.0214 BFGS: 9890 21:30:58 -114.464968 0.0523 BFGS: 9891 21:30:58 -114.466516 0.0247 BFGS: 9892 21:30:59 -114.466141 0.0288 BFGS: 9893 21:30:59 -114.466597 0.0214 BFGS: 9894 21:30:59 -114.464968 0.0523 BFGS: 9895 21:30:59 -114.466516 0.0247 BFGS: 9896 21:30:59 -114.466141 0.0288 BFGS: 9897 21:30:59 -114.466597 0.0214 BFGS: 9898 21:30:59 -114.464968 0.0523 BFGS: 9899 21:31:00 -114.466516 0.0247 BFGS: 9900 21:31:00 -114.466141 0.0288 BFGS: 9901 21:31:00 -114.466597 0.0214 BFGS: 9902 21:31:00 -114.464968 0.0523 BFGS: 9903 21:31:00 -114.466516 0.0247 BFGS: 9904 21:31:00 -114.466141 0.0288 BFGS: 9905 21:31:01 -114.466597 0.0214 BFGS: 9906 21:31:01 -114.464968 0.0523 BFGS: 9907 21:31:01 -114.466516 0.0247 BFGS: 9908 21:31:01 -114.466141 0.0288 BFGS: 9909 21:31:02 -114.466597 0.0214 BFGS: 9910 21:31:02 -114.464968 0.0523 BFGS: 9911 21:31:02 -114.466516 0.0247 BFGS: 9912 21:31:02 -114.466141 0.0288 BFGS: 9913 21:31:03 -114.466597 0.0214 BFGS: 9914 21:31:03 -114.464968 0.0523 BFGS: 9915 21:31:03 -114.466516 0.0247 BFGS: 9916 21:31:04 -114.466141 0.0288 BFGS: 9917 21:31:04 -114.466597 0.0214 BFGS: 9918 21:31:04 -114.464968 0.0523 BFGS: 9919 21:31:04 -114.466516 0.0247 BFGS: 9920 21:31:04 -114.466141 0.0288 BFGS: 9921 21:31:04 -114.466597 0.0214 BFGS: 9922 21:31:05 -114.464968 0.0523 BFGS: 9923 21:31:05 -114.466516 0.0247 BFGS: 9924 21:31:06 -114.466141 0.0288 BFGS: 9925 21:31:06 -114.466597 0.0214 BFGS: 9926 21:31:06 -114.464968 0.0523 BFGS: 9927 21:31:06 -114.466516 0.0247 BFGS: 9928 21:31:07 -114.466141 0.0288 BFGS: 9929 21:31:07 -114.466597 0.0214 BFGS: 9930 21:31:07 -114.464968 0.0523 BFGS: 9931 21:31:07 -114.466516 0.0247 BFGS: 9932 21:31:08 -114.466141 0.0288 BFGS: 9933 21:31:08 -114.466597 0.0214 BFGS: 9934 21:31:08 -114.464968 0.0523 BFGS: 9935 21:31:09 -114.466516 0.0247 BFGS: 9936 21:31:09 -114.466141 0.0288 BFGS: 9937 21:31:09 -114.466597 0.0214 BFGS: 9938 21:31:09 -114.464968 0.0523 BFGS: 9939 21:31:10 -114.466516 0.0247 BFGS: 9940 21:31:10 -114.466141 0.0288 BFGS: 9941 21:31:10 -114.466597 0.0214 BFGS: 9942 21:31:11 -114.464968 0.0523 BFGS: 9943 21:31:11 -114.466516 0.0247 BFGS: 9944 21:31:11 -114.466141 0.0288 BFGS: 9945 21:31:12 -114.466597 0.0214 BFGS: 9946 21:31:12 -114.464968 0.0523 BFGS: 9947 21:31:12 -114.466516 0.0247 BFGS: 9948 21:31:13 -114.466141 0.0288 BFGS: 9949 21:31:13 -114.466597 0.0214 BFGS: 9950 21:31:13 -114.464968 0.0523 BFGS: 9951 21:31:14 -114.466516 0.0247 BFGS: 9952 21:31:14 -114.466141 0.0288 BFGS: 9953 21:31:14 -114.466597 0.0214 BFGS: 9954 21:31:14 -114.464968 0.0523 BFGS: 9955 21:31:15 -114.466516 0.0247 BFGS: 9956 21:31:15 -114.466141 0.0288 BFGS: 9957 21:31:15 -114.466597 0.0214 BFGS: 9958 21:31:15 -114.464968 0.0523 BFGS: 9959 21:31:15 -114.466516 0.0247 BFGS: 9960 21:31:16 -114.466141 0.0288 BFGS: 9961 21:31:16 -114.466597 0.0214 BFGS: 9962 21:31:16 -114.464968 0.0523 BFGS: 9963 21:31:16 -114.466516 0.0247 BFGS: 9964 21:31:17 -114.466141 0.0288 BFGS: 9965 21:31:17 -114.466597 0.0214 BFGS: 9966 21:31:17 -114.464968 0.0523 BFGS: 9967 21:31:18 -114.466516 0.0247 BFGS: 9968 21:31:18 -114.466141 0.0288 BFGS: 9969 21:31:18 -114.466597 0.0214 BFGS: 9970 21:31:18 -114.464968 0.0523 BFGS: 9971 21:31:19 -114.466516 0.0247 BFGS: 9972 21:31:19 -114.466141 0.0288 BFGS: 9973 21:31:19 -114.466597 0.0214 BFGS: 9974 21:31:19 -114.464968 0.0523 BFGS: 9975 21:31:20 -114.466516 0.0247 BFGS: 9976 21:31:20 -114.466141 0.0288 BFGS: 9977 21:31:20 -114.466597 0.0214 BFGS: 9978 21:31:21 -114.464968 0.0523 BFGS: 9979 21:31:21 -114.466516 0.0247 BFGS: 9980 21:31:21 -114.466141 0.0288 BFGS: 9981 21:31:21 -114.466597 0.0214 BFGS: 9982 21:31:21 -114.464968 0.0523 BFGS: 9983 21:31:22 -114.466516 0.0247 BFGS: 9984 21:31:22 -114.466141 0.0288 BFGS: 9985 21:31:22 -114.466597 0.0214 BFGS: 9986 21:31:22 -114.464968 0.0523 BFGS: 9987 21:31:23 -114.466516 0.0247 BFGS: 9988 21:31:23 -114.466141 0.0288 BFGS: 9989 21:31:23 -114.466597 0.0214 BFGS: 9990 21:31:23 -114.464968 0.0523 BFGS: 9991 21:31:24 -114.466516 0.0247 BFGS: 9992 21:31:24 -114.466141 0.0288 BFGS: 9993 21:31:24 -114.466597 0.0214 BFGS: 9994 21:31:24 -114.464968 0.0523 BFGS: 9995 21:31:25 -114.466516 0.0247 BFGS: 9996 21:31:25 -114.466141 0.0288 BFGS: 9997 21:31:25 -114.466597 0.0214 BFGS: 9998 21:31:26 -114.464968 0.0523 BFGS: 9999 21:31:26 -114.466516 0.0247 BFGS: 10000 21:31:26 -114.466141 0.0288 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02690609547047536 eV/Angstrom Maximum stress component: 0.0007732800044086754 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[5.17217514e-37 1.35583507e-01 3.06221123e-01] [2.03909094e-34 8.64416493e-01 8.06221123e-01] [5.00000000e-01 6.35583507e-01 3.06221123e-01] [5.00000000e-01 3.64416493e-01 8.06221123e-01] [0.00000000e+00 2.12182061e-01 9.25405108e-01] [0.00000000e+00 7.87817939e-01 4.25405108e-01] [5.00000000e-01 7.12182061e-01 9.25405108e-01] [5.00000000e-01 2.87817939e-01 4.25405108e-01] [0.00000000e+00 2.52594035e-01 4.83512552e-01] [1.73936430e-36 7.47405965e-01 9.83512552e-01] [5.00000000e-01 7.52594035e-01 4.83512552e-01] [5.00000000e-01 2.47405965e-01 9.83512552e-01] [3.81147728e-01 9.02145992e-01 4.66928871e-02] [6.18852272e-01 9.78540083e-02 5.46692887e-01] [3.81147728e-01 9.78540083e-02 5.46692887e-01] [6.18852272e-01 9.02145992e-01 4.66928871e-02] [8.81147728e-01 4.02145992e-01 4.66928871e-02] [1.18852272e-01 5.97854008e-01 5.46692887e-01] [8.81147728e-01 5.97854008e-01 5.46692887e-01] [1.18852272e-01 4.02145992e-01 4.66928871e-02] [8.43341095e-01 3.31519324e-02 2.72581623e-01] [1.56658905e-01 9.66848068e-01 7.72581623e-01] [8.43341095e-01 9.66848068e-01 7.72581623e-01] [1.56658905e-01 3.31519324e-02 2.72581623e-01] [3.43341095e-01 5.33151932e-01 2.72581623e-01] [6.56658905e-01 4.66848068e-01 7.72581623e-01] [3.43341095e-01 4.66848068e-01 7.72581623e-01] [6.56658905e-01 5.33151932e-01 2.72581623e-01] [8.25578152e-37 3.01970791e-01 7.32121980e-02] [0.00000000e+00 6.98029209e-01 5.73212198e-01] [5.00000000e-01 8.01970791e-01 7.32121980e-02] [5.00000000e-01 1.98029209e-01 5.73212198e-01]] cellpar = Cell([6.575291635825408, 6.022184010957505, 5.523833952294785]) forces = [[ 0.00000000e+00 9.68265702e-05 1.05580567e-03] [ 0.00000000e+00 -9.68265702e-05 1.05580567e-03] [ 0.00000000e+00 9.68265702e-05 1.05580567e-03] [ 0.00000000e+00 -9.68265702e-05 1.05580567e-03] [ 0.00000000e+00 6.53389293e-04 2.99550332e-05] [ 0.00000000e+00 -6.53389293e-04 2.99550332e-05] [ 0.00000000e+00 6.53389293e-04 2.99550332e-05] [ 0.00000000e+00 -6.53389293e-04 2.99550332e-05] [ 0.00000000e+00 1.60329360e-05 -2.14888010e-05] [ 0.00000000e+00 -1.60329360e-05 -2.14888010e-05] [ 0.00000000e+00 1.60329360e-05 -2.14888010e-05] [ 0.00000000e+00 -1.60329360e-05 -2.14888010e-05] [-2.60455222e-04 4.52437817e-05 -1.84283119e-04] [ 2.60455222e-04 -4.52437817e-05 -1.84283119e-04] [-2.60455222e-04 -4.52437817e-05 -1.84283119e-04] [ 2.60455222e-04 4.52437817e-05 -1.84283119e-04] [-2.60455222e-04 4.52437817e-05 -1.84283119e-04] [ 2.60455222e-04 -4.52437817e-05 -1.84283119e-04] [-2.60455222e-04 -4.52437817e-05 -1.84283119e-04] [ 2.60455222e-04 4.52437817e-05 -1.84283119e-04] [ 7.86989587e-03 1.34851018e-02 -9.41215488e-03] [-7.86989587e-03 -1.34851018e-02 -9.41215488e-03] [ 7.86989587e-03 -1.34851018e-02 -9.41215488e-03] [-7.86989587e-03 1.34851018e-02 -9.41215488e-03] [ 7.86989587e-03 1.34851018e-02 -9.41215488e-03] [-7.86989587e-03 -1.34851018e-02 -9.41215488e-03] [ 7.86989587e-03 -1.34851018e-02 -9.41215488e-03] [-7.86989587e-03 1.34851018e-02 -9.41215488e-03] [ 0.00000000e+00 -2.69060955e-02 1.81286041e-02] [ 0.00000000e+00 2.69060955e-02 1.81286041e-02] [ 0.00000000e+00 -2.69060955e-02 1.81286041e-02] [ 0.00000000e+00 2.69060955e-02 1.81286041e-02]] stress = [0.00028202 0.00077328 0.00034058 0. 0. 0. ] energy per atom = -3.5631470219446655 =============================================== 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, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1