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 16:42:48 -135.283093 0.5876 BFGS: 1 16:42:49 -135.333377 0.2979 BFGS: 2 16:42:50 -135.364685 0.1878 BFGS: 3 16:42:51 -135.370348 0.1517 BFGS: 4 16:42:52 -135.375302 0.1218 BFGS: 5 16:42:53 -135.381483 0.1602 BFGS: 6 16:42:54 -135.390875 0.1781 BFGS: 7 16:42:55 -135.398718 0.1630 BFGS: 8 16:42:56 -135.404517 0.1744 BFGS: 9 16:42:57 -135.409033 0.1498 BFGS: 10 16:42:58 -135.415396 0.1196 BFGS: 11 16:43:00 -135.425508 0.1897 BFGS: 12 16:43:01 -135.436264 0.2326 BFGS: 13 16:43:02 -135.444616 0.2126 BFGS: 14 16:43:03 -135.450861 0.1262 BFGS: 15 16:43:05 -135.455453 0.1335 BFGS: 16 16:43:06 -135.459730 0.1460 BFGS: 17 16:43:06 -135.464457 0.1786 BFGS: 18 16:43:08 -135.469901 0.1809 BFGS: 19 16:43:09 -135.475732 0.1326 BFGS: 20 16:43:11 -135.480368 0.1151 BFGS: 21 16:43:12 -135.483372 0.1312 BFGS: 22 16:43:13 -135.485697 0.1197 BFGS: 23 16:43:14 -135.488893 0.1049 BFGS: 24 16:43:15 -135.493574 0.1222 BFGS: 25 16:43:16 -135.498412 0.1091 BFGS: 26 16:43:18 -135.501627 0.0860 BFGS: 27 16:43:18 -135.503637 0.0819 BFGS: 28 16:43:19 -135.506126 0.1136 BFGS: 29 16:43:21 -135.509948 0.1319 BFGS: 30 16:43:21 -135.514344 0.1136 BFGS: 31 16:43:22 -135.517743 0.1215 BFGS: 32 16:43:23 -135.519979 0.1072 BFGS: 33 16:43:24 -135.522436 0.0988 BFGS: 34 16:43:25 -135.526299 0.1491 BFGS: 35 16:43:26 -135.531216 0.1557 BFGS: 36 16:43:27 -135.535267 0.1010 BFGS: 37 16:43:28 -135.537412 0.0684 BFGS: 38 16:43:29 -135.538856 0.0627 BFGS: 39 16:43:30 -135.540505 0.0851 BFGS: 40 16:43:31 -135.542324 0.0851 BFGS: 41 16:43:33 -135.544290 0.0939 BFGS: 42 16:43:34 -135.546274 0.0832 BFGS: 43 16:43:35 -135.548212 0.1020 BFGS: 44 16:43:36 -135.550019 0.0950 BFGS: 45 16:43:37 -135.551728 0.0725 BFGS: 46 16:43:38 -135.553396 0.0794 BFGS: 47 16:43:39 -135.554828 0.0636 BFGS: 48 16:43:40 -135.555684 0.0473 BFGS: 49 16:43:41 -135.556091 0.0350 BFGS: 50 16:43:42 -135.556410 0.0325 BFGS: 51 16:43:44 -135.556924 0.0442 BFGS: 52 16:43:45 -135.557782 0.0578 BFGS: 53 16:43:46 -135.558930 0.0642 BFGS: 54 16:43:47 -135.559974 0.0499 BFGS: 55 16:43:49 -135.560588 0.0348 BFGS: 56 16:43:50 -135.560897 0.0248 BFGS: 57 16:43:51 -135.561144 0.0261 BFGS: 58 16:43:52 -135.561426 0.0327 BFGS: 59 16:43:52 -135.561771 0.0351 BFGS: 60 16:43:54 -135.562163 0.0350 BFGS: 61 16:43:55 -135.562525 0.0436 BFGS: 62 16:43:56 -135.562831 0.0403 BFGS: 63 16:43:57 -135.563153 0.0299 BFGS: 64 16:43:58 -135.563598 0.0444 BFGS: 65 16:44:00 -135.564126 0.0467 BFGS: 66 16:44:01 -135.564506 0.0293 BFGS: 67 16:44:02 -135.564655 0.0188 BFGS: 68 16:44:02 -135.564728 0.0170 BFGS: 69 16:44:03 -135.564841 0.0260 BFGS: 70 16:44:04 -135.565067 0.0345 BFGS: 71 16:44:06 -135.565402 0.0339 BFGS: 72 16:44:07 -135.565704 0.0249 BFGS: 73 16:44:08 -135.565863 0.0204 BFGS: 74 16:44:10 -135.565939 0.0175 BFGS: 75 16:44:11 -135.566016 0.0151 BFGS: 76 16:44:12 -135.566120 0.0171 BFGS: 77 16:44:14 -135.566210 0.0152 BFGS: 78 16:44:16 -135.566260 0.0185 BFGS: 79 16:44:17 -135.566294 0.0191 BFGS: 80 16:44:18 -135.566348 0.0182 BFGS: 81 16:44:20 -135.566455 0.0213 BFGS: 82 16:44:21 -135.566626 0.0247 BFGS: 83 16:44:22 -135.566803 0.0178 BFGS: 84 16:44:23 -135.566914 0.0122 BFGS: 85 16:44:24 -135.566969 0.0117 BFGS: 86 16:44:25 -135.567011 0.0114 BFGS: 87 16:44:27 -135.567067 0.0130 BFGS: 88 16:44:29 -135.567139 0.0173 BFGS: 89 16:44:30 -135.567225 0.0186 BFGS: 90 16:44:31 -135.567315 0.0239 BFGS: 91 16:44:32 -135.567405 0.0250 BFGS: 92 16:44:33 -135.567501 0.0228 BFGS: 93 16:44:34 -135.567614 0.0210 BFGS: 94 16:44:35 -135.567731 0.0196 BFGS: 95 16:44:36 -135.567815 0.0125 BFGS: 96 16:44:37 -135.567854 0.0094 BFGS: 97 16:44:39 -135.567875 0.0093 BFGS: 98 16:44:40 -135.567903 0.0104 BFGS: 99 16:44:41 -135.567963 0.0172 BFGS: 100 16:44:42 -135.568090 0.0261 BFGS: 101 16:44:43 -135.568324 0.0342 BFGS: 102 16:44:44 -135.568640 0.0347 BFGS: 103 16:44:45 -135.568912 0.0242 BFGS: 104 16:44:47 -135.569050 0.0137 BFGS: 105 16:44:48 -135.569109 0.0119 BFGS: 106 16:44:49 -135.569154 0.0140 BFGS: 107 16:44:50 -135.569221 0.0178 BFGS: 108 16:44:51 -135.569345 0.0258 BFGS: 109 16:44:52 -135.569589 0.0364 BFGS: 110 16:44:53 -135.569975 0.0390 BFGS: 111 16:44:54 -135.570378 0.0297 BFGS: 112 16:44:55 -135.570715 0.0147 BFGS: 113 16:44:55 -135.570808 0.0093 BFGS: 114 16:44:56 -135.570855 0.0109 BFGS: 115 16:44:57 -135.570902 0.0116 BFGS: 116 16:44:58 -135.571015 0.0128 BFGS: 117 16:44:58 -135.571202 0.0185 BFGS: 118 16:44:59 -135.571441 0.0188 BFGS: 119 16:45:00 -135.571584 0.0107 BFGS: 120 16:45:00 -135.571617 0.0069 BFGS: 121 16:45:00 -135.571625 0.0069 BFGS: 122 16:45:01 -135.571638 0.0069 BFGS: 123 16:45:01 -135.571676 0.0084 BFGS: 124 16:45:02 -135.571754 0.0107 BFGS: 125 16:45:03 -135.571873 0.0117 BFGS: 126 16:45:03 -135.571973 0.0081 BFGS: 127 16:45:04 -135.572017 0.0061 BFGS: 128 16:45:04 -135.572034 0.0063 BFGS: 129 16:45:05 -135.572054 0.0066 BFGS: 130 16:45:06 -135.572099 0.0068 BFGS: 131 16:45:06 -135.572179 0.0088 BFGS: 132 16:45:07 -135.572281 0.0086 BFGS: 133 16:45:08 -135.572346 0.0053 BFGS: 134 16:45:09 -135.572361 0.0034 BFGS: 135 16:45:11 -135.572364 0.0033 BFGS: 136 16:45:12 -135.572367 0.0032 BFGS: 137 16:45:13 -135.572376 0.0033 BFGS: 138 16:45:13 -135.572395 0.0044 BFGS: 139 16:45:14 -135.572426 0.0046 BFGS: 140 16:45:15 -135.572452 0.0031 BFGS: 141 16:45:16 -135.572464 0.0032 BFGS: 142 16:45:16 -135.572467 0.0031 BFGS: 143 16:45:17 -135.572469 0.0030 BFGS: 144 16:45:17 -135.572476 0.0028 BFGS: 145 16:45:19 -135.572488 0.0025 BFGS: 146 16:45:20 -135.572507 0.0029 BFGS: 147 16:45:22 -135.572525 0.0031 BFGS: 148 16:45:23 -135.572533 0.0027 BFGS: 149 16:45:24 -135.572534 0.0022 BFGS: 150 16:45:25 -135.572535 0.0019 BFGS: 151 16:45:27 -135.572537 0.0016 BFGS: 152 16:45:28 -135.572541 0.0018 BFGS: 153 16:45:29 -135.572549 0.0020 BFGS: 154 16:45:31 -135.572556 0.0016 BFGS: 155 16:45:32 -135.572560 0.0013 BFGS: 156 16:45:33 -135.572561 0.0010 BFGS: 157 16:45:33 -135.572561 0.0011 BFGS: 158 16:45:34 -135.572563 0.0012 BFGS: 159 16:45:35 -135.572566 0.0012 BFGS: 160 16:45:36 -135.572571 0.0012 BFGS: 161 16:45:38 -135.572577 0.0014 BFGS: 162 16:45:39 -135.572580 0.0010 BFGS: 163 16:45:40 -135.572580 0.0011 BFGS: 164 16:45:41 -135.572580 0.0011 BFGS: 165 16:45:42 -135.572581 0.0011 BFGS: 166 16:45:43 -135.572581 0.0010 BFGS: 167 16:45:44 -135.572583 0.0009 BFGS: 168 16:45:45 -135.572587 0.0010 BFGS: 169 16:45:46 -135.572590 0.0007 BFGS: 170 16:45:47 -135.572591 0.0006 BFGS: 171 16:45:48 -135.572591 0.0006 BFGS: 172 16:45:48 -135.572591 0.0005 BFGS: 173 16:45:49 -135.572592 0.0006 BFGS: 174 16:45:50 -135.572592 0.0006 BFGS: 175 16:45:51 -135.572593 0.0007 BFGS: 176 16:45:52 -135.572594 0.0005 BFGS: 177 16:45:53 -135.572594 0.0004 BFGS: 178 16:45:54 -135.572594 0.0004 BFGS: 179 16:45:57 -135.572594 0.0004 BFGS: 180 16:45:58 -135.572594 0.0004 BFGS: 181 16:46:00 -135.572595 0.0004 BFGS: 182 16:46:00 -135.572595 0.0004 BFGS: 183 16:46:01 -135.572596 0.0005 BFGS: 184 16:46:02 -135.572598 0.0005 BFGS: 185 16:46:02 -135.572599 0.0004 BFGS: 186 16:46:03 -135.572599 0.0004 BFGS: 187 16:46:04 -135.572599 0.0004 BFGS: 188 16:46:05 -135.572599 0.0004 BFGS: 189 16:46:06 -135.572599 0.0004 BFGS: 190 16:46:07 -135.572599 0.0004 BFGS: 191 16:46:08 -135.572599 0.0004 BFGS: 192 16:46:08 -135.572599 0.0004 BFGS: 193 16:46:09 -135.572599 0.0004 BFGS: 194 16:46:10 -135.572599 0.0004 BFGS: 195 16:46:10 -135.572599 0.0004 BFGS: 196 16:46:11 -135.572600 0.0004 BFGS: 197 16:46:12 -135.572600 0.0004 BFGS: 198 16:46:12 -135.572601 0.0004 BFGS: 199 16:46:13 -135.572602 0.0005 BFGS: 200 16:46:14 -135.572603 0.0006 BFGS: 201 16:46:15 -135.572603 0.0006 BFGS: 202 16:46:16 -135.572603 0.0006 BFGS: 203 16:46:17 -135.572603 0.0006 BFGS: 204 16:46:17 -135.572603 0.0006 BFGS: 205 16:46:18 -135.572604 0.0007 BFGS: 206 16:46:19 -135.572605 0.0007 BFGS: 207 16:46:19 -135.572607 0.0006 BFGS: 208 16:46:20 -135.572609 0.0005 BFGS: 209 16:46:21 -135.572610 0.0005 BFGS: 210 16:46:22 -135.572610 0.0005 BFGS: 211 16:46:23 -135.572610 0.0004 BFGS: 212 16:46:24 -135.572610 0.0004 BFGS: 213 16:46:25 -135.572611 0.0003 BFGS: 214 16:46:25 -135.572611 0.0003 BFGS: 215 16:46:26 -135.572612 0.0004 BFGS: 216 16:46:27 -135.572612 0.0005 BFGS: 217 16:46:28 -135.572613 0.0004 BFGS: 218 16:46:28 -135.572613 0.0003 BFGS: 219 16:46:29 -135.572613 0.0003 BFGS: 220 16:46:31 -135.572613 0.0003 BFGS: 221 16:46:31 -135.572613 0.0003 BFGS: 222 16:46:32 -135.572614 0.0003 BFGS: 223 16:46:33 -135.572614 0.0005 BFGS: 224 16:46:33 -135.572615 0.0005 BFGS: 225 16:46:34 -135.572615 0.0004 BFGS: 226 16:46:35 -135.572615 0.0003 BFGS: 227 16:46:35 -135.572615 0.0002 BFGS: 228 16:46:36 -135.572615 0.0002 BFGS: 229 16:46:37 -135.572615 0.0002 BFGS: 230 16:46:38 -135.572615 0.0002 BFGS: 231 16:46:39 -135.572616 0.0002 BFGS: 232 16:46:40 -135.572616 0.0001 BFGS: 233 16:46:40 -135.572616 0.0001 BFGS: 234 16:46:41 -135.572616 0.0001 BFGS: 235 16:46:41 -135.572616 0.0001 BFGS: 236 16:46:42 -135.572616 0.0001 BFGS: 237 16:46:43 -135.572616 0.0002 BFGS: 238 16:46:43 -135.572616 0.0002 BFGS: 239 16:46:44 -135.572616 0.0001 BFGS: 240 16:46:46 -135.572616 0.0001 BFGS: 241 16:46:47 -135.572616 0.0001 BFGS: 242 16:46:48 -135.572616 0.0001 BFGS: 243 16:46:48 -135.572616 0.0001 BFGS: 244 16:46:49 -135.572616 0.0001 BFGS: 245 16:46:50 -135.572617 0.0001 BFGS: 246 16:46:50 -135.572617 0.0001 BFGS: 247 16:46:51 -135.572617 0.0000 BFGS: 248 16:46:52 -135.572617 0.0000 BFGS: 249 16:46:52 -135.572617 0.0000 BFGS: 250 16:46:53 -135.572617 0.0000 BFGS: 251 16:46:53 -135.572617 0.0000 BFGS: 252 16:46:54 -135.572617 0.0000 BFGS: 253 16:46:55 -135.572617 0.0000 BFGS: 254 16:46:55 -135.572617 0.0000 BFGS: 255 16:46:56 -135.572617 0.0000 BFGS: 256 16:46:56 -135.572617 0.0000 BFGS: 257 16:46:57 -135.572617 0.0000 BFGS: 258 16:46:58 -135.572617 0.0000 BFGS: 259 16:46:58 -135.572617 0.0000 BFGS: 260 16:46:59 -135.572617 0.0000 BFGS: 261 16:46:59 -135.572617 0.0000 BFGS: 262 16:47:00 -135.572617 0.0000 BFGS: 263 16:47:01 -135.572617 0.0000 BFGS: 264 16:47:01 -135.572617 0.0000 BFGS: 265 16:47:02 -135.572617 0.0000 BFGS: 266 16:47:03 -135.572617 0.0000 BFGS: 267 16:47:04 -135.572617 0.0000 BFGS: 268 16:47:05 -135.572617 0.0000 BFGS: 269 16:47:06 -135.572617 0.0000 BFGS: 270 16:47:07 -135.572617 0.0000 BFGS: 271 16:47:07 -135.572617 0.0000 BFGS: 272 16:47:08 -135.572617 0.0000 BFGS: 273 16:47:09 -135.572617 0.0000 BFGS: 274 16:47:10 -135.572617 0.0000 BFGS: 275 16:47:10 -135.572617 0.0000 BFGS: 276 16:47:11 -135.572617 0.0000 BFGS: 277 16:47:12 -135.572617 0.0000 BFGS: 278 16:47:13 -135.572617 0.0000 BFGS: 279 16:47:14 -135.572617 0.0000 BFGS: 280 16:47:15 -135.572617 0.0000 BFGS: 281 16:47:15 -135.572617 0.0000 BFGS: 282 16:47:16 -135.572617 0.0000 BFGS: 283 16:47:17 -135.572617 0.0000 BFGS: 284 16:47:18 -135.572617 0.0000 BFGS: 285 16:47:18 -135.572617 0.0000 BFGS: 286 16:47:19 -135.572617 0.0000 BFGS: 287 16:47:20 -135.572617 0.0000 BFGS: 288 16:47:21 -135.572617 0.0000 BFGS: 289 16:47:22 -135.572617 0.0000 BFGS: 290 16:47:22 -135.572617 0.0000 BFGS: 291 16:47:23 -135.572617 0.0000 BFGS: 292 16:47:24 -135.572617 0.0000 BFGS: 293 16:47:24 -135.572617 0.0000 BFGS: 294 16:47:25 -135.572617 0.0000 BFGS: 295 16:47:27 -135.572617 0.0000 BFGS: 296 16:47:27 -135.572617 0.0000 BFGS: 297 16:47:28 -135.572617 0.0000 BFGS: 298 16:47:28 -135.572617 0.0000 BFGS: 299 16:47:29 -135.572617 0.0000 BFGS: 300 16:47:29 -135.572617 0.0000 BFGS: 301 16:47:30 -135.572617 0.0000 BFGS: 302 16:47:31 -135.572617 0.0000 BFGS: 303 16:47:31 -135.572617 0.0000 BFGS: 304 16:47:33 -135.572617 0.0000 BFGS: 305 16:47:33 -135.572617 0.0000 BFGS: 306 16:47:34 -135.572617 0.0000 BFGS: 307 16:47:35 -135.572617 0.0000 BFGS: 308 16:47:35 -135.572617 0.0000 BFGS: 309 16:47:36 -135.572617 0.0000 BFGS: 310 16:47:37 -135.572617 0.0000 BFGS: 311 16:47:38 -135.572617 0.0000 BFGS: 312 16:47:38 -135.572617 0.0000 BFGS: 313 16:47:39 -135.572617 0.0000 BFGS: 314 16:47:40 -135.572617 0.0000 BFGS: 315 16:47:41 -135.572617 0.0000 BFGS: 316 16:47:42 -135.572617 0.0000 BFGS: 317 16:47:44 -135.572617 0.0000 BFGS: 318 16:47:44 -135.572617 0.0000 BFGS: 319 16:47:45 -135.572617 0.0000 BFGS: 320 16:47:45 -135.572617 0.0000 BFGS: 321 16:47:46 -135.572617 0.0000 BFGS: 322 16:47:48 -135.572617 0.0000 BFGS: 323 16:47:49 -135.572617 0.0000 BFGS: 324 16:47:49 -135.572617 0.0000 BFGS: 325 16:47:51 -135.572617 0.0000 BFGS: 326 16:47:51 -135.572617 0.0000 BFGS: 327 16:47:52 -135.572617 0.0000 BFGS: 328 16:47:53 -135.572617 0.0000 BFGS: 329 16:47:54 -135.572617 0.0000 BFGS: 330 16:47:54 -135.572617 0.0000 BFGS: 331 16:47:55 -135.572617 0.0000 BFGS: 332 16:47:56 -135.572617 0.0000 BFGS: 333 16:47:57 -135.572617 0.0000 BFGS: 334 16:47:58 -135.572617 0.0000 BFGS: 335 16:47:58 -135.572617 0.0000 BFGS: 336 16:47:59 -135.572617 0.0000 BFGS: 337 16:47:59 -135.572617 0.0000 BFGS: 338 16:48:00 -135.572617 0.0000 BFGS: 339 16:48:00 -135.572617 0.0000 BFGS: 340 16:48:01 -135.572617 0.0000 BFGS: 341 16:48:01 -135.572617 0.0000 BFGS: 342 16:48:02 -135.572617 0.0000 BFGS: 343 16:48:03 -135.572617 0.0000 BFGS: 344 16:48:03 -135.572617 0.0000 BFGS: 345 16:48:04 -135.572617 0.0000 BFGS: 346 16:48:05 -135.572617 0.0000 BFGS: 347 16:48:06 -135.572617 0.0000 BFGS: 348 16:48:06 -135.572617 0.0000 BFGS: 349 16:48:07 -135.572617 0.0000 BFGS: 350 16:48:08 -135.572617 0.0000 BFGS: 351 16:48:09 -135.572617 0.0000 BFGS: 352 16:48:09 -135.572617 0.0000 BFGS: 353 16:48:10 -135.572617 0.0000 BFGS: 354 16:48:11 -135.572617 0.0000 BFGS: 355 16:48:12 -135.572617 0.0000 BFGS: 356 16:48:13 -135.572617 0.0000 BFGS: 357 16:48:14 -135.572617 0.0000 BFGS: 358 16:48:15 -135.572617 0.0000 BFGS: 359 16:48:16 -135.572617 0.0000 BFGS: 360 16:48:16 -135.572617 0.0000 BFGS: 361 16:48:17 -135.572617 0.0000 BFGS: 362 16:48:17 -135.572617 0.0000 BFGS: 363 16:48:18 -135.572617 0.0000 BFGS: 364 16:48:19 -135.572617 0.0000 BFGS: 365 16:48:19 -135.572617 0.0000 BFGS: 366 16:48:20 -135.572617 0.0000 BFGS: 367 16:48:21 -135.572617 0.0000 BFGS: 368 16:48:22 -135.572617 0.0000 BFGS: 369 16:48:23 -135.572617 0.0000 BFGS: 370 16:48:24 -135.572617 0.0000 BFGS: 371 16:48:24 -135.572617 0.0000 BFGS: 372 16:48:25 -135.572617 0.0000 BFGS: 373 16:48:26 -135.572617 0.0000 BFGS: 374 16:48:27 -135.572617 0.0000 BFGS: 375 16:48:28 -135.572617 0.0000 BFGS: 376 16:48:28 -135.572617 0.0000 BFGS: 377 16:48:29 -135.572617 0.0000 BFGS: 378 16:48:29 -135.572617 0.0000 BFGS: 379 16:48:30 -135.572617 0.0000 BFGS: 380 16:48:31 -135.572617 0.0000 BFGS: 381 16:48:32 -135.572617 0.0000 BFGS: 382 16:48:33 -135.572617 0.0000 BFGS: 383 16:48:33 -135.572617 0.0000 BFGS: 384 16:48:34 -135.572617 0.0000 BFGS: 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0.0000 BFGS: 438 16:49:18 -135.572617 0.0000 BFGS: 439 16:49:19 -135.572617 0.0000 BFGS: 440 16:49:20 -135.572617 0.0000 BFGS: 441 16:49:21 -135.572617 0.0000 BFGS: 442 16:49:22 -135.572617 0.0000 BFGS: 443 16:49:23 -135.572617 0.0000 BFGS: 444 16:49:23 -135.572617 0.0000 BFGS: 445 16:49:24 -135.572617 0.0000 BFGS: 446 16:49:25 -135.572617 0.0000 BFGS: 447 16:49:25 -135.572617 0.0000 BFGS: 448 16:49:26 -135.572617 0.0000 BFGS: 449 16:49:27 -135.572617 0.0000 BFGS: 450 16:49:27 -135.572617 0.0000 BFGS: 451 16:49:28 -135.572617 0.0000 BFGS: 452 16:49:29 -135.572617 0.0000 BFGS: 453 16:49:29 -135.572617 0.0000 BFGS: 454 16:49:30 -135.572617 0.0000 BFGS: 455 16:49:31 -135.572617 0.0000 BFGS: 456 16:49:32 -135.572617 0.0000 BFGS: 457 16:49:33 -135.572617 0.0000 BFGS: 458 16:49:34 -135.572617 0.0000 BFGS: 459 16:49:34 -135.572617 0.0000 BFGS: 460 16:49:35 -135.572617 0.0000 BFGS: 461 16:49:36 -135.572617 0.0000 BFGS: 462 16:49:37 -135.572617 0.0000 BFGS: 463 16:49:38 -135.572617 0.0000 BFGS: 464 16:49:38 -135.572617 0.0000 BFGS: 465 16:49:39 -135.572617 0.0000 Minimization converged after 465 steps. Maximum force component: 5.176777263988304e-09 eV/Angstrom Maximum stress component: 7.635094353637616e-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 0.610999 0.32461384] [0.79695385 0.110999 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 0.86133012 0.70942639] [0.67674696 0.36133012 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([[8.559152300229501, 1.3097950025733719e-20, -0.0010920423418980735], [7.453818263238244e-21, 4.007260146648805, 4.588772378853395e-18], [0.10691167873327552, 9.476405841151631e-18, 8.56982199555812]]) forces = [[-4.76772333e-10 -9.74844937e-11 2.91208390e-11] [ 4.76772333e-10 -9.74844937e-11 -2.91208390e-11] [ 1.83578281e-09 -2.72092407e-10 -1.16811416e-09] [-1.83578281e-09 -2.72092407e-10 1.16811416e-09] [ 2.30964475e-10 2.59278787e-10 1.97089026e-10] [-2.30964475e-10 2.59278787e-10 -1.97089026e-10] [-1.35207609e-09 7.98385776e-10 -1.27975179e-09] [ 1.35207609e-09 7.98385776e-10 1.27975179e-09] [-3.43334320e-10 -2.22728830e-10 2.54875894e-10] [ 3.43334320e-10 -2.22728830e-10 -2.54875894e-10] [ 1.92260485e-10 6.98991119e-10 -5.64805756e-10] [-1.92260485e-10 6.98991119e-10 5.64805756e-10] [ 3.24681448e-09 8.54325905e-10 7.75117974e-10] [-3.24681448e-09 8.54325905e-10 -7.75117974e-10] [ 1.54726195e-10 -6.18767588e-10 2.16927930e-10] [-1.54726195e-10 -6.18767588e-10 -2.16927930e-10] [-1.80077166e-09 -1.30510642e-09 4.59486037e-09] [ 1.80077166e-09 -1.30510642e-09 -4.59486037e-09] [ 8.05441905e-10 4.03969697e-10 1.07704395e-09] [-8.05441905e-10 4.03969697e-10 -1.07704395e-09] [-2.79789848e-11 5.72313993e-10 -1.85301560e-10] [ 2.79789848e-11 5.72313993e-10 1.85301560e-10] [-6.21952654e-10 1.12799363e-10 7.05772637e-10] [ 6.21952654e-10 1.12799363e-10 -7.05772637e-10] [-9.42360315e-11 -6.10019161e-11 -7.60095221e-10] [ 9.42360315e-11 -6.10019161e-11 7.60095221e-10] [-1.51659854e-09 -8.41358440e-10 -6.02877669e-10] [ 1.51659854e-09 -8.41358440e-10 6.02877669e-10] [ 1.43009409e-09 2.07396821e-09 -5.17677726e-09] [-1.43009409e-09 2.07396821e-09 5.17677726e-09] [-4.28521442e-09 -1.82211204e-09 3.83301854e-10] [ 4.28521442e-09 -1.82211204e-09 -3.83301854e-10] [-3.02166092e-10 -5.70834014e-10 1.69011053e-09] [ 3.02166092e-10 -5.70834014e-10 -1.69011053e-09] [-1.19156613e-09 3.74584507e-11 2.76927303e-09] [ 1.19156613e-09 3.74584507e-11 -2.76927303e-09]] stress = [ 7.50568374e-11 6.40722566e-11 7.63509435e-11 5.48102102e-33 -3.50190687e-12 -1.13450058e-31] energy per atom = -3.7296918274331756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0