element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 14:59:19 -135.283093 0.587613 BFGS: 1 14:59:20 -135.333377 0.297909 BFGS: 2 14:59:20 -135.364685 0.187848 BFGS: 3 14:59:20 -135.370348 0.151705 BFGS: 4 14:59:20 -135.375302 0.121828 BFGS: 5 14:59:21 -135.381483 0.160203 BFGS: 6 14:59:21 -135.390875 0.178059 BFGS: 7 14:59:21 -135.398718 0.162952 BFGS: 8 14:59:22 -135.404517 0.174441 BFGS: 9 14:59:23 -135.409033 0.149781 BFGS: 10 14:59:24 -135.415396 0.119570 BFGS: 11 14:59:24 -135.425508 0.189717 BFGS: 12 14:59:25 -135.436264 0.232612 BFGS: 13 14:59:25 -135.444616 0.212644 BFGS: 14 14:59:26 -135.450861 0.126210 BFGS: 15 14:59:27 -135.455453 0.133502 BFGS: 16 14:59:27 -135.459730 0.145991 BFGS: 17 14:59:28 -135.464457 0.178634 BFGS: 18 14:59:28 -135.469901 0.180884 BFGS: 19 14:59:29 -135.475732 0.132591 BFGS: 20 14:59:30 -135.480368 0.115147 BFGS: 21 14:59:30 -135.483372 0.131216 BFGS: 22 14:59:31 -135.485697 0.119748 BFGS: 23 14:59:32 -135.488893 0.104943 BFGS: 24 14:59:32 -135.493574 0.122157 BFGS: 25 14:59:33 -135.498412 0.109077 BFGS: 26 14:59:33 -135.501627 0.085992 BFGS: 27 14:59:34 -135.503637 0.081924 BFGS: 28 14:59:34 -135.506126 0.113563 BFGS: 29 14:59:35 -135.509948 0.131900 BFGS: 30 14:59:35 -135.514344 0.113554 BFGS: 31 14:59:36 -135.517743 0.121501 BFGS: 32 14:59:36 -135.519979 0.107216 BFGS: 33 14:59:37 -135.522436 0.098839 BFGS: 34 14:59:37 -135.526299 0.149108 BFGS: 35 14:59:38 -135.531216 0.155721 BFGS: 36 14:59:38 -135.535267 0.100950 BFGS: 37 14:59:39 -135.537412 0.068450 BFGS: 38 14:59:40 -135.538856 0.062659 BFGS: 39 14:59:40 -135.540505 0.085051 BFGS: 40 14:59:41 -135.542324 0.085139 BFGS: 41 14:59:41 -135.544290 0.093914 BFGS: 42 14:59:42 -135.546274 0.083181 BFGS: 43 14:59:43 -135.548212 0.101994 BFGS: 44 14:59:43 -135.550019 0.095023 BFGS: 45 14:59:44 -135.551728 0.072533 BFGS: 46 14:59:44 -135.553396 0.079437 BFGS: 47 14:59:45 -135.554828 0.063623 BFGS: 48 14:59:45 -135.555684 0.047344 BFGS: 49 14:59:46 -135.556091 0.035044 BFGS: 50 14:59:46 -135.556410 0.032541 BFGS: 51 14:59:47 -135.556924 0.044211 BFGS: 52 14:59:48 -135.557783 0.057786 BFGS: 53 14:59:48 -135.558930 0.064214 BFGS: 54 14:59:49 -135.559974 0.049905 BFGS: 55 14:59:49 -135.560588 0.034783 BFGS: 56 14:59:50 -135.560897 0.024795 BFGS: 57 14:59:50 -135.561144 0.026118 BFGS: 58 14:59:51 -135.561426 0.032741 BFGS: 59 14:59:51 -135.561771 0.035112 BFGS: 60 14:59:52 -135.562163 0.035009 BFGS: 61 14:59:52 -135.562525 0.043640 BFGS: 62 14:59:53 -135.562831 0.040305 BFGS: 63 14:59:53 -135.563153 0.029940 BFGS: 64 14:59:54 -135.563598 0.044441 BFGS: 65 14:59:54 -135.564126 0.046697 BFGS: 66 14:59:54 -135.564506 0.029311 BFGS: 67 14:59:55 -135.564655 0.018789 BFGS: 68 14:59:55 -135.564728 0.017036 BFGS: 69 14:59:56 -135.564841 0.026021 BFGS: 70 14:59:56 -135.565067 0.034486 BFGS: 71 14:59:57 -135.565402 0.033904 BFGS: 72 14:59:57 -135.565704 0.024903 BFGS: 73 14:59:58 -135.565863 0.020384 BFGS: 74 14:59:58 -135.565939 0.017490 BFGS: 75 14:59:59 -135.566015 0.015047 BFGS: 76 14:59:59 -135.566120 0.017122 BFGS: 77 15:00:00 -135.566210 0.015211 BFGS: 78 15:00:00 -135.566260 0.018500 BFGS: 79 15:00:01 -135.566294 0.019105 BFGS: 80 15:00:01 -135.566348 0.018207 BFGS: 81 15:00:02 -135.566455 0.021362 BFGS: 82 15:00:02 -135.566626 0.024670 BFGS: 83 15:00:02 -135.566803 0.017790 BFGS: 84 15:00:03 -135.566914 0.012167 BFGS: 85 15:00:03 -135.566969 0.011674 BFGS: 86 15:00:04 -135.567011 0.011443 BFGS: 87 15:00:04 -135.567067 0.012996 BFGS: 88 15:00:05 -135.567139 0.017257 BFGS: 89 15:00:05 -135.567225 0.018568 BFGS: 90 15:00:05 -135.567315 0.023904 BFGS: 91 15:00:06 -135.567405 0.024985 BFGS: 92 15:00:06 -135.567501 0.022782 BFGS: 93 15:00:07 -135.567614 0.021013 BFGS: 94 15:00:07 -135.567731 0.019589 BFGS: 95 15:00:07 -135.567815 0.012532 BFGS: 96 15:00:08 -135.567854 0.009422 BFGS: 97 15:00:08 -135.567875 0.009348 BFGS: 98 15:00:09 -135.567903 0.010415 BFGS: 99 15:00:09 -135.567963 0.017186 BFGS: 100 15:00:09 -135.568090 0.026069 BFGS: 101 15:00:10 -135.568324 0.034225 BFGS: 102 15:00:10 -135.568640 0.034701 BFGS: 103 15:00:10 -135.568912 0.024172 BFGS: 104 15:00:11 -135.569050 0.013681 BFGS: 105 15:00:11 -135.569109 0.011887 BFGS: 106 15:00:12 -135.569154 0.014047 BFGS: 107 15:00:12 -135.569221 0.017789 BFGS: 108 15:00:13 -135.569345 0.025819 BFGS: 109 15:00:13 -135.569589 0.036346 BFGS: 110 15:00:13 -135.569975 0.038964 BFGS: 111 15:00:14 -135.570377 0.029740 BFGS: 112 15:00:14 -135.570715 0.014708 BFGS: 113 15:00:14 -135.570808 0.009317 BFGS: 114 15:00:15 -135.570855 0.010895 BFGS: 115 15:00:15 -135.570902 0.011608 BFGS: 116 15:00:16 -135.571014 0.012754 BFGS: 117 15:00:16 -135.571202 0.018507 BFGS: 118 15:00:16 -135.571441 0.018802 BFGS: 119 15:00:17 -135.571584 0.010686 BFGS: 120 15:00:17 -135.571617 0.006946 BFGS: 121 15:00:18 -135.571625 0.006933 BFGS: 122 15:00:18 -135.571638 0.006884 BFGS: 123 15:00:19 -135.571676 0.008412 BFGS: 124 15:00:19 -135.571754 0.010695 BFGS: 125 15:00:19 -135.571873 0.011668 BFGS: 126 15:00:20 -135.571973 0.008106 BFGS: 127 15:00:20 -135.572017 0.006131 BFGS: 128 15:00:20 -135.572034 0.006338 BFGS: 129 15:00:20 -135.572054 0.006627 BFGS: 130 15:00:20 -135.572099 0.006829 BFGS: 131 15:00:20 -135.572179 0.008778 BFGS: 132 15:00:20 -135.572281 0.008579 BFGS: 133 15:00:20 -135.572346 0.005257 BFGS: 134 15:00:21 -135.572361 0.003372 BFGS: 135 15:00:21 -135.572364 0.003337 BFGS: 136 15:00:21 -135.572367 0.003210 BFGS: 137 15:00:21 -135.572376 0.003263 BFGS: 138 15:00:21 -135.572395 0.004387 BFGS: 139 15:00:21 -135.572426 0.004604 BFGS: 140 15:00:22 -135.572452 0.003138 BFGS: 141 15:00:22 -135.572464 0.003234 BFGS: 142 15:00:23 -135.572467 0.003138 BFGS: 143 15:00:23 -135.572469 0.003017 BFGS: 144 15:00:23 -135.572476 0.002767 BFGS: 145 15:00:24 -135.572488 0.002499 BFGS: 146 15:00:24 -135.572507 0.002868 BFGS: 147 15:00:24 -135.572525 0.003081 BFGS: 148 15:00:25 -135.572533 0.002652 BFGS: 149 15:00:25 -135.572534 0.002217 BFGS: 150 15:00:25 -135.572535 0.001945 BFGS: 151 15:00:26 -135.572537 0.001610 BFGS: 152 15:00:26 -135.572541 0.001849 BFGS: 153 15:00:26 -135.572549 0.002023 BFGS: 154 15:00:27 -135.572556 0.001586 BFGS: 155 15:00:27 -135.572560 0.001282 BFGS: 156 15:00:27 -135.572561 0.001046 BFGS: 157 15:00:28 -135.572561 0.001104 BFGS: 158 15:00:28 -135.572563 0.001174 BFGS: 159 15:00:28 -135.572566 0.001209 BFGS: 160 15:00:28 -135.572571 0.001208 BFGS: 161 15:00:28 -135.572577 0.001381 BFGS: 162 15:00:28 -135.572580 0.001019 BFGS: 163 15:00:28 -135.572580 0.001140 BFGS: 164 15:00:29 -135.572580 0.001148 BFGS: 165 15:00:29 -135.572581 0.001101 BFGS: 166 15:00:29 -135.572581 0.000957 BFGS: 167 15:00:29 -135.572583 0.000924 BFGS: 168 15:00:29 -135.572587 0.001006 BFGS: 169 15:00:30 -135.572590 0.000712 BFGS: 170 15:00:30 -135.572591 0.000644 BFGS: 171 15:00:30 -135.572591 0.000584 BFGS: 172 15:00:30 -135.572591 0.000524 BFGS: 173 15:00:31 -135.572592 0.000555 BFGS: 174 15:00:31 -135.572592 0.000636 BFGS: 175 15:00:31 -135.572593 0.000683 BFGS: 176 15:00:32 -135.572594 0.000528 BFGS: 177 15:00:32 -135.572594 0.000412 BFGS: 178 15:00:33 -135.572594 0.000411 BFGS: 179 15:00:33 -135.572594 0.000412 BFGS: 180 15:00:33 -135.572594 0.000414 BFGS: 181 15:00:34 -135.572595 0.000413 BFGS: 182 15:00:34 -135.572595 0.000440 BFGS: 183 15:00:34 -135.572596 0.000517 BFGS: 184 15:00:35 -135.572598 0.000510 BFGS: 185 15:00:35 -135.572599 0.000401 BFGS: 186 15:00:35 -135.572599 0.000399 BFGS: 187 15:00:36 -135.572599 0.000401 BFGS: 188 15:00:36 -135.572599 0.000402 BFGS: 189 15:00:36 -135.572599 0.000405 BFGS: 190 15:00:37 -135.572599 0.000409 BFGS: 191 15:00:37 -135.572599 0.000411 BFGS: 192 15:00:38 -135.572599 0.000410 BFGS: 193 15:00:38 -135.572599 0.000407 BFGS: 194 15:00:38 -135.572599 0.000405 BFGS: 195 15:00:39 -135.572599 0.000403 BFGS: 196 15:00:39 -135.572600 0.000400 BFGS: 197 15:00:39 -135.572600 0.000393 BFGS: 198 15:00:39 -135.572601 0.000379 BFGS: 199 15:00:40 -135.572602 0.000456 BFGS: 200 15:00:40 -135.572603 0.000603 BFGS: 201 15:00:40 -135.572603 0.000624 BFGS: 202 15:00:41 -135.572603 0.000576 BFGS: 203 15:00:41 -135.572603 0.000591 BFGS: 204 15:00:41 -135.572603 0.000632 BFGS: 205 15:00:42 -135.572604 0.000679 BFGS: 206 15:00:42 -135.572605 0.000705 BFGS: 207 15:00:42 -135.572607 0.000630 BFGS: 208 15:00:42 -135.572609 0.000525 BFGS: 209 15:00:42 -135.572610 0.000492 BFGS: 210 15:00:42 -135.572610 0.000466 BFGS: 211 15:00:43 -135.572610 0.000440 BFGS: 212 15:00:43 -135.572610 0.000383 BFGS: 213 15:00:43 -135.572611 0.000289 BFGS: 214 15:00:43 -135.572611 0.000263 BFGS: 215 15:00:43 -135.572612 0.000421 BFGS: 216 15:00:43 -135.572612 0.000456 BFGS: 217 15:00:43 -135.572613 0.000386 BFGS: 218 15:00:43 -135.572613 0.000336 BFGS: 219 15:00:43 -135.572613 0.000286 BFGS: 220 15:00:43 -135.572613 0.000283 BFGS: 221 15:00:43 -135.572613 0.000277 BFGS: 222 15:00:43 -135.572614 0.000347 BFGS: 223 15:00:43 -135.572614 0.000502 BFGS: 224 15:00:43 -135.572615 0.000467 BFGS: 225 15:00:43 -135.572615 0.000366 BFGS: 226 15:00:44 -135.572615 0.000313 BFGS: 227 15:00:44 -135.572615 0.000243 BFGS: 228 15:00:44 -135.572615 0.000163 BFGS: 229 15:00:44 -135.572615 0.000160 BFGS: 230 15:00:44 -135.572615 0.000178 BFGS: 231 15:00:44 -135.572616 0.000158 BFGS: 232 15:00:44 -135.572616 0.000100 BFGS: 233 15:00:44 -135.572616 0.000091 BFGS: 234 15:00:44 -135.572616 0.000096 BFGS: 235 15:00:44 -135.572616 0.000101 BFGS: 236 15:00:44 -135.572616 0.000124 BFGS: 237 15:00:44 -135.572616 0.000193 BFGS: 238 15:00:44 -135.572616 0.000183 BFGS: 239 15:00:44 -135.572616 0.000096 BFGS: 240 15:00:45 -135.572616 0.000061 BFGS: 241 15:00:45 -135.572616 0.000057 BFGS: 242 15:00:45 -135.572616 0.000056 BFGS: 243 15:00:45 -135.572616 0.000065 BFGS: 244 15:00:45 -135.572616 0.000089 BFGS: 245 15:00:45 -135.572617 0.000108 BFGS: 246 15:00:45 -135.572617 0.000090 BFGS: 247 15:00:45 -135.572617 0.000041 BFGS: 248 15:00:45 -135.572617 0.000019 BFGS: 249 15:00:45 -135.572617 0.000019 BFGS: 250 15:00:45 -135.572617 0.000019 BFGS: 251 15:00:45 -135.572617 0.000019 BFGS: 252 15:00:45 -135.572617 0.000020 BFGS: 253 15:00:46 -135.572617 0.000020 BFGS: 254 15:00:46 -135.572617 0.000020 BFGS: 255 15:00:46 -135.572617 0.000020 BFGS: 256 15:00:46 -135.572617 0.000020 BFGS: 257 15:00:46 -135.572617 0.000020 BFGS: 258 15:00:46 -135.572617 0.000020 BFGS: 259 15:00:47 -135.572617 0.000020 BFGS: 260 15:00:47 -135.572617 0.000020 BFGS: 261 15:00:48 -135.572617 0.000019 BFGS: 262 15:00:48 -135.572617 0.000018 BFGS: 263 15:00:48 -135.572617 0.000027 BFGS: 264 15:00:48 -135.572617 0.000037 BFGS: 265 15:00:49 -135.572617 0.000038 BFGS: 266 15:00:49 -135.572617 0.000036 BFGS: 267 15:00:49 -135.572617 0.000033 BFGS: 268 15:00:50 -135.572617 0.000030 BFGS: 269 15:00:50 -135.572617 0.000024 BFGS: 270 15:00:50 -135.572617 0.000017 BFGS: 271 15:00:50 -135.572617 0.000014 BFGS: 272 15:00:51 -135.572617 0.000009 BFGS: 273 15:00:51 -135.572617 0.000004 BFGS: 274 15:00:51 -135.572617 0.000001 BFGS: 275 15:00:52 -135.572617 0.000000 BFGS: 276 15:00:52 -135.572617 0.000000 BFGS: 277 15:00:52 -135.572617 0.000000 BFGS: 278 15:00:53 -135.572617 0.000000 BFGS: 279 15:00:53 -135.572617 0.000000 BFGS: 280 15:00:53 -135.572617 0.000000 BFGS: 281 15:00:54 -135.572617 0.000000 BFGS: 282 15:00:54 -135.572617 0.000000 BFGS: 283 15:00:54 -135.572617 0.000000 BFGS: 284 15:00:55 -135.572617 0.000000 BFGS: 285 15:00:55 -135.572617 0.000000 BFGS: 286 15:00:55 -135.572617 0.000000 BFGS: 287 15:00:55 -135.572617 0.000000 BFGS: 288 15:00:56 -135.572617 0.000000 BFGS: 289 15:00:56 -135.572617 0.000000 BFGS: 290 15:00:56 -135.572617 0.000000 BFGS: 291 15:00:57 -135.572617 0.000000 BFGS: 292 15:00:57 -135.572617 0.000000 BFGS: 293 15:00:57 -135.572617 0.000000 BFGS: 294 15:00:58 -135.572617 0.000000 BFGS: 295 15:00:58 -135.572617 0.000000 BFGS: 296 15:00:58 -135.572617 0.000000 BFGS: 297 15:00:59 -135.572617 0.000000 BFGS: 298 15:00:59 -135.572617 0.000000 BFGS: 299 15:00:59 -135.572617 0.000000 BFGS: 300 15:01:00 -135.572617 0.000000 BFGS: 301 15:01:00 -135.572617 0.000000 BFGS: 302 15:01:00 -135.572617 0.000000 BFGS: 303 15:01:01 -135.572617 0.000000 BFGS: 304 15:01:01 -135.572617 0.000000 BFGS: 305 15:01:01 -135.572617 0.000000 BFGS: 306 15:01:02 -135.572617 0.000000 BFGS: 307 15:01:02 -135.572617 0.000000 BFGS: 308 15:01:02 -135.572617 0.000000 BFGS: 309 15:01:03 -135.572617 0.000000 BFGS: 310 15:01:03 -135.572617 0.000000 BFGS: 311 15:01:03 -135.572617 0.000000 BFGS: 312 15:01:03 -135.572617 0.000000 BFGS: 313 15:01:04 -135.572617 0.000000 BFGS: 314 15:01:04 -135.572617 0.000000 BFGS: 315 15:01:04 -135.572617 0.000000 BFGS: 316 15:01:04 -135.572617 0.000000 BFGS: 317 15:01:04 -135.572617 0.000000 BFGS: 318 15:01:04 -135.572617 0.000000 BFGS: 319 15:01:04 -135.572617 0.000000 BFGS: 320 15:01:04 -135.572617 0.000000 BFGS: 321 15:01:04 -135.572617 0.000000 BFGS: 322 15:01:04 -135.572617 0.000000 BFGS: 323 15:01:04 -135.572617 0.000000 BFGS: 324 15:01:05 -135.572617 0.000000 BFGS: 325 15:01:05 -135.572617 0.000000 BFGS: 326 15:01:05 -135.572617 0.000000 BFGS: 327 15:01:05 -135.572617 0.000000 BFGS: 328 15:01:05 -135.572617 0.000000 BFGS: 329 15:01:05 -135.572617 0.000000 BFGS: 330 15:01:06 -135.572617 0.000000 BFGS: 331 15:01:06 -135.572617 0.000000 BFGS: 332 15:01:06 -135.572617 0.000000 BFGS: 333 15:01:07 -135.572617 0.000000 BFGS: 334 15:01:07 -135.572617 0.000000 BFGS: 335 15:01:07 -135.572617 0.000000 BFGS: 336 15:01:07 -135.572617 0.000000 BFGS: 337 15:01:08 -135.572617 0.000000 BFGS: 338 15:01:08 -135.572617 0.000000 BFGS: 339 15:01:08 -135.572617 0.000000 BFGS: 340 15:01:09 -135.572617 0.000000 BFGS: 341 15:01:09 -135.572617 0.000000 BFGS: 342 15:01:09 -135.572617 0.000000 BFGS: 343 15:01:10 -135.572617 0.000000 BFGS: 344 15:01:10 -135.572617 0.000000 BFGS: 345 15:01:10 -135.572617 0.000000 BFGS: 346 15:01:10 -135.572617 0.000000 BFGS: 347 15:01:11 -135.572617 0.000000 BFGS: 348 15:01:11 -135.572617 0.000000 BFGS: 349 15:01:11 -135.572617 0.000000 BFGS: 350 15:01:12 -135.572617 0.000000 BFGS: 351 15:01:12 -135.572617 0.000000 BFGS: 352 15:01:12 -135.572617 0.000000 BFGS: 353 15:01:12 -135.572617 0.000000 BFGS: 354 15:01:13 -135.572617 0.000000 BFGS: 355 15:01:13 -135.572617 0.000000 BFGS: 356 15:01:13 -135.572617 0.000000 BFGS: 357 15:01:14 -135.572617 0.000000 BFGS: 358 15:01:14 -135.572617 0.000000 BFGS: 359 15:01:14 -135.572617 0.000000 BFGS: 360 15:01:15 -135.572617 0.000000 BFGS: 361 15:01:15 -135.572617 0.000000 BFGS: 362 15:01:15 -135.572617 0.000000 BFGS: 363 15:01:16 -135.572617 0.000000 BFGS: 364 15:01:16 -135.572617 0.000000 BFGS: 365 15:01:16 -135.572617 0.000000 BFGS: 366 15:01:16 -135.572617 0.000000 BFGS: 367 15:01:17 -135.572617 0.000000 BFGS: 368 15:01:17 -135.572617 0.000000 BFGS: 369 15:01:17 -135.572617 0.000000 BFGS: 370 15:01:18 -135.572617 0.000000 BFGS: 371 15:01:18 -135.572617 0.000000 BFGS: 372 15:01:19 -135.572617 0.000000 BFGS: 373 15:01:19 -135.572617 0.000000 BFGS: 374 15:01:19 -135.572617 0.000000 BFGS: 375 15:01:19 -135.572617 0.000000 BFGS: 376 15:01:20 -135.572617 0.000000 BFGS: 377 15:01:20 -135.572617 0.000000 BFGS: 378 15:01:20 -135.572617 0.000000 BFGS: 379 15:01:21 -135.572617 0.000000 BFGS: 380 15:01:21 -135.572617 0.000000 BFGS: 381 15:01:21 -135.572617 0.000000 BFGS: 382 15:01:22 -135.572617 0.000000 BFGS: 383 15:01:22 -135.572617 0.000000 BFGS: 384 15:01:22 -135.572617 0.000000 BFGS: 385 15:01:23 -135.572617 0.000000 BFGS: 386 15:01:23 -135.572617 0.000000 BFGS: 387 15:01:23 -135.572617 0.000000 BFGS: 388 15:01:23 -135.572617 0.000000 BFGS: 389 15:01:24 -135.572617 0.000000 BFGS: 390 15:01:24 -135.572617 0.000000 BFGS: 391 15:01:25 -135.572617 0.000000 BFGS: 392 15:01:25 -135.572617 0.000000 BFGS: 393 15:01:25 -135.572617 0.000000 BFGS: 394 15:01:26 -135.572617 0.000000 BFGS: 395 15:01:26 -135.572617 0.000000 BFGS: 396 15:01:26 -135.572617 0.000000 BFGS: 397 15:01:27 -135.572617 0.000000 BFGS: 398 15:01:27 -135.572617 0.000000 BFGS: 399 15:01:27 -135.572617 0.000000 BFGS: 400 15:01:28 -135.572617 0.000000 BFGS: 401 15:01:28 -135.572617 0.000000 BFGS: 402 15:01:28 -135.572617 0.000000 BFGS: 403 15:01:29 -135.572617 0.000000 BFGS: 404 15:01:29 -135.572617 0.000000 BFGS: 405 15:01:29 -135.572617 0.000000 BFGS: 406 15:01:30 -135.572617 0.000000 BFGS: 407 15:01:30 -135.572617 0.000000 BFGS: 408 15:01:30 -135.572617 0.000000 BFGS: 409 15:01:31 -135.572617 0.000000 BFGS: 410 15:01:31 -135.572617 0.000000 BFGS: 411 15:01:31 -135.572617 0.000000 BFGS: 412 15:01:32 -135.572617 0.000000 BFGS: 413 15:01:32 -135.572617 0.000000 BFGS: 414 15:01:32 -135.572617 0.000000 BFGS: 415 15:01:32 -135.572617 0.000000 BFGS: 416 15:01:33 -135.572617 0.000000 BFGS: 417 15:01:33 -135.572617 0.000000 BFGS: 418 15:01:33 -135.572617 0.000000 BFGS: 419 15:01:34 -135.572617 0.000000 BFGS: 420 15:01:34 -135.572617 0.000000 BFGS: 421 15:01:34 -135.572617 0.000000 BFGS: 422 15:01:35 -135.572617 0.000000 BFGS: 423 15:01:35 -135.572617 0.000000 BFGS: 424 15:01:35 -135.572617 0.000000 BFGS: 425 15:01:35 -135.572617 0.000000 BFGS: 426 15:01:36 -135.572617 0.000000 BFGS: 427 15:01:36 -135.572617 0.000000 BFGS: 428 15:01:36 -135.572617 0.000000 BFGS: 429 15:01:37 -135.572617 0.000000 BFGS: 430 15:01:37 -135.572617 0.000000 BFGS: 431 15:01:37 -135.572617 0.000000 BFGS: 432 15:01:37 -135.572617 0.000000 BFGS: 433 15:01:38 -135.572617 0.000000 BFGS: 434 15:01:38 -135.572617 0.000000 BFGS: 435 15:01:38 -135.572617 0.000000 BFGS: 436 15:01:39 -135.572617 0.000000 BFGS: 437 15:01:39 -135.572617 0.000000 BFGS: 438 15:01:39 -135.572617 0.000000 BFGS: 439 15:01:40 -135.572617 0.000000 BFGS: 440 15:01:40 -135.572617 0.000000 BFGS: 441 15:01:40 -135.572617 0.000000 BFGS: 442 15:01:41 -135.572617 0.000000 BFGS: 443 15:01:41 -135.572617 0.000000 BFGS: 444 15:01:41 -135.572617 0.000000 BFGS: 445 15:01:42 -135.572617 0.000000 BFGS: 446 15:01:42 -135.572617 0.000000 BFGS: 447 15:01:42 -135.572617 0.000000 BFGS: 448 15:01:43 -135.572617 0.000000 BFGS: 449 15:01:43 -135.572617 0.000000 BFGS: 450 15:01:43 -135.572617 0.000000 BFGS: 451 15:01:44 -135.572617 0.000000 BFGS: 452 15:01:44 -135.572617 0.000000 BFGS: 453 15:01:45 -135.572617 0.000000 BFGS: 454 15:01:45 -135.572617 0.000000 BFGS: 455 15:01:45 -135.572617 0.000000 BFGS: 456 15:01:45 -135.572617 0.000000 BFGS: 457 15:01:46 -135.572617 0.000000 BFGS: 458 15:01:46 -135.572617 0.000000 BFGS: 459 15:01:46 -135.572617 0.000000 BFGS: 460 15:01:47 -135.572617 0.000000 BFGS: 461 15:01:47 -135.572617 0.000000 BFGS: 462 15:01:48 -135.572617 0.000000 BFGS: 463 15:01:48 -135.572617 0.000000 BFGS: 464 15:01:48 -135.572617 0.000000 BFGS: 465 15:01:49 -135.572617 0.000000 BFGS: 466 15:01:49 -135.572617 0.000000 BFGS: 467 15:01:49 -135.572617 0.000000 BFGS: 468 15:01:50 -135.572617 0.000000 BFGS: 469 15:01:50 -135.572617 0.000000 BFGS: 470 15:01:50 -135.572617 0.000000 BFGS: 471 15:01:51 -135.572617 0.000000 BFGS: 472 15:01:51 -135.572617 0.000000 BFGS: 473 15:01:51 -135.572617 0.000000 BFGS: 474 15:01:52 -135.572617 0.000000 BFGS: 475 15:01:52 -135.572617 0.000000 BFGS: 476 15:01:52 -135.572617 0.000000 BFGS: 477 15:01:52 -135.572617 0.000000 BFGS: 478 15:01:53 -135.572617 0.000000 BFGS: 479 15:01:53 -135.572617 0.000000 BFGS: 480 15:01:54 -135.572617 0.000000 Minimization converged after 480 steps. Maximum force component: 5.627391440395407e-09 eV/Angstrom Maximum stress component: 3.9798011379387244e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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 = [[0.29487323 0.14044184 0.82771589] [0.70512677 0.64044184 0.17228411] [0.91154465 0.25313728 0.15202158] [0.08845535 0.75313728 0.84797842] [0.97691512 0.98221592 0.02831811] [0.02308488 0.48221592 0.97168189] [0.17609977 0.89256124 0.20754951] [0.82390023 0.39256124 0.79245049] [0.20304615 0.61099901 0.32461384] [0.79695385 0.11099901 0.67538616] [0.52566043 0.90120798 0.47755146] [0.47433957 0.40120798 0.52244854] [0.41155157 0.00661126 0.3420151 ] [0.58844843 0.50661126 0.6579849 ] [0.52220555 0.10789008 0.02370753] [0.47779445 0.60789008 0.97629247] [0.65917742 0.99938085 0.90746571] [0.34082258 0.49938085 0.09253429] [0.84313084 0.75354042 0.40691312] [0.15686916 0.25354042 0.59308688] [0.97621635 0.64613171 0.52378123] [0.02378365 0.14613171 0.47621877] [0.32325304 0.86133011 0.70942639] [0.67674696 0.36133011 0.29057361] [0.2409152 0.00249828 0.75222781] [0.7590848 0.50249828 0.24777219] [0.89573188 0.82520798 0.50313636] [0.10426812 0.32520798 0.49686364] [0.60382414 0.92892761 0.00411981] [0.39617586 0.42892761 0.99588019] [0.5066681 0.07944528 0.39624716] [0.4933319 0.57944528 0.60375284] [0.25796001 0.75164307 0.24951904] [0.74203999 0.25164307 0.75048096] [0.00844253 0.17030547 0.10167186] [0.99155747 0.67030547 0.89832814]] cellpar = Cell([[8.559152297445872, -6.630936061562725e-20, -0.0010920420099431634], [-2.812253555213517e-20, 4.0072601467553906, 2.9618122165089893e-18], [0.10691168002299334, 6.152351461491492e-18, 8.569822001118542]]) forces = [[ 4.32959971e-10 -3.28634261e-10 5.33777075e-10] [-4.32959971e-10 -3.28634261e-10 -5.33777075e-10] [ 1.41422636e-09 -9.99863092e-10 -1.11909892e-09] [-1.41422636e-09 -9.99863092e-10 1.11909892e-09] [ 1.37737665e-09 2.09962693e-09 1.28753459e-09] [-1.37737665e-09 2.09962693e-09 -1.28753459e-09] [ 2.32419614e-09 -1.34890293e-09 9.56694319e-10] [-2.32419614e-09 -1.34890293e-09 -9.56694319e-10] [-7.44711248e-10 -9.18937477e-10 9.75681355e-10] [ 7.44711248e-10 -9.18937477e-10 -9.75681355e-10] [-6.71812573e-10 -3.53297316e-10 -3.13165042e-10] [ 6.71812573e-10 -3.53297316e-10 3.13165042e-10] [-1.40722620e-09 -6.26978662e-10 5.67721605e-10] [ 1.40722620e-09 -6.26978662e-10 -5.67721605e-10] [ 2.08029455e-09 -9.60407543e-10 -1.57861903e-09] [-2.08029455e-09 -9.60407543e-10 1.57861903e-09] [ 7.78276328e-10 1.34842107e-09 -3.28772328e-09] [-7.78276328e-10 1.34842107e-09 3.28772328e-09] [ 5.20515432e-10 -1.23389115e-11 -3.96999755e-10] [-5.20515432e-10 -1.23389115e-11 3.96999755e-10] [-6.77135226e-10 2.85846672e-10 -9.70079034e-11] [ 6.77135226e-10 2.85846672e-10 9.70079034e-11] [-1.48136670e-10 3.01733664e-10 4.81773228e-10] [ 1.48136670e-10 3.01733664e-10 -4.81773228e-10] [ 1.41046547e-09 3.45840066e-10 -1.81479834e-09] [-1.41046547e-09 3.45840066e-10 1.81479834e-09] [ 7.35069138e-10 -5.96792115e-10 -2.15369799e-10] [-7.35069138e-10 -5.96792115e-10 2.15369799e-10] [-4.74831316e-09 -7.49494297e-10 5.20331628e-09] [ 4.74831316e-09 -7.49494297e-10 -5.20331628e-09] [ 2.90026926e-09 1.40058561e-09 1.20781591e-10] [-2.90026926e-09 1.40058561e-09 -1.20781591e-10] [-7.37302182e-10 2.93970042e-09 -2.50206622e-09] [ 7.37302182e-10 2.93970042e-09 2.50206622e-09] [-2.07166304e-09 -1.82610439e-09 -5.62739144e-09] [ 2.07166304e-09 -1.82610439e-09 5.62739144e-09]] stress = [1.74725384e-11 3.97980114e-11 2.35290362e-12 8.83707129e-27 1.95348809e-11 6.22437693e-32] energy per atom = -3.7296918274087227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0