element(s): ['B', 'H', 'O'] AFLOW prototype label: AB3C3_aP28_2_2i_6i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9677', '1.0007894', '1.0786343', '80.2458', '88.2017', '119.9082', '0.43141257', '0.65511307', '0.74456056', '0.76344821', '0.31856657', '0.75598433', '0.45655989', '0.28102635', '0.7485458', '0.16297852', '0.34612849', '0.74991036', '0.39029559', '0.92140749', '0.74970825', '0.030640925', '0.62680596', '0.75493249', '0.80367738', '0.050796634', '0.75480879', '0.73936538', '0.69524003', '0.74371273', '0.33006455', '0.4279501', '0.74374497', '0.3043294', '0.75537371', '0.74951878', '0.65943815', '0.78189915', '0.74116704', '0.53655008', '0.19432307', '0.75163898', '0.88843063', '0.21540688', '0.76021707', '0.86439379', '0.5460887', '0.75536507'] Parameter values for parameter set 1: ['6.9765', '0.99886763', '1.0175016', '79.7996', '77.2841', '60.0509', '0.42603261', '0.22062867', '0.74413391', '0.75778699', '0.55244664', '0.75617306', '0.38489103', '0.95355436', '0.74473186', '0.15780246', '0.52782441', '0.75158569', '0.73252558', '0.18004145', '0.74885371', '0.80000042', '0.82085175', '0.74544225', '0.45067637', '0.59328519', '0.75341938', '0.024101106', '0.24477954', '0.75726818', '0.29962751', '0.11995153', '0.74240027', '0.32420477', '0.44780599', '0.7499915', '0.65372739', '0.094737454', '0.7413365', '0.88496305', '0.65416524', '0.75149403', '0.53094728', '0.679468', '0.75296792', '0.85714071', '0.32451719', '0.76292716'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.43141257 0.65511307 0.74456056] [0.76344821 0.31856657 0.75598433] [0.45655989 0.28102635 0.7485458 ] [0.16297852 0.34612849 0.74991036] [0.39029559 0.92140749 0.74970825] [0.03064092 0.62680596 0.75493249] [0.80367738 0.05079663 0.75480879] [0.73936538 0.69524003 0.74371273] [0.33006455 0.4279501 0.74374497] [0.3043294 0.75537371 0.74951878] [0.65943815 0.78189915 0.74116704] [0.53655008 0.19432307 0.75163898] [0.88843063 0.21540688 0.76021707] [0.86439379 0.5460887 0.75536507]] spacegroup = 2 cell = [[6.9677, 0, 0], [-3.4769198198621, 6.0445468652539, 0], [0.23584781851601, 1.6045937296735, 7.3385215220229]] ========================================= Step Time Energy fmax BFGS: 0 14:14:20 -96.584398 26.7852 BFGS: 1 14:14:20 -107.815010 11.3303 BFGS: 2 14:14:20 -110.903020 9.4955 BFGS: 3 14:14:20 -112.709538 9.0928 BFGS: 4 14:14:20 -114.128642 8.7729 BFGS: 5 14:14:21 -115.371829 8.4979 BFGS: 6 14:14:21 -116.533277 8.2686 BFGS: 7 14:14:21 -117.662598 8.1154 BFGS: 8 14:14:21 -118.799482 8.0842 BFGS: 9 14:14:21 -120.060147 8.2360 BFGS: 10 14:14:22 -121.268573 7.5378 BFGS: 11 14:14:22 -122.434708 7.4318 BFGS: 12 14:14:22 -123.542497 6.9046 BFGS: 13 14:14:23 -124.529418 6.6469 BFGS: 14 14:14:23 -125.267977 5.2859 BFGS: 15 14:14:24 -125.938530 4.2207 BFGS: 16 14:14:25 -126.507241 3.6453 BFGS: 17 14:14:25 -127.025950 3.5607 BFGS: 18 14:14:26 -127.472145 3.5543 BFGS: 19 14:14:26 -127.875247 3.7168 BFGS: 20 14:14:26 -128.231091 2.8985 BFGS: 21 14:14:27 -128.544047 2.7457 BFGS: 22 14:14:27 -128.828494 2.5283 BFGS: 23 14:14:28 -129.082146 2.2945 BFGS: 24 14:14:28 -129.304171 2.0473 BFGS: 25 14:14:29 -129.492793 1.7717 BFGS: 26 14:14:29 -129.651670 1.8739 BFGS: 27 14:14:29 -129.788551 1.8895 BFGS: 28 14:14:30 -129.904194 2.0658 BFGS: 29 14:14:30 -130.007073 1.1716 BFGS: 30 14:14:30 -130.098375 1.0199 BFGS: 31 14:14:31 -130.184112 0.8767 BFGS: 32 14:14:31 -130.266640 0.8410 BFGS: 33 14:14:32 -130.345693 0.8872 BFGS: 34 14:14:32 -130.425243 0.8894 BFGS: 35 14:14:32 -130.500904 0.9450 BFGS: 36 14:14:33 -130.576689 1.0329 BFGS: 37 14:14:33 -130.647020 1.1579 BFGS: 38 14:14:33 -130.720094 1.3463 BFGS: 39 14:14:34 -130.791790 1.4816 BFGS: 40 14:14:34 -130.851917 1.5741 BFGS: 41 14:14:34 -130.915724 1.6651 BFGS: 42 14:14:35 -130.980455 1.6908 BFGS: 43 14:14:35 -131.042757 1.6854 BFGS: 44 14:14:35 -131.097360 1.6305 BFGS: 45 14:14:35 -131.151154 1.5977 BFGS: 46 14:14:36 -131.205429 1.5513 BFGS: 47 14:14:36 -131.256816 1.4956 BFGS: 48 14:14:36 -131.306299 1.4456 BFGS: 49 14:14:37 -131.354017 1.3803 BFGS: 50 14:14:37 -131.399999 1.3323 BFGS: 51 14:14:38 -131.444718 1.2688 BFGS: 52 14:14:38 -131.487705 1.2055 BFGS: 53 14:14:38 -131.529206 1.1694 BFGS: 54 14:14:38 -131.567945 1.0878 BFGS: 55 14:14:39 -131.601926 1.0711 BFGS: 56 14:14:39 -131.638671 1.0007 BFGS: 57 14:14:40 -131.673748 0.9804 BFGS: 58 14:14:40 -131.707536 0.9361 BFGS: 59 14:14:40 -131.739891 0.9265 BFGS: 60 14:14:41 -131.771102 0.8923 BFGS: 61 14:14:41 -131.800865 0.9086 BFGS: 62 14:14:42 -131.829620 0.8751 BFGS: 63 14:14:42 -131.857221 0.9180 BFGS: 64 14:14:43 -131.883869 0.8873 BFGS: 65 14:14:43 -131.909319 0.9130 BFGS: 66 14:14:44 -131.934006 0.8847 BFGS: 67 14:14:44 -131.957386 0.8660 BFGS: 68 14:14:44 -131.979604 0.7938 BFGS: 69 14:14:45 -131.999697 0.7055 BFGS: 70 14:14:45 -132.017614 0.5484 BFGS: 71 14:14:45 -132.031886 0.4316 BFGS: 72 14:14:45 -132.042129 0.4238 BFGS: 73 14:14:46 -132.046987 0.2742 BFGS: 74 14:14:46 -132.051786 0.2282 BFGS: 75 14:14:46 -132.062226 0.3440 BFGS: 76 14:14:47 -132.069243 0.3354 BFGS: 77 14:14:47 -132.075209 0.2925 BFGS: 78 14:14:47 -132.080782 0.1983 BFGS: 79 14:14:48 -132.086556 0.2164 BFGS: 80 14:14:48 -132.094201 0.2858 BFGS: 81 14:14:48 -132.103902 0.3626 BFGS: 82 14:14:49 -132.114429 0.3624 BFGS: 83 14:14:49 -132.126764 0.2349 BFGS: 84 14:14:50 -132.133445 0.2474 BFGS: 85 14:14:50 -132.138620 0.2393 BFGS: 86 14:14:51 -132.144420 0.3066 BFGS: 87 14:14:51 -132.153733 0.3679 BFGS: 88 14:14:52 -132.165767 0.2977 BFGS: 89 14:14:52 -132.176891 0.2915 BFGS: 90 14:14:52 -132.184168 0.1778 BFGS: 91 14:14:53 -132.188450 0.1601 BFGS: 92 14:14:53 -132.193071 0.1608 BFGS: 93 14:14:53 -132.198481 0.2173 BFGS: 94 14:14:53 -132.202626 0.2463 BFGS: 95 14:14:53 -132.207222 0.2162 BFGS: 96 14:14:53 -132.211402 0.2294 BFGS: 97 14:14:53 -132.214173 0.1166 BFGS: 98 14:14:54 -132.216007 0.1658 BFGS: 99 14:14:54 -132.217443 0.1574 BFGS: 100 14:14:54 -132.219362 0.1650 BFGS: 101 14:14:55 -132.221105 0.1121 BFGS: 102 14:14:55 -132.222070 0.0658 BFGS: 103 14:14:55 -132.222754 0.0778 BFGS: 104 14:14:55 -132.223576 0.0957 BFGS: 105 14:14:56 -132.224718 0.1378 BFGS: 106 14:14:56 -132.226136 0.1403 BFGS: 107 14:14:57 -132.227695 0.1569 BFGS: 108 14:14:57 -132.229239 0.2128 BFGS: 109 14:14:57 -132.230865 0.2401 BFGS: 110 14:14:57 -132.232296 0.1474 BFGS: 111 14:14:58 -132.233645 0.0955 BFGS: 112 14:14:58 -132.234823 0.1203 BFGS: 113 14:14:59 -132.235858 0.1258 BFGS: 114 14:14:59 -132.237090 0.1547 BFGS: 115 14:15:00 -132.238751 0.1443 BFGS: 116 14:15:00 -132.241281 0.1511 BFGS: 117 14:15:01 -132.244207 0.1539 BFGS: 118 14:15:01 -132.247045 0.1275 BFGS: 119 14:15:01 -132.248253 0.1518 BFGS: 120 14:15:01 -132.248860 0.0968 BFGS: 121 14:15:02 -132.249441 0.0879 BFGS: 122 14:15:02 -132.250887 0.1242 BFGS: 123 14:15:03 -132.252612 0.1854 BFGS: 124 14:15:04 -132.254707 0.1664 BFGS: 125 14:15:04 -132.256577 0.1090 BFGS: 126 14:15:04 -132.258396 0.1161 BFGS: 127 14:15:05 -132.260339 0.1037 BFGS: 128 14:15:05 -132.262811 0.1930 BFGS: 129 14:15:06 -132.265968 0.1560 BFGS: 130 14:15:06 -132.270004 0.2337 BFGS: 131 14:15:06 -132.274148 0.2019 BFGS: 132 14:15:07 -132.278387 0.2404 BFGS: 133 14:15:07 -132.281616 0.2089 BFGS: 134 14:15:08 -132.283803 0.3071 BFGS: 135 14:15:08 -132.286282 0.2082 BFGS: 136 14:15:09 -132.288547 0.2180 BFGS: 137 14:15:09 -132.290270 0.1984 BFGS: 138 14:15:09 -132.291472 0.1064 BFGS: 139 14:15:10 -132.292348 0.0949 BFGS: 140 14:15:10 -132.292900 0.0739 BFGS: 141 14:15:11 -132.293461 0.0832 BFGS: 142 14:15:11 -132.293974 0.0882 BFGS: 143 14:15:12 -132.294382 0.0615 BFGS: 144 14:15:12 -132.294657 0.0440 BFGS: 145 14:15:12 -132.294838 0.0365 BFGS: 146 14:15:13 -132.295013 0.0418 BFGS: 147 14:15:13 -132.295172 0.0438 BFGS: 148 14:15:14 -132.295350 0.0413 BFGS: 149 14:15:14 -132.295536 0.0432 BFGS: 150 14:15:15 -132.295735 0.0422 BFGS: 151 14:15:15 -132.295993 0.0487 BFGS: 152 14:15:15 -132.296269 0.0615 BFGS: 153 14:15:16 -132.296491 0.0702 BFGS: 154 14:15:17 -132.296714 0.0548 BFGS: 155 14:15:18 -132.296926 0.0411 BFGS: 156 14:15:18 -132.297163 0.0429 BFGS: 157 14:15:19 -132.297422 0.0639 BFGS: 158 14:15:19 -132.297732 0.0987 BFGS: 159 14:15:20 -132.298148 0.1199 BFGS: 160 14:15:20 -132.298704 0.1136 BFGS: 161 14:15:20 -132.299282 0.0842 BFGS: 162 14:15:21 -132.299714 0.0565 BFGS: 163 14:15:21 -132.300032 0.0822 BFGS: 164 14:15:22 -132.300375 0.1176 BFGS: 165 14:15:22 -132.300852 0.1427 BFGS: 166 14:15:23 -132.301493 0.1518 BFGS: 167 14:15:23 -132.302124 0.1419 BFGS: 168 14:15:24 -132.302561 0.1009 BFGS: 169 14:15:24 -132.302861 0.0417 BFGS: 170 14:15:24 -132.303166 0.0438 BFGS: 171 14:15:25 -132.303536 0.0894 BFGS: 172 14:15:25 -132.303955 0.1176 BFGS: 173 14:15:25 -132.304416 0.1608 BFGS: 174 14:15:26 -132.304946 0.0977 BFGS: 175 14:15:26 -132.305611 0.1695 BFGS: 176 14:15:26 -132.306296 0.1204 BFGS: 177 14:15:27 -132.306938 0.0605 BFGS: 178 14:15:27 -132.307295 0.0448 BFGS: 179 14:15:28 -132.307457 0.0447 BFGS: 180 14:15:28 -132.307598 0.0415 BFGS: 181 14:15:28 -132.307811 0.0468 BFGS: 182 14:15:29 -132.308181 0.0573 BFGS: 183 14:15:30 -132.308790 0.0654 BFGS: 184 14:15:30 -132.309502 0.0686 BFGS: 185 14:15:30 -132.310002 0.0583 BFGS: 186 14:15:31 -132.310217 0.0542 BFGS: 187 14:15:31 -132.310343 0.0573 BFGS: 188 14:15:31 -132.310585 0.0531 BFGS: 189 14:15:32 -132.310984 0.0572 BFGS: 190 14:15:32 -132.311369 0.0542 BFGS: 191 14:15:33 -132.311555 0.0434 BFGS: 192 14:15:33 -132.311615 0.0389 BFGS: 193 14:15:34 -132.311656 0.0390 BFGS: 194 14:15:34 -132.311733 0.0434 BFGS: 195 14:15:34 -132.311900 0.0634 BFGS: 196 14:15:35 -132.312276 0.0907 BFGS: 197 14:15:35 -132.312982 0.1254 BFGS: 198 14:15:36 -132.313709 0.1336 BFGS: 199 14:15:36 -132.314479 0.1195 BFGS: 200 14:15:36 -132.315193 0.0923 BFGS: 201 14:15:37 -132.315684 0.0657 BFGS: 202 14:15:37 -132.315877 0.0889 BFGS: 203 14:15:38 -132.316388 0.1448 BFGS: 204 14:15:38 -132.317062 0.1642 BFGS: 205 14:15:39 -132.317799 0.1202 BFGS: 206 14:15:40 -132.318266 0.0355 BFGS: 207 14:15:40 -132.318372 0.0221 BFGS: 208 14:15:40 -132.318419 0.0257 BFGS: 209 14:15:41 -132.318496 0.0312 BFGS: 210 14:15:42 -132.318616 0.0330 BFGS: 211 14:15:42 -132.318785 0.0310 BFGS: 212 14:15:43 -132.318935 0.0242 BFGS: 213 14:15:43 -132.319010 0.0208 BFGS: 214 14:15:43 -132.319052 0.0213 BFGS: 215 14:15:44 -132.319116 0.0286 BFGS: 216 14:15:44 -132.319246 0.0561 BFGS: 217 14:15:45 -132.319578 0.0939 BFGS: 218 14:15:45 -132.320200 0.1261 BFGS: 219 14:15:45 -132.320823 0.1227 BFGS: 220 14:15:46 -132.321396 0.0821 BFGS: 221 14:15:46 -132.321563 0.0328 BFGS: 222 14:15:47 -132.321599 0.0105 BFGS: 223 14:15:47 -132.321600 0.0088 BFGS: 224 14:15:48 -132.321600 0.0086 BFGS: 225 14:15:48 -132.321603 0.0134 BFGS: 226 14:15:49 -132.321611 0.0248 BFGS: 227 14:15:49 -132.321633 0.0480 BFGS: 228 14:15:50 -132.321689 0.0822 BFGS: 229 14:15:50 -132.321806 0.1298 BFGS: 230 14:15:51 -132.322088 0.1792 BFGS: 231 14:15:51 -132.322415 0.2026 BFGS: 232 14:15:52 -132.322782 0.1831 BFGS: 233 14:15:52 -132.323107 0.1277 BFGS: 234 14:15:53 -132.323268 0.0115 BFGS: 235 14:15:53 -132.323283 0.0091 BFGS: 236 14:15:54 -132.323283 0.0087 BFGS: 237 14:15:54 -132.323284 0.0061 BFGS: 238 14:15:55 -132.323285 0.0074 BFGS: 239 14:15:55 -132.323286 0.0171 BFGS: 240 14:15:56 -132.323289 0.0288 BFGS: 241 14:15:56 -132.323301 0.0463 BFGS: 242 14:15:57 -132.323332 0.0718 BFGS: 243 14:15:57 -132.323414 0.0995 BFGS: 244 14:15:58 -132.323560 0.1093 BFGS: 245 14:15:58 -132.323722 0.0847 BFGS: 246 14:15:59 -132.323874 0.0489 BFGS: 247 14:15:59 -132.323969 0.0166 BFGS: 248 14:15:59 -132.323985 0.0152 BFGS: 249 14:16:00 -132.323992 0.0049 BFGS: 250 14:16:00 -132.323992 0.0031 BFGS: 251 14:16:01 -132.323991 0.0043 BFGS: 252 14:16:01 -132.323991 0.0050 BFGS: 253 14:16:01 -132.323992 0.0119 BFGS: 254 14:16:02 -132.323995 0.0238 BFGS: 255 14:16:02 -132.324005 0.0432 BFGS: 256 14:16:03 -132.324034 0.0719 BFGS: 257 14:16:03 -132.324111 0.1101 BFGS: 258 14:16:04 -132.324216 0.1290 BFGS: 259 14:16:04 -132.324341 0.1331 BFGS: 260 14:16:04 -132.324479 0.1270 BFGS: 261 14:16:05 -132.324623 0.1130 BFGS: 262 14:16:05 -132.324765 0.0929 BFGS: 263 14:16:05 -132.324896 0.0730 BFGS: 264 14:16:06 -132.325006 0.0584 BFGS: 265 14:16:06 -132.325077 0.0334 BFGS: 266 14:16:06 -132.325090 0.0186 BFGS: 267 14:16:07 -132.325096 0.0163 BFGS: 268 14:16:07 -132.325100 0.0193 BFGS: 269 14:16:08 -132.325101 0.0102 BFGS: 270 14:16:08 -132.325107 0.0104 BFGS: 271 14:16:09 -132.325111 0.0185 BFGS: 272 14:16:09 -132.325119 0.0227 BFGS: 273 14:16:09 -132.325137 0.0352 BFGS: 274 14:16:10 -132.325176 0.0372 BFGS: 275 14:16:10 -132.325227 0.0560 BFGS: 276 14:16:11 -132.325294 0.0533 BFGS: 277 14:16:11 -132.325378 0.0645 BFGS: 278 14:16:12 -132.325474 0.0618 BFGS: 279 14:16:12 -132.325587 0.0697 BFGS: 280 14:16:13 -132.325706 0.0649 BFGS: 281 14:16:13 -132.325841 0.0726 BFGS: 282 14:16:13 -132.325955 0.0647 BFGS: 283 14:16:14 -132.326106 0.0728 BFGS: 284 14:16:15 -132.326244 0.0634 BFGS: 285 14:16:15 -132.326406 0.0655 BFGS: 286 14:16:15 -132.326533 0.0630 BFGS: 287 14:16:16 -132.326692 0.0729 BFGS: 288 14:16:16 -132.326770 0.1005 BFGS: 289 14:16:17 -132.326792 0.0490 BFGS: 290 14:16:17 -132.326842 0.0209 BFGS: 291 14:16:17 -132.326850 0.0296 BFGS: 292 14:16:18 -132.326852 0.0097 BFGS: 293 14:16:18 -132.326852 0.0070 BFGS: 294 14:16:19 -132.326853 0.0068 BFGS: 295 14:16:19 -132.326853 0.0060 BFGS: 296 14:16:20 -132.326853 0.0065 BFGS: 297 14:16:20 -132.326854 0.0077 BFGS: 298 14:16:21 -132.326856 0.0090 BFGS: 299 14:16:21 -132.326860 0.0153 BFGS: 300 14:16:22 -132.326869 0.0258 BFGS: 301 14:16:22 -132.326887 0.0425 BFGS: 302 14:16:23 -132.326924 0.0646 BFGS: 303 14:16:23 -132.326998 0.0873 BFGS: 304 14:16:24 -132.327122 0.0880 BFGS: 305 14:16:24 -132.327230 0.0600 BFGS: 306 14:16:25 -132.327304 0.0308 BFGS: 307 14:16:25 -132.327354 0.0179 BFGS: 308 14:16:26 -132.327377 0.0105 BFGS: 309 14:16:26 -132.327384 0.0052 BFGS: 310 14:16:27 -132.327385 0.0038 BFGS: 311 14:16:27 -132.327386 0.0023 BFGS: 312 14:16:28 -132.327386 0.0019 BFGS: 313 14:16:28 -132.327386 0.0030 BFGS: 314 14:16:29 -132.327387 0.0048 BFGS: 315 14:16:29 -132.327388 0.0079 BFGS: 316 14:16:30 -132.327390 0.0117 BFGS: 317 14:16:30 -132.327397 0.0168 BFGS: 318 14:16:30 -132.327412 0.0220 BFGS: 319 14:16:31 -132.327451 0.0375 BFGS: 320 14:16:32 -132.327499 0.0550 BFGS: 321 14:16:32 -132.327578 0.0674 BFGS: 322 14:16:33 -132.327665 0.0767 BFGS: 323 14:16:33 -132.327758 0.0834 BFGS: 324 14:16:33 -132.327855 0.0881 BFGS: 325 14:16:34 -132.327955 0.0911 BFGS: 326 14:16:34 -132.328056 0.0925 BFGS: 327 14:16:35 -132.328158 0.0923 BFGS: 328 14:16:35 -132.328260 0.0904 BFGS: 329 14:16:35 -132.328360 0.0864 BFGS: 330 14:16:36 -132.328458 0.0803 BFGS: 331 14:16:36 -132.328551 0.0705 BFGS: 332 14:16:36 -132.328636 0.0577 BFGS: 333 14:16:37 -132.328722 0.0337 BFGS: 334 14:16:37 -132.328730 0.0193 BFGS: 335 14:16:38 -132.328746 0.0160 BFGS: 336 14:16:38 -132.328753 0.0080 BFGS: 337 14:16:38 -132.328754 0.0077 BFGS: 338 14:16:39 -132.328754 0.0056 BFGS: 339 14:16:39 -132.328754 0.0061 BFGS: 340 14:16:40 -132.328755 0.0057 BFGS: 341 14:16:40 -132.328755 0.0059 BFGS: 342 14:16:41 -132.328755 0.0058 BFGS: 343 14:16:41 -132.328755 0.0057 BFGS: 344 14:16:42 -132.328755 0.0059 BFGS: 345 14:16:42 -132.328756 0.0059 BFGS: 346 14:16:42 -132.328756 0.0066 BFGS: 347 14:16:43 -132.328757 0.0073 BFGS: 348 14:16:43 -132.328759 0.0090 BFGS: 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665 14:18:48 -132.358415 0.0347 BFGS: 666 14:18:48 -132.358463 0.0399 BFGS: 667 14:18:48 -132.358502 0.0339 BFGS: 668 14:18:49 -132.358595 0.0287 BFGS: 669 14:18:49 -132.358644 0.0294 BFGS: 670 14:18:50 -132.358690 0.0271 BFGS: 671 14:18:50 -132.358738 0.0293 BFGS: 672 14:18:50 -132.358789 0.0311 BFGS: 673 14:18:50 -132.358853 0.0350 BFGS: 674 14:18:50 -132.358923 0.0341 BFGS: 675 14:18:50 -132.358997 0.0370 BFGS: 676 14:18:50 -132.359052 0.0261 BFGS: 677 14:18:50 -132.359083 0.0244 BFGS: 678 14:18:50 -132.359090 0.0245 BFGS: 679 14:18:50 -132.359130 0.0262 BFGS: 680 14:18:50 -132.359139 0.0145 BFGS: 681 14:18:51 -132.359156 0.0195 BFGS: 682 14:18:51 -132.359171 0.0215 BFGS: 683 14:18:51 -132.359183 0.0194 BFGS: 684 14:18:51 -132.359200 0.0199 BFGS: 685 14:18:51 -132.359215 0.0183 BFGS: 686 14:18:51 -132.359225 0.0186 BFGS: 687 14:18:51 -132.359230 0.0202 BFGS: 688 14:18:51 -132.359232 0.0202 BFGS: 689 14:18:51 -132.359233 0.0230 BFGS: 690 14:18:52 -132.359234 0.0231 BFGS: 691 14:18:52 -132.359235 0.0255 BFGS: 692 14:18:52 -132.359236 0.0262 BFGS: 693 14:18:52 -132.359238 0.0276 BFGS: 694 14:18:53 -132.359240 0.0276 BFGS: 695 14:18:53 -132.359242 0.0266 BFGS: 696 14:18:54 -132.359244 0.0246 BFGS: 697 14:18:54 -132.359245 0.0227 BFGS: 698 14:18:55 -132.359246 0.0217 BFGS: 699 14:18:55 -132.359245 0.0222 BFGS: 700 14:18:55 -132.359246 0.0230 BFGS: 701 14:18:56 -132.359246 0.0246 BFGS: 702 14:18:56 -132.359246 0.0260 BFGS: 703 14:18:56 -132.359247 0.0287 BFGS: 704 14:18:57 -132.359249 0.0311 BFGS: 705 14:18:57 -132.359254 0.0355 BFGS: 706 14:18:58 -132.359266 0.0393 BFGS: 707 14:18:58 -132.359292 0.0456 BFGS: 708 14:18:59 -132.359339 0.0554 BFGS: 709 14:18:59 -132.359393 0.0596 BFGS: 710 14:18:59 -132.359449 0.0608 BFGS: 711 14:19:00 -132.359506 0.0603 BFGS: 712 14:19:00 -132.359564 0.0592 BFGS: 713 14:19:01 -132.359622 0.0579 BFGS: 714 14:19:01 -132.359681 0.0565 BFGS: 715 14:19:01 -132.359739 0.0551 BFGS: 716 14:19:02 -132.359799 0.0538 BFGS: 717 14:19:02 -132.359858 0.0526 BFGS: 718 14:19:03 -132.359917 0.0513 BFGS: 719 14:19:03 -132.359977 0.0502 BFGS: 720 14:19:03 -132.360036 0.0490 BFGS: 721 14:19:03 -132.360096 0.0478 BFGS: 722 14:19:04 -132.360155 0.0467 BFGS: 723 14:19:04 -132.360214 0.0455 BFGS: 724 14:19:05 -132.360273 0.0442 BFGS: 725 14:19:05 -132.360331 0.0430 BFGS: 726 14:19:06 -132.360389 0.0417 BFGS: 727 14:19:06 -132.360447 0.0403 BFGS: 728 14:19:07 -132.360503 0.0392 BFGS: 729 14:19:07 -132.360559 0.0400 BFGS: 730 14:19:08 -132.360613 0.0406 BFGS: 731 14:19:08 -132.360667 0.0411 BFGS: 732 14:19:09 -132.360719 0.0413 BFGS: 733 14:19:09 -132.360770 0.0415 BFGS: 734 14:19:10 -132.360819 0.0413 BFGS: 735 14:19:10 -132.360867 0.0413 BFGS: 736 14:19:10 -132.360913 0.0407 BFGS: 737 14:19:11 -132.360956 0.0407 BFGS: 738 14:19:11 -132.360999 0.0389 BFGS: 739 14:19:11 -132.361036 0.0406 BFGS: 740 14:19:12 -132.361077 0.0343 BFGS: 741 14:19:12 -132.361107 0.0406 BFGS: 742 14:19:13 -132.361142 0.0353 BFGS: 743 14:19:13 -132.361170 0.0369 BFGS: 744 14:19:14 -132.361198 0.0346 BFGS: 745 14:19:14 -132.361222 0.0344 BFGS: 746 14:19:14 -132.361245 0.0317 BFGS: 747 14:19:15 -132.361265 0.0318 BFGS: 748 14:19:15 -132.361284 0.0265 BFGS: 749 14:19:16 -132.361299 0.0307 BFGS: 750 14:19:16 -132.361314 0.0240 BFGS: 751 14:19:16 -132.361326 0.0238 BFGS: 752 14:19:17 -132.361337 0.0192 BFGS: 753 14:19:17 -132.361346 0.0176 BFGS: 754 14:19:17 -132.361353 0.0156 BFGS: 755 14:19:18 -132.361360 0.0142 BFGS: 756 14:19:18 -132.361365 0.0123 BFGS: 757 14:19:19 -132.361370 0.0102 BFGS: 758 14:19:19 -132.361372 0.0117 BFGS: 759 14:19:19 -132.361378 0.0053 BFGS: 760 14:19:19 -132.361378 0.0098 BFGS: 761 14:19:20 -132.361380 0.0032 BFGS: 762 14:19:20 -132.361383 0.0064 BFGS: 763 14:19:21 -132.361383 0.0046 BFGS: 764 14:19:21 -132.361383 0.0016 BFGS: 765 14:19:21 -132.361383 0.0013 BFGS: 766 14:19:22 -132.361383 0.0013 BFGS: 767 14:19:22 -132.361383 0.0007 BFGS: 768 14:19:22 -132.361383 0.0002 BFGS: 769 14:19:23 -132.361383 0.0002 BFGS: 770 14:19:23 -132.361383 0.0002 BFGS: 771 14:19:23 -132.361383 0.0001 BFGS: 772 14:19:24 -132.361383 0.0000 BFGS: 773 14:19:24 -132.361383 0.0000 BFGS: 774 14:19:25 -132.361383 0.0000 BFGS: 775 14:19:25 -132.361383 0.0000 BFGS: 776 14:19:25 -132.361383 0.0000 BFGS: 777 14:19:26 -132.361383 0.0000 BFGS: 778 14:19:26 -132.361383 0.0000 BFGS: 779 14:19:26 -132.361383 0.0000 BFGS: 780 14:19:27 -132.361383 0.0000 BFGS: 781 14:19:27 -132.361383 0.0000 BFGS: 782 14:19:27 -132.361383 0.0000 BFGS: 783 14:19:28 -132.361383 0.0000 BFGS: 784 14:19:28 -132.361383 0.0000 BFGS: 785 14:19:29 -132.361383 0.0000 BFGS: 786 14:19:29 -132.361383 0.0000 BFGS: 787 14:19:30 -132.361383 0.0000 Minimization converged after 787 steps. Maximum force component: 5.350049579164681e-09 eV/Angstrom Maximum stress component: 4.3859931941001805e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.3007547 0.48103501 0.76928633] [0.6992453 0.51896499 0.23071367] [0.64670203 0.16676511 0.74263559] [0.35329797 0.83323489 0.25736441] [0.37443537 0.10538613 0.75383148] [0.62556463 0.89461387 0.24616852] [0.07110636 0.2058331 0.76770007] [0.92889364 0.7941669 0.23229993] [0.25194595 0.73452344 0.77919541] [0.74805405 0.26547656 0.22080459] [0.88986001 0.46201707 0.71943133] [0.11013999 0.53798293 0.28056867] [0.68055798 0.89135548 0.7598328 ] [0.31944202 0.10864452 0.2401672 ] [0.57500969 0.54538475 0.75437816] [0.42499031 0.45461525 0.24562184] [0.22053335 0.27320589 0.763622 ] [0.77946665 0.72679411 0.236378 ] [0.17577922 0.5779598 0.78041869] [0.82422078 0.4220402 0.21958131] [0.52360128 0.63714531 0.76352671] [0.47639872 0.36285469 0.23647329] [0.41810741 0.00186788 0.75903978] [0.58189259 0.99813212 0.24096022] [0.76259686 0.05620285 0.74820634] [0.23740314 0.94379715 0.25179366] [0.73973746 0.39373546 0.7246938 ] [0.26026254 0.60626454 0.2753062 ]] cellpar = Cell([[7.778705305724643, 2.48562456507627, 1.2166323182692822], [-5.836150466988555, 5.151598223331408, -0.46946023945954407], [-1.3322027739604398, 5.35411924305064, 6.836088258986957]]) forces = [[-7.72941509e-11 -4.65320360e-09 3.32878995e-09] [ 7.72941509e-11 4.65320360e-09 -3.32878995e-09] [-9.14802578e-10 -3.86658378e-09 5.35004958e-09] [ 9.14802578e-10 3.86658378e-09 -5.35004958e-09] [-4.94823984e-10 1.42929401e-09 -7.75710627e-10] [ 4.94823984e-10 -1.42929401e-09 7.75710627e-10] [ 1.94789164e-09 4.10079341e-09 -4.19362881e-10] [-1.94789164e-09 -4.10079341e-09 4.19362881e-10] [-6.07888744e-10 -2.62473831e-10 5.45082158e-10] [ 6.07888744e-10 2.62473831e-10 -5.45082158e-10] [-2.23449871e-09 -3.89844270e-09 8.26612093e-10] [ 2.23449871e-09 3.89844270e-09 -8.26612093e-10] [ 6.50736835e-10 -2.89335721e-09 1.70920744e-09] [-6.50736835e-10 2.89335721e-09 -1.70920744e-09] [ 8.22519300e-10 -6.88815708e-10 6.75432497e-10] [-8.22519300e-10 6.88815708e-10 -6.75432497e-10] [-1.81735816e-09 -4.15856095e-09 -1.13377783e-09] [ 1.81735816e-09 4.15856095e-09 1.13377783e-09] [ 1.88095685e-10 2.80291346e-10 -9.20418364e-10] [-1.88095685e-10 -2.80291346e-10 9.20418364e-10] [ 5.88612017e-10 4.77454500e-09 -1.97333630e-09] [-5.88612017e-10 -4.77454500e-09 1.97333630e-09] [ 8.60709134e-10 1.48210460e-09 -1.26657161e-09] [-8.60709134e-10 -1.48210460e-09 1.26657161e-09] [ 1.88536101e-11 4.67065476e-09 -3.89686994e-09] [-1.88536101e-11 -4.67065476e-09 3.89686994e-09] [ 9.06536413e-10 3.72229236e-09 -2.27334012e-09] [-9.06536413e-10 -3.72229236e-09 2.27334012e-09]] stress = [-3.17765860e-11 -4.38599319e-11 -1.18295440e-12 2.35523555e-12 -1.17750990e-12 1.29087818e-11] energy per atom = -4.686804822126798 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.42603261 0.22062867 0.74413391] [0.75778699 0.55244664 0.75617306] [0.38489103 0.95355436 0.74473186] [0.15780246 0.52782441 0.75158569] [0.73252558 0.18004145 0.74885371] [0.80000042 0.82085175 0.74544225] [0.45067637 0.59328519 0.75341938] [0.02410111 0.24477954 0.75726818] [0.29962751 0.11995153 0.74240027] [0.32420477 0.44780599 0.7499915 ] [0.65372739 0.09473745 0.7413365 ] [0.88496305 0.65416524 0.75149403] [0.53094728 0.679468 0.75296792] [0.85714071 0.32451719 0.76292716]] spacegroup = 2 cell = [[6.9765, 0, 0], [3.4789373108694, 6.0380776035954, 0], [1.5625219249489, 0.55056078428829, 6.9025741587366]] ========================================= Step Time Energy fmax BFGS: 0 14:19:33 -96.719322 26.7023 BFGS: 1 14:19:33 -108.005694 11.3676 BFGS: 2 14:19:34 -111.084638 9.4732 BFGS: 3 14:19:34 -112.893617 9.0627 BFGS: 4 14:19:34 -114.322356 8.7385 BFGS: 5 14:19:35 -115.576004 8.4574 BFGS: 6 14:19:35 -116.749976 8.2302 BFGS: 7 14:19:36 -117.894638 8.0862 BFGS: 8 14:19:36 -119.054678 8.0928 BFGS: 9 14:19:37 -120.325399 8.0104 BFGS: 10 14:19:37 -121.468330 7.5489 BFGS: 11 14:19:37 -122.606808 7.0584 BFGS: 12 14:19:38 -123.730663 7.2813 BFGS: 13 14:19:38 -124.782611 5.9820 BFGS: 14 14:19:38 -125.514998 5.3667 BFGS: 15 14:19:39 -126.183989 3.7762 BFGS: 16 14:19:39 -126.724956 3.5614 BFGS: 17 14:19:39 -127.183640 3.6648 BFGS: 18 14:19:40 -127.596114 3.5370 BFGS: 19 14:19:40 -127.946615 3.5223 BFGS: 20 14:19:40 -128.255055 4.0487 BFGS: 21 14:19:40 -128.547631 2.9295 BFGS: 22 14:19:41 -128.800526 2.7525 BFGS: 23 14:19:41 -129.030823 2.5554 BFGS: 24 14:19:41 -129.242013 2.4228 BFGS: 25 14:19:41 -129.436471 2.2656 BFGS: 26 14:19:41 -129.616674 2.0454 BFGS: 27 14:19:41 -129.783898 1.7585 BFGS: 28 14:19:41 -129.934471 1.3738 BFGS: 29 14:19:41 -130.066640 0.8767 BFGS: 30 14:19:42 -130.183999 0.7404 BFGS: 31 14:19:42 -130.290277 0.7981 BFGS: 32 14:19:42 -130.387438 0.8587 BFGS: 33 14:19:42 -130.478203 0.8970 BFGS: 34 14:19:42 -130.558446 0.9599 BFGS: 35 14:19:43 -130.640071 1.0147 BFGS: 36 14:19:43 -130.717064 1.2033 BFGS: 37 14:19:43 -130.790724 1.2269 BFGS: 38 14:19:43 -130.856829 1.1919 BFGS: 39 14:19:44 -130.924558 1.2648 BFGS: 40 14:19:44 -130.990091 1.2340 BFGS: 41 14:19:44 -131.048469 1.2317 BFGS: 42 14:19:44 -131.110053 1.2972 BFGS: 43 14:19:44 -131.169070 1.3723 BFGS: 44 14:19:45 -131.224652 1.4701 BFGS: 45 14:19:45 -131.275444 1.6011 BFGS: 46 14:19:45 -131.325803 1.7772 BFGS: 47 14:19:45 -131.371024 1.8372 BFGS: 48 14:19:46 -131.418680 1.9203 BFGS: 49 14:19:46 -131.465905 1.8400 BFGS: 50 14:19:46 -131.512948 1.7753 BFGS: 51 14:19:46 -131.557246 1.6330 BFGS: 52 14:19:47 -131.599397 1.4801 BFGS: 53 14:19:47 -131.639766 1.3196 BFGS: 54 14:19:47 -131.678535 1.1336 BFGS: 55 14:19:48 -131.714137 1.1216 BFGS: 56 14:19:48 -131.747737 0.9729 BFGS: 57 14:19:48 -131.777892 0.8806 BFGS: 58 14:19:49 -131.803531 0.7011 BFGS: 59 14:19:49 -131.826785 0.5303 BFGS: 60 14:19:49 -131.847874 0.3708 BFGS: 61 14:19:49 -131.863583 0.3214 BFGS: 62 14:19:49 -131.876319 0.4058 BFGS: 63 14:19:50 -131.886903 0.4324 BFGS: 64 14:19:50 -131.898486 0.6449 BFGS: 65 14:19:50 -131.914022 0.8026 BFGS: 66 14:19:51 -131.933504 0.7183 BFGS: 67 14:19:51 -131.951466 0.5923 BFGS: 68 14:19:51 -131.965316 0.5966 BFGS: 69 14:19:51 -131.981257 0.4543 BFGS: 70 14:19:52 -131.997137 0.5328 BFGS: 71 14:19:52 -132.006563 0.5386 BFGS: 72 14:19:53 -132.016246 0.5024 BFGS: 73 14:19:53 -132.026419 0.4160 BFGS: 74 14:19:53 -132.034906 0.3284 BFGS: 75 14:19:53 -132.043393 0.3431 BFGS: 76 14:19:54 -132.052026 0.3618 BFGS: 77 14:19:54 -132.062232 0.3204 BFGS: 78 14:19:55 -132.072735 0.2727 BFGS: 79 14:19:55 -132.081148 0.4055 BFGS: 80 14:19:55 -132.087482 0.3874 BFGS: 81 14:19:55 -132.093092 0.4222 BFGS: 82 14:19:55 -132.097303 0.2750 BFGS: 83 14:19:56 -132.101805 0.2361 BFGS: 84 14:19:56 -132.106000 0.2520 BFGS: 85 14:19:56 -132.109840 0.2147 BFGS: 86 14:19:56 -132.113408 0.1596 BFGS: 87 14:19:56 -132.116295 0.1229 BFGS: 88 14:19:56 -132.118277 0.0892 BFGS: 89 14:19:56 -132.119824 0.1005 BFGS: 90 14:19:56 -132.121097 0.1458 BFGS: 91 14:19:56 -132.122140 0.1617 BFGS: 92 14:19:57 -132.123116 0.1554 BFGS: 93 14:19:57 -132.124334 0.1715 BFGS: 94 14:19:57 -132.126002 0.1502 BFGS: 95 14:19:57 -132.127729 0.1346 BFGS: 96 14:19:57 -132.129057 0.0969 BFGS: 97 14:19:58 -132.130152 0.1146 BFGS: 98 14:19:58 -132.131505 0.1406 BFGS: 99 14:19:58 -132.133559 0.1531 BFGS: 100 14:19:59 -132.135895 0.1445 BFGS: 101 14:19:59 -132.137467 0.0960 BFGS: 102 14:19:59 -132.138295 0.0543 BFGS: 103 14:20:00 -132.139144 0.0797 BFGS: 104 14:20:00 -132.140556 0.1400 BFGS: 105 14:20:00 -132.142634 0.2024 BFGS: 106 14:20:00 -132.145292 0.2414 BFGS: 107 14:20:01 -132.148644 0.2458 BFGS: 108 14:20:01 -132.153399 0.2150 BFGS: 109 14:20:01 -132.157730 0.2272 BFGS: 110 14:20:02 -132.161700 0.2788 BFGS: 111 14:20:02 -132.165408 0.3122 BFGS: 112 14:20:02 -132.168854 0.3178 BFGS: 113 14:20:02 -132.172115 0.2874 BFGS: 114 14:20:03 -132.175243 0.2293 BFGS: 115 14:20:03 -132.177587 0.1658 BFGS: 116 14:20:03 -132.179324 0.1155 BFGS: 117 14:20:04 -132.182179 0.1126 BFGS: 118 14:20:04 -132.184444 0.0915 BFGS: 119 14:20:04 -132.186344 0.2161 BFGS: 120 14:20:04 -132.187435 0.1266 BFGS: 121 14:20:04 -132.188289 0.1412 BFGS: 122 14:20:05 -132.188961 0.1841 BFGS: 123 14:20:05 -132.189921 0.1243 BFGS: 124 14:20:05 -132.190854 0.0781 BFGS: 125 14:20:05 -132.191610 0.0795 BFGS: 126 14:20:06 -132.192244 0.0667 BFGS: 127 14:20:06 -132.192877 0.0513 BFGS: 128 14:20:06 -132.193629 0.0982 BFGS: 129 14:20:07 -132.194148 0.0918 BFGS: 130 14:20:07 -132.194671 0.0585 BFGS: 131 14:20:07 -132.195035 0.0783 BFGS: 132 14:20:07 -132.195543 0.0878 BFGS: 133 14:20:08 -132.195913 0.0888 BFGS: 134 14:20:08 -132.196360 0.0921 BFGS: 135 14:20:08 -132.196656 0.0684 BFGS: 136 14:20:08 -132.196987 0.0455 BFGS: 137 14:20:09 -132.197118 0.0428 BFGS: 138 14:20:09 -132.197291 0.0529 BFGS: 139 14:20:09 -132.197459 0.0623 BFGS: 140 14:20:10 -132.197687 0.0540 BFGS: 141 14:20:10 -132.197916 0.0394 BFGS: 142 14:20:10 -132.198098 0.0306 BFGS: 143 14:20:11 -132.198220 0.0301 BFGS: 144 14:20:11 -132.198324 0.0373 BFGS: 145 14:20:11 -132.198460 0.0378 BFGS: 146 14:20:12 -132.198657 0.0482 BFGS: 147 14:20:12 -132.198915 0.0523 BFGS: 148 14:20:12 -132.199196 0.0582 BFGS: 149 14:20:12 -132.199462 0.0496 BFGS: 150 14:20:12 -132.199714 0.0479 BFGS: 151 14:20:12 -132.199986 0.0431 BFGS: 152 14:20:13 -132.200349 0.0476 BFGS: 153 14:20:13 -132.200879 0.0577 BFGS: 154 14:20:13 -132.201639 0.0939 BFGS: 155 14:20:13 -132.202575 0.0992 BFGS: 156 14:20:14 -132.203494 0.1007 BFGS: 157 14:20:14 -132.204261 0.1091 BFGS: 158 14:20:14 -132.204954 0.0968 BFGS: 159 14:20:14 -132.205707 0.1377 BFGS: 160 14:20:14 -132.206518 0.1548 BFGS: 161 14:20:14 -132.207255 0.1293 BFGS: 162 14:20:15 -132.207887 0.0850 BFGS: 163 14:20:15 -132.208532 0.0632 BFGS: 164 14:20:15 -132.209328 0.0828 BFGS: 165 14:20:15 -132.210211 0.0769 BFGS: 166 14:20:15 -132.210886 0.0520 BFGS: 167 14:20:16 -132.211292 0.0482 BFGS: 168 14:20:16 -132.211694 0.0811 BFGS: 169 14:20:16 -132.212432 0.1232 BFGS: 170 14:20:16 -132.213747 0.1463 BFGS: 171 14:20:16 -132.215167 0.1184 BFGS: 172 14:20:16 -132.216448 0.0633 BFGS: 173 14:20:16 -132.217142 0.0567 BFGS: 174 14:20:16 -132.217356 0.0585 BFGS: 175 14:20:17 -132.218012 0.0835 BFGS: 176 14:20:17 -132.218893 0.0928 BFGS: 177 14:20:17 -132.220572 0.0907 BFGS: 178 14:20:18 -132.221831 0.0774 BFGS: 179 14:20:18 -132.222797 0.0581 BFGS: 180 14:20:18 -132.223218 0.0325 BFGS: 181 14:20:19 -132.223293 0.0348 BFGS: 182 14:20:19 -132.223446 0.0330 BFGS: 183 14:20:19 -132.223621 0.0292 BFGS: 184 14:20:20 -132.224003 0.0507 BFGS: 185 14:20:20 -132.224425 0.0637 BFGS: 186 14:20:21 -132.224732 0.0444 BFGS: 187 14:20:21 -132.224842 0.0252 BFGS: 188 14:20:21 -132.224871 0.0119 BFGS: 189 14:20:22 -132.224889 0.0119 BFGS: 190 14:20:22 -132.224914 0.0188 BFGS: 191 14:20:22 -132.224970 0.0352 BFGS: 192 14:20:23 -132.225108 0.0668 BFGS: 193 14:20:23 -132.225450 0.1055 BFGS: 194 14:20:23 -132.226124 0.1500 BFGS: 195 14:20:24 -132.226851 0.1637 BFGS: 196 14:20:24 -132.227632 0.1618 BFGS: 197 14:20:24 -132.228423 0.1464 BFGS: 198 14:20:25 -132.229172 0.1220 BFGS: 199 14:20:25 -132.229829 0.0901 BFGS: 200 14:20:25 -132.230356 0.0534 BFGS: 201 14:20:26 -132.230737 0.0353 BFGS: 202 14:20:26 -132.231000 0.0353 BFGS: 203 14:20:26 -132.231213 0.0535 BFGS: 204 14:20:27 -132.231819 0.0806 BFGS: 205 14:20:27 -132.232422 0.0740 BFGS: 206 14:20:27 -132.232878 0.0398 BFGS: 207 14:20:28 -132.233041 0.0197 BFGS: 208 14:20:28 -132.233117 0.0208 BFGS: 209 14:20:28 -132.233234 0.0352 BFGS: 210 14:20:29 -132.233510 0.0584 BFGS: 211 14:20:29 -132.234144 0.0939 BFGS: 212 14:20:29 -132.234851 0.1109 BFGS: 213 14:20:29 -132.235670 0.1153 BFGS: 214 14:20:29 -132.236553 0.1105 BFGS: 215 14:20:29 -132.237461 0.0947 BFGS: 216 14:20:30 -132.238279 0.0726 BFGS: 217 14:20:30 -132.238892 0.0371 BFGS: 218 14:20:30 -132.239111 0.0219 BFGS: 219 14:20:30 -132.239156 0.0222 BFGS: 220 14:20:31 -132.239254 0.0342 BFGS: 221 14:20:31 -132.239560 0.0621 BFGS: 222 14:20:32 -132.240011 0.0876 BFGS: 223 14:20:32 -132.241292 0.1287 BFGS: 224 14:20:32 -132.242362 0.1410 BFGS: 225 14:20:33 -132.243387 0.1437 BFGS: 226 14:20:33 -132.244392 0.1405 BFGS: 227 14:20:33 -132.245379 0.1337 BFGS: 228 14:20:33 -132.246327 0.1238 BFGS: 229 14:20:34 -132.247220 0.1116 BFGS: 230 14:20:34 -132.248036 0.0973 BFGS: 231 14:20:35 -132.248781 0.0812 BFGS: 232 14:20:35 -132.249386 0.0634 BFGS: 233 14:20:35 -132.249861 0.0443 BFGS: 234 14:20:36 -132.250185 0.0260 BFGS: 235 14:20:36 -132.250342 0.0101 BFGS: 236 14:20:36 -132.250361 0.0100 BFGS: 237 14:20:37 -132.250381 0.0099 BFGS: 238 14:20:37 -132.250421 0.0198 BFGS: 239 14:20:37 -132.250476 0.0200 BFGS: 240 14:20:38 -132.250581 0.0460 BFGS: 241 14:20:38 -132.250795 0.0533 BFGS: 242 14:20:38 -132.251379 0.0817 BFGS: 243 14:20:39 -132.252364 0.0921 BFGS: 244 14:20:39 -132.253316 0.1078 BFGS: 245 14:20:39 -132.254243 0.1085 BFGS: 246 14:20:40 -132.255218 0.1174 BFGS: 247 14:20:40 -132.256086 0.0966 BFGS: 248 14:20:40 -132.257008 0.1245 BFGS: 249 14:20:41 -132.257526 0.0457 BFGS: 250 14:20:41 -132.257825 0.0505 BFGS: 251 14:20:41 -132.257919 0.0257 BFGS: 252 14:20:41 -132.257956 0.0269 BFGS: 253 14:20:41 -132.257978 0.0082 BFGS: 254 14:20:42 -132.257989 0.0079 BFGS: 255 14:20:42 -132.258023 0.0252 BFGS: 256 14:20:42 -132.258061 0.0346 BFGS: 257 14:20:42 -132.258177 0.0500 BFGS: 258 14:20:42 -132.258420 0.0562 BFGS: 259 14:20:43 -132.258843 0.0654 BFGS: 260 14:20:43 -132.259325 0.0601 BFGS: 261 14:20:44 -132.259834 0.0544 BFGS: 262 14:20:44 -132.260315 0.0409 BFGS: 263 14:20:44 -132.260705 0.0314 BFGS: 264 14:20:44 -132.260886 0.0173 BFGS: 265 14:20:44 -132.260928 0.0207 BFGS: 266 14:20:44 -132.260978 0.0105 BFGS: 267 14:20:44 -132.261018 0.0143 BFGS: 268 14:20:44 -132.261048 0.0197 BFGS: 269 14:20:44 -132.261183 0.0410 BFGS: 270 14:20:44 -132.261414 0.0624 BFGS: 271 14:20:44 -132.261933 0.0947 BFGS: 272 14:20:44 -132.262439 0.1100 BFGS: 273 14:20:44 -132.262983 0.1197 BFGS: 274 14:20:45 -132.263555 0.1248 BFGS: 275 14:20:45 -132.264148 0.1270 BFGS: 276 14:20:45 -132.264754 0.1271 BFGS: 277 14:20:46 -132.265366 0.1255 BFGS: 278 14:20:46 -132.265978 0.1226 BFGS: 279 14:20:46 -132.266587 0.1187 BFGS: 280 14:20:46 -132.267192 0.1142 BFGS: 281 14:20:47 -132.267830 0.1059 BFGS: 282 14:20:47 -132.268431 0.1026 BFGS: 283 14:20:48 -132.269027 0.0940 BFGS: 284 14:20:48 -132.269584 0.0907 BFGS: 285 14:20:48 -132.270136 0.0813 BFGS: 286 14:20:49 -132.270656 0.0783 BFGS: 287 14:20:49 -132.271162 0.0720 BFGS: 288 14:20:50 -132.271630 0.0697 BFGS: 289 14:20:50 -132.272089 0.0642 BFGS: 290 14:20:50 -132.272514 0.0612 BFGS: 291 14:20:51 -132.272924 0.0568 BFGS: 292 14:20:51 -132.273308 0.0522 BFGS: 293 14:20:51 -132.273667 0.0497 BFGS: 294 14:20:52 -132.274009 0.0438 BFGS: 295 14:20:52 -132.274324 0.0416 BFGS: 296 14:20:52 -132.274621 0.0408 BFGS: 297 14:20:53 -132.274894 0.0365 BFGS: 298 14:20:53 -132.275146 0.0394 BFGS: 299 14:20:53 -132.275380 0.0344 BFGS: 300 14:20:54 -132.275590 0.0357 BFGS: 301 14:20:54 -132.275785 0.0340 BFGS: 302 14:20:54 -132.275956 0.0292 BFGS: 303 14:20:55 -132.276113 0.0359 BFGS: 304 14:20:55 -132.276250 0.0246 BFGS: 305 14:20:55 -132.276368 0.0319 BFGS: 306 14:20:55 -132.276473 0.0255 BFGS: 307 14:20:56 -132.276557 0.0248 BFGS: 308 14:20:56 -132.276631 0.0284 BFGS: 309 14:20:57 -132.276688 0.0232 BFGS: 310 14:20:57 -132.276734 0.0231 BFGS: 311 14:20:57 -132.276769 0.0234 BFGS: 312 14:20:58 -132.276800 0.0160 BFGS: 313 14:20:58 -132.276823 0.0167 BFGS: 314 14:20:58 -132.276862 0.0169 BFGS: 315 14:20:59 -132.276913 0.0132 BFGS: 316 14:20:59 -132.277010 0.0233 BFGS: 317 14:20:59 -132.277164 0.0682 BFGS: 318 14:21:00 -132.277302 0.0720 BFGS: 319 14:21:00 -132.277450 0.1036 BFGS: 320 14:21:01 -132.277784 0.1157 BFGS: 321 14:21:01 -132.278217 0.1326 BFGS: 322 14:21:02 -132.278785 0.1095 BFGS: 323 14:21:02 -132.279505 0.0893 BFGS: 324 14:21:02 -132.280106 0.1052 BFGS: 325 14:21:02 -132.280595 0.1029 BFGS: 326 14:21:02 -132.281324 0.1403 BFGS: 327 14:21:02 -132.281735 0.1321 BFGS: 328 14:21:03 -132.282394 0.1387 BFGS: 329 14:21:03 -132.282999 0.1366 BFGS: 330 14:21:04 -132.283709 0.1321 BFGS: 331 14:21:04 -132.284444 0.1246 BFGS: 332 14:21:04 -132.285181 0.1119 BFGS: 333 14:21:05 -132.285889 0.0974 BFGS: 334 14:21:05 -132.286554 0.0827 BFGS: 335 14:21:05 -132.287022 0.0895 BFGS: 336 14:21:06 -132.287559 0.0635 BFGS: 337 14:21:06 -132.287756 0.0888 BFGS: 338 14:21:06 -132.288051 0.0511 BFGS: 339 14:21:07 -132.288210 0.0512 BFGS: 340 14:21:07 -132.288368 0.0564 BFGS: 341 14:21:08 -132.288492 0.0397 BFGS: 342 14:21:08 -132.288603 0.0418 BFGS: 343 14:21:09 -132.288697 0.0256 BFGS: 344 14:21:09 -132.288769 0.0231 BFGS: 345 14:21:10 -132.288819 0.0125 BFGS: 346 14:21:10 -132.288845 0.0224 BFGS: 347 14:21:11 -132.288875 0.0191 BFGS: 348 14:21:11 -132.288916 0.0265 BFGS: 349 14:21:11 -132.288940 0.0212 BFGS: 350 14:21:12 -132.288976 0.0176 BFGS: 351 14:21:12 -132.289049 0.0243 BFGS: 352 14:21:13 -132.289159 0.0365 BFGS: 353 14:21:13 -132.289274 0.0366 BFGS: 354 14:21:14 -132.289442 0.0356 BFGS: 355 14:21:14 -132.289605 0.0343 BFGS: 356 14:21:15 -132.289846 0.0479 BFGS: 357 14:21:15 -132.290058 0.0633 BFGS: 358 14:21:16 -132.290365 0.0859 BFGS: 359 14:21:16 -132.290630 0.0978 BFGS: 360 14:21:16 -132.291045 0.1243 BFGS: 361 14:21:17 -132.291350 0.1345 BFGS: 362 14:21:17 -132.291898 0.1499 BFGS: 363 14:21:17 -132.292295 0.1627 BFGS: 364 14:21:18 -132.292873 0.1351 BFGS: 365 14:21:18 -132.293416 0.1065 BFGS: 366 14:21:18 -132.293703 0.1248 BFGS: 367 14:21:19 -132.294166 0.1352 BFGS: 368 14:21:19 -132.294454 0.1132 BFGS: 369 14:21:19 -132.294746 0.1054 BFGS: 370 14:21:20 -132.294914 0.0671 BFGS: 371 14:21:20 -132.295073 0.0535 BFGS: 372 14:21:20 -132.295171 0.0697 BFGS: 373 14:21:21 -132.295291 0.0503 BFGS: 374 14:21:21 -132.295402 0.0664 BFGS: 375 14:21:22 -132.295574 0.0385 BFGS: 376 14:21:22 -132.295673 0.0474 BFGS: 377 14:21:22 -132.295776 0.0296 BFGS: 378 14:21:22 -132.295876 0.0299 BFGS: 379 14:21:23 -132.295941 0.0168 BFGS: 380 14:21:23 -132.295971 0.0091 BFGS: 381 14:21:23 -132.295983 0.0067 BFGS: 382 14:21:24 -132.295992 0.0038 BFGS: 383 14:21:24 -132.295996 0.0038 BFGS: 384 14:21:24 -132.295998 0.0025 BFGS: 385 14:21:25 -132.295999 0.0026 BFGS: 386 14:21:25 -132.295999 0.0027 BFGS: 387 14:21:25 -132.295999 0.0034 BFGS: 388 14:21:26 -132.295999 0.0051 BFGS: 389 14:21:26 -132.296000 0.0067 BFGS: 390 14:21:27 -132.296003 0.0074 BFGS: 391 14:21:27 -132.296009 0.0074 BFGS: 392 14:21:27 -132.296021 0.0114 BFGS: 393 14:21:27 -132.296047 0.0187 BFGS: 394 14:21:28 -132.296091 0.0253 BFGS: 395 14:21:28 -132.296164 0.0307 BFGS: 396 14:21:28 -132.296257 0.0410 BFGS: 397 14:21:29 -132.296360 0.0465 BFGS: 398 14:21:29 -132.296482 0.0487 BFGS: 399 14:21:29 -132.296607 0.0495 BFGS: 400 14:21:30 -132.296742 0.0494 BFGS: 401 14:21:30 -132.296884 0.0505 BFGS: 402 14:21:31 -132.297029 0.0519 BFGS: 403 14:21:31 -132.297173 0.0527 BFGS: 404 14:21:31 -132.297314 0.0524 BFGS: 405 14:21:32 -132.297445 0.0512 BFGS: 406 14:21:32 -132.297563 0.0485 BFGS: 407 14:21:32 -132.297662 0.0452 BFGS: 408 14:21:33 -132.297737 0.0378 BFGS: 409 14:21:33 -132.297781 0.0369 BFGS: 410 14:21:33 -132.297795 0.0124 BFGS: 411 14:21:33 -132.297784 0.0531 BFGS: 412 14:21:34 -132.297802 0.0182 BFGS: 413 14:21:34 -132.297809 0.0076 BFGS: 414 14:21:34 -132.297819 0.0115 BFGS: 415 14:21:34 -132.297819 0.0070 BFGS: 416 14:21:35 -132.297821 0.0041 BFGS: 417 14:21:35 -132.297824 0.0042 BFGS: 418 14:21:35 -132.297826 0.0055 BFGS: 419 14:21:36 -132.297831 0.0101 BFGS: 420 14:21:36 -132.297840 0.0196 BFGS: 421 14:21:36 -132.297863 0.0263 BFGS: 422 14:21:37 -132.297907 0.0407 BFGS: 423 14:21:37 -132.297993 0.0410 BFGS: 424 14:21:37 -132.298149 0.0486 BFGS: 425 14:21:38 -132.298297 0.0522 BFGS: 426 14:21:38 -132.298460 0.0550 BFGS: 427 14:21:38 -132.298634 0.0555 BFGS: 428 14:21:39 -132.298821 0.0564 BFGS: 429 14:21:39 -132.299017 0.0557 BFGS: 430 14:21:39 -132.299220 0.0561 BFGS: 431 14:21:39 -132.299429 0.0541 BFGS: 432 14:21:39 -132.299637 0.0547 BFGS: 433 14:21:39 -132.299851 0.0508 BFGS: 434 14:21:39 -132.300046 0.0529 BFGS: 435 14:21:40 -132.300266 0.0488 BFGS: 436 14:21:40 -132.300423 0.0473 BFGS: 437 14:21:40 -132.300625 0.0511 BFGS: 438 14:21:41 -132.300761 0.0411 BFGS: 439 14:21:41 -132.300901 0.0464 BFGS: 440 14:21:41 -132.301010 0.0319 BFGS: 441 14:21:41 -132.301091 0.0370 BFGS: 442 14:21:42 -132.301133 0.0181 BFGS: 443 14:21:42 -132.301155 0.0161 BFGS: 444 14:21:42 -132.301180 0.0182 BFGS: 445 14:21:43 -132.301199 0.0108 BFGS: 446 14:21:43 -132.301202 0.0047 BFGS: 447 14:21:43 -132.301203 0.0040 BFGS: 448 14:21:44 -132.301202 0.0038 BFGS: 449 14:21:44 -132.301203 0.0029 BFGS: 450 14:21:45 -132.301203 0.0017 BFGS: 451 14:21:45 -132.301203 0.0012 BFGS: 452 14:21:45 -132.301203 0.0010 BFGS: 453 14:21:46 -132.301203 0.0005 BFGS: 454 14:21:46 -132.301203 0.0004 BFGS: 455 14:21:47 -132.301203 0.0004 BFGS: 456 14:21:47 -132.301203 0.0006 BFGS: 457 14:21:47 -132.301203 0.0011 BFGS: 458 14:21:47 -132.301203 0.0019 BFGS: 459 14:21:48 -132.301203 0.0032 BFGS: 460 14:21:48 -132.301204 0.0044 BFGS: 461 14:21:48 -132.301205 0.0055 BFGS: 462 14:21:48 -132.301207 0.0070 BFGS: 463 14:21:48 -132.301211 0.0113 BFGS: 464 14:21:48 -132.301218 0.0158 BFGS: 465 14:21:48 -132.301225 0.0180 BFGS: 466 14:21:49 -132.301233 0.0150 BFGS: 467 14:21:49 -132.301237 0.0093 BFGS: 468 14:21:49 -132.301239 0.0064 BFGS: 469 14:21:49 -132.301240 0.0036 BFGS: 470 14:21:49 -132.301241 0.0026 BFGS: 471 14:21:49 -132.301242 0.0013 BFGS: 472 14:21:49 -132.301242 0.0006 BFGS: 473 14:21:49 -132.301242 0.0003 BFGS: 474 14:21:49 -132.301242 0.0002 BFGS: 475 14:21:50 -132.301242 0.0001 BFGS: 476 14:21:50 -132.301242 0.0000 BFGS: 477 14:21:50 -132.301242 0.0000 BFGS: 478 14:21:51 -132.301242 0.0000 BFGS: 479 14:21:51 -132.301242 0.0000 BFGS: 480 14:21:51 -132.301242 0.0000 BFGS: 481 14:21:51 -132.301242 0.0000 BFGS: 482 14:21:52 -132.301242 0.0000 BFGS: 483 14:21:52 -132.301242 0.0000 BFGS: 484 14:21:52 -132.301242 0.0000 BFGS: 485 14:21:52 -132.301242 0.0000 Minimization converged after 485 steps. Maximum force component: 5.2285249427751034e-09 eV/Angstrom Maximum stress component: 2.571371441886283e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.55079644 0.14318322 0.70926901] [0.44920356 0.85681678 0.29073099] [0.84403595 0.45519813 0.77847368] [0.15596405 0.54480187 0.22152632] [0.48409263 0.92252111 0.70471693] [0.51590737 0.07747889 0.29528307] [0.30599334 0.41952777 0.79285823] [0.69400666 0.58047223 0.20714177] [0.83050476 0.12661639 0.65180724] [0.16949524 0.87338361 0.34819276] [0.89933935 0.70063882 0.73937672] [0.10066065 0.29936118 0.26062328] [0.56812329 0.49537887 0.75434978] [0.43187671 0.50462113 0.24565022] [0.06127057 0.19055563 0.82765547] [0.93872943 0.80944437 0.17234453] [0.39523233 0.05995061 0.73284595] [0.60476767 0.94004939 0.26715405] [0.45612404 0.35710471 0.7564936 ] [0.54387596 0.64289529 0.2435064 ] [0.76230087 0.03981825 0.65048078] [0.23769913 0.96018175 0.34951922] [0.98337726 0.55041082 0.77115936] [0.01662274 0.44958918 0.22884064] [0.65538792 0.57245938 0.74799419] [0.34461208 0.42754062 0.25200581] [0.92670922 0.21798885 0.82191239] [0.07329078 0.78201115 0.17808761]] cellpar = Cell([[7.9355103856093185, -0.34055833766435795, 0.9978976837979582], [3.7023767127412532, 6.6825823072098505, 1.0764946698002706], [2.905257458661615, 1.3147568367759148, 6.7527757755202655]]) forces = [[ 1.09180797e-09 3.14563643e-10 3.91366180e-10] [-1.09180797e-09 -3.14563643e-10 -3.91366180e-10] [-1.51724303e-09 -2.03916607e-09 2.30778680e-09] [ 1.51724303e-09 2.03916607e-09 -2.30778680e-09] [-8.07982967e-10 3.59931677e-10 1.32725197e-10] [ 8.07982967e-10 -3.59931677e-10 -1.32725197e-10] [-9.44375980e-10 9.15652331e-10 -3.00655551e-10] [ 9.44375980e-10 -9.15652331e-10 3.00655551e-10] [-3.67592460e-09 -3.14301973e-10 7.14784766e-11] [ 3.67592460e-09 3.14301973e-10 -7.14784766e-11] [ 6.36374377e-10 -1.54649972e-09 8.79145223e-10] [-6.36374377e-10 1.54649972e-09 -8.79145223e-10] [ 1.17677752e-09 8.80802063e-10 -3.72600586e-11] [-1.17677752e-09 -8.80802063e-10 3.72600586e-11] [-1.81614041e-09 5.25378080e-10 -2.00387569e-10] [ 1.81614041e-09 -5.25378080e-10 2.00387569e-10] [-2.29554494e-09 -1.16162611e-09 2.24223502e-11] [ 2.29554494e-09 1.16162611e-09 -2.24223502e-11] [ 8.32597946e-10 6.52215077e-10 3.24109446e-10] [-8.32597946e-10 -6.52215077e-10 -3.24109446e-10] [ 5.22852494e-09 -8.85509850e-10 -4.98593994e-10] [-5.22852494e-09 8.85509850e-10 4.98593994e-10] [ 2.55514068e-09 3.39068482e-09 -1.29466581e-09] [-2.55514068e-09 -3.39068482e-09 1.29466581e-09] [-1.36494229e-09 3.37481138e-10 -1.17103184e-09] [ 1.36494229e-09 -3.37481138e-10 1.17103184e-09] [ 9.68637681e-10 -1.40189242e-09 -6.68478198e-10] [-9.68637681e-10 1.40189242e-09 6.68478198e-10]] stress = [-2.57137144e-11 -1.96802909e-11 -2.85648791e-12 -9.11005288e-12 5.75858070e-12 -9.61576620e-12] energy per atom = -4.684656915509399 =============================================== 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