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 15:02:54 -135.283093 0.587613 BFGS: 1 15:02:55 -135.333377 0.297909 BFGS: 2 15:02:55 -135.364685 0.187848 BFGS: 3 15:02:56 -135.370348 0.151705 BFGS: 4 15:02:56 -135.375302 0.121828 BFGS: 5 15:02:56 -135.381483 0.160203 BFGS: 6 15:02:57 -135.390875 0.178059 BFGS: 7 15:02:57 -135.398718 0.162952 BFGS: 8 15:02:58 -135.404517 0.174441 BFGS: 9 15:02:58 -135.409033 0.149781 BFGS: 10 15:02:59 -135.415396 0.119570 BFGS: 11 15:02:59 -135.425508 0.189717 BFGS: 12 15:03:00 -135.436264 0.232612 BFGS: 13 15:03:00 -135.444616 0.212644 BFGS: 14 15:03:01 -135.450861 0.126210 BFGS: 15 15:03:01 -135.455453 0.133503 BFGS: 16 15:03:02 -135.459730 0.145991 BFGS: 17 15:03:02 -135.464457 0.178634 BFGS: 18 15:03:03 -135.469901 0.180884 BFGS: 19 15:03:04 -135.475732 0.132591 BFGS: 20 15:03:04 -135.480368 0.115147 BFGS: 21 15:03:05 -135.483372 0.131216 BFGS: 22 15:03:06 -135.485697 0.119748 BFGS: 23 15:03:07 -135.488893 0.104943 BFGS: 24 15:03:08 -135.493574 0.122157 BFGS: 25 15:03:08 -135.498412 0.109077 BFGS: 26 15:03:09 -135.501627 0.085992 BFGS: 27 15:03:10 -135.503637 0.081924 BFGS: 28 15:03:11 -135.506126 0.113563 BFGS: 29 15:03:11 -135.509948 0.131900 BFGS: 30 15:03:12 -135.514344 0.113553 BFGS: 31 15:03:13 -135.517743 0.121501 BFGS: 32 15:03:14 -135.519979 0.107216 BFGS: 33 15:03:14 -135.522436 0.098839 BFGS: 34 15:03:15 -135.526299 0.149106 BFGS: 35 15:03:16 -135.531216 0.155722 BFGS: 36 15:03:16 -135.535267 0.100953 BFGS: 37 15:03:17 -135.537412 0.068440 BFGS: 38 15:03:18 -135.538856 0.062656 BFGS: 39 15:03:18 -135.540505 0.085052 BFGS: 40 15:03:19 -135.542324 0.085139 BFGS: 41 15:03:20 -135.544290 0.093915 BFGS: 42 15:03:20 -135.546274 0.083184 BFGS: 43 15:03:21 -135.548212 0.101995 BFGS: 44 15:03:22 -135.550019 0.095024 BFGS: 45 15:03:23 -135.551728 0.072533 BFGS: 46 15:03:23 -135.553396 0.079437 BFGS: 47 15:03:24 -135.554828 0.063625 BFGS: 48 15:03:25 -135.555684 0.047344 BFGS: 49 15:03:26 -135.556091 0.035044 BFGS: 50 15:03:27 -135.556410 0.032541 BFGS: 51 15:03:28 -135.556924 0.044213 BFGS: 52 15:03:29 -135.557782 0.057789 BFGS: 53 15:03:30 -135.558930 0.064213 BFGS: 54 15:03:31 -135.559974 0.049904 BFGS: 55 15:03:32 -135.560588 0.034783 BFGS: 56 15:03:33 -135.560897 0.024800 BFGS: 57 15:03:34 -135.561144 0.026119 BFGS: 58 15:03:35 -135.561426 0.032740 BFGS: 59 15:03:36 -135.561771 0.035111 BFGS: 60 15:03:37 -135.562163 0.035010 BFGS: 61 15:03:38 -135.562525 0.043641 BFGS: 62 15:03:39 -135.562831 0.040306 BFGS: 63 15:03:39 -135.563153 0.029934 BFGS: 64 15:03:40 -135.563598 0.044435 BFGS: 65 15:03:41 -135.564126 0.046701 BFGS: 66 15:03:42 -135.564506 0.029314 BFGS: 67 15:03:43 -135.564655 0.018791 BFGS: 68 15:03:44 -135.564728 0.017036 BFGS: 69 15:03:45 -135.564841 0.026021 BFGS: 70 15:03:46 -135.565067 0.034489 BFGS: 71 15:03:47 -135.565402 0.033907 BFGS: 72 15:03:48 -135.565704 0.024903 BFGS: 73 15:03:48 -135.565863 0.020380 BFGS: 74 15:03:49 -135.565939 0.017499 BFGS: 75 15:03:50 -135.566016 0.015054 BFGS: 76 15:03:51 -135.566120 0.017121 BFGS: 77 15:03:52 -135.566210 0.015213 BFGS: 78 15:03:53 -135.566260 0.018502 BFGS: 79 15:03:54 -135.566294 0.019113 BFGS: 80 15:03:55 -135.566348 0.018198 BFGS: 81 15:03:55 -135.566455 0.021335 BFGS: 82 15:03:56 -135.566626 0.024708 BFGS: 83 15:03:57 -135.566803 0.017784 BFGS: 84 15:03:58 -135.566914 0.012165 BFGS: 85 15:03:59 -135.566969 0.011674 BFGS: 86 15:04:00 -135.567011 0.011443 BFGS: 87 15:04:01 -135.567067 0.012994 BFGS: 88 15:04:02 -135.567139 0.017257 BFGS: 89 15:04:03 -135.567225 0.018564 BFGS: 90 15:04:03 -135.567315 0.023904 BFGS: 91 15:04:04 -135.567405 0.024986 BFGS: 92 15:04:05 -135.567501 0.022787 BFGS: 93 15:04:06 -135.567614 0.021020 BFGS: 94 15:04:07 -135.567731 0.019584 BFGS: 95 15:04:08 -135.567815 0.012534 BFGS: 96 15:04:08 -135.567854 0.009422 BFGS: 97 15:04:09 -135.567875 0.009349 BFGS: 98 15:04:10 -135.567903 0.010414 BFGS: 99 15:04:11 -135.567963 0.017189 BFGS: 100 15:04:11 -135.568090 0.026054 BFGS: 101 15:04:12 -135.568324 0.034235 BFGS: 102 15:04:13 -135.568640 0.034706 BFGS: 103 15:04:14 -135.568912 0.024174 BFGS: 104 15:04:15 -135.569050 0.013682 BFGS: 105 15:04:16 -135.569109 0.011885 BFGS: 106 15:04:16 -135.569154 0.014046 BFGS: 107 15:04:17 -135.569221 0.017789 BFGS: 108 15:04:18 -135.569345 0.025821 BFGS: 109 15:04:19 -135.569589 0.036358 BFGS: 110 15:04:20 -135.569975 0.038989 BFGS: 111 15:04:21 -135.570378 0.029741 BFGS: 112 15:04:22 -135.570715 0.014706 BFGS: 113 15:04:23 -135.570808 0.009317 BFGS: 114 15:04:23 -135.570855 0.010895 BFGS: 115 15:04:24 -135.570902 0.011606 BFGS: 116 15:04:25 -135.571015 0.012758 BFGS: 117 15:04:26 -135.571202 0.018516 BFGS: 118 15:04:27 -135.571441 0.018808 BFGS: 119 15:04:28 -135.571584 0.010690 BFGS: 120 15:04:29 -135.571617 0.006946 BFGS: 121 15:04:29 -135.571625 0.006932 BFGS: 122 15:04:30 -135.571638 0.006883 BFGS: 123 15:04:31 -135.571676 0.008413 BFGS: 124 15:04:32 -135.571754 0.010698 BFGS: 125 15:04:33 -135.571873 0.011672 BFGS: 126 15:04:34 -135.571973 0.008107 BFGS: 127 15:04:35 -135.572017 0.006132 BFGS: 128 15:04:36 -135.572034 0.006338 BFGS: 129 15:04:37 -135.572054 0.006627 BFGS: 130 15:04:37 -135.572099 0.006830 BFGS: 131 15:04:38 -135.572179 0.008781 BFGS: 132 15:04:39 -135.572281 0.008581 BFGS: 133 15:04:40 -135.572346 0.005256 BFGS: 134 15:04:41 -135.572361 0.003372 BFGS: 135 15:04:42 -135.572364 0.003336 BFGS: 136 15:04:42 -135.572367 0.003210 BFGS: 137 15:04:43 -135.572376 0.003264 BFGS: 138 15:04:44 -135.572395 0.004388 BFGS: 139 15:04:45 -135.572426 0.004604 BFGS: 140 15:04:46 -135.572452 0.003138 BFGS: 141 15:04:47 -135.572464 0.003235 BFGS: 142 15:04:48 -135.572467 0.003138 BFGS: 143 15:04:49 -135.572469 0.003017 BFGS: 144 15:04:50 -135.572476 0.002767 BFGS: 145 15:04:51 -135.572488 0.002500 BFGS: 146 15:04:52 -135.572507 0.002867 BFGS: 147 15:04:53 -135.572525 0.003081 BFGS: 148 15:04:54 -135.572533 0.002652 BFGS: 149 15:04:55 -135.572534 0.002217 BFGS: 150 15:04:56 -135.572535 0.001945 BFGS: 151 15:04:57 -135.572537 0.001610 BFGS: 152 15:04:58 -135.572541 0.001849 BFGS: 153 15:04:59 -135.572549 0.002024 BFGS: 154 15:05:00 -135.572556 0.001586 BFGS: 155 15:05:00 -135.572560 0.001282 BFGS: 156 15:05:01 -135.572561 0.001046 BFGS: 157 15:05:02 -135.572561 0.001103 BFGS: 158 15:05:03 -135.572563 0.001174 BFGS: 159 15:05:04 -135.572566 0.001209 BFGS: 160 15:05:05 -135.572571 0.001207 BFGS: 161 15:05:06 -135.572577 0.001381 BFGS: 162 15:05:07 -135.572580 0.001019 BFGS: 163 15:05:08 -135.572580 0.001140 BFGS: 164 15:05:08 -135.572580 0.001148 BFGS: 165 15:05:09 -135.572581 0.001101 BFGS: 166 15:05:10 -135.572581 0.000957 BFGS: 167 15:05:11 -135.572583 0.000924 BFGS: 168 15:05:12 -135.572587 0.001005 BFGS: 169 15:05:13 -135.572590 0.000712 BFGS: 170 15:05:14 -135.572591 0.000644 BFGS: 171 15:05:14 -135.572591 0.000584 BFGS: 172 15:05:15 -135.572591 0.000524 BFGS: 173 15:05:16 -135.572592 0.000555 BFGS: 174 15:05:17 -135.572592 0.000636 BFGS: 175 15:05:18 -135.572593 0.000683 BFGS: 176 15:05:19 -135.572594 0.000528 BFGS: 177 15:05:20 -135.572594 0.000412 BFGS: 178 15:05:20 -135.572594 0.000411 BFGS: 179 15:05:21 -135.572594 0.000412 BFGS: 180 15:05:22 -135.572594 0.000414 BFGS: 181 15:05:23 -135.572595 0.000413 BFGS: 182 15:05:24 -135.572595 0.000439 BFGS: 183 15:05:25 -135.572596 0.000515 BFGS: 184 15:05:26 -135.572598 0.000508 BFGS: 185 15:05:27 -135.572599 0.000400 BFGS: 186 15:05:28 -135.572599 0.000399 BFGS: 187 15:05:29 -135.572599 0.000401 BFGS: 188 15:05:30 -135.572599 0.000402 BFGS: 189 15:05:31 -135.572599 0.000405 BFGS: 190 15:05:32 -135.572599 0.000409 BFGS: 191 15:05:32 -135.572599 0.000411 BFGS: 192 15:05:34 -135.572599 0.000410 BFGS: 193 15:05:34 -135.572599 0.000407 BFGS: 194 15:05:35 -135.572599 0.000405 BFGS: 195 15:05:36 -135.572599 0.000403 BFGS: 196 15:05:37 -135.572600 0.000400 BFGS: 197 15:05:38 -135.572600 0.000393 BFGS: 198 15:05:39 -135.572601 0.000379 BFGS: 199 15:05:40 -135.572602 0.000456 BFGS: 200 15:05:41 -135.572603 0.000603 BFGS: 201 15:05:42 -135.572603 0.000623 BFGS: 202 15:05:42 -135.572603 0.000576 BFGS: 203 15:05:43 -135.572603 0.000590 BFGS: 204 15:05:44 -135.572603 0.000632 BFGS: 205 15:05:45 -135.572604 0.000678 BFGS: 206 15:05:46 -135.572605 0.000702 BFGS: 207 15:05:47 -135.572607 0.000628 BFGS: 208 15:05:48 -135.572609 0.000525 BFGS: 209 15:05:49 -135.572610 0.000492 BFGS: 210 15:05:49 -135.572610 0.000466 BFGS: 211 15:05:50 -135.572610 0.000440 BFGS: 212 15:05:51 -135.572610 0.000382 BFGS: 213 15:05:52 -135.572611 0.000289 BFGS: 214 15:05:53 -135.572611 0.000263 BFGS: 215 15:05:54 -135.572612 0.000421 BFGS: 216 15:05:55 -135.572612 0.000456 BFGS: 217 15:05:55 -135.572613 0.000386 BFGS: 218 15:05:56 -135.572613 0.000336 BFGS: 219 15:05:57 -135.572613 0.000286 BFGS: 220 15:05:57 -135.572613 0.000283 BFGS: 221 15:05:58 -135.572613 0.000277 BFGS: 222 15:05:59 -135.572614 0.000347 BFGS: 223 15:06:00 -135.572614 0.000502 BFGS: 224 15:06:01 -135.572615 0.000467 BFGS: 225 15:06:01 -135.572615 0.000366 BFGS: 226 15:06:02 -135.572615 0.000313 BFGS: 227 15:06:03 -135.572615 0.000243 BFGS: 228 15:06:04 -135.572615 0.000162 BFGS: 229 15:06:04 -135.572615 0.000160 BFGS: 230 15:06:05 -135.572615 0.000178 BFGS: 231 15:06:06 -135.572616 0.000157 BFGS: 232 15:06:07 -135.572616 0.000100 BFGS: 233 15:06:07 -135.572616 0.000091 BFGS: 234 15:06:08 -135.572616 0.000096 BFGS: 235 15:06:09 -135.572616 0.000101 BFGS: 236 15:06:09 -135.572616 0.000124 BFGS: 237 15:06:10 -135.572616 0.000193 BFGS: 238 15:06:11 -135.572616 0.000183 BFGS: 239 15:06:11 -135.572616 0.000096 BFGS: 240 15:06:12 -135.572616 0.000061 BFGS: 241 15:06:13 -135.572616 0.000057 BFGS: 242 15:06:13 -135.572616 0.000056 BFGS: 243 15:06:14 -135.572616 0.000065 BFGS: 244 15:06:15 -135.572616 0.000089 BFGS: 245 15:06:15 -135.572617 0.000108 BFGS: 246 15:06:16 -135.572617 0.000090 BFGS: 247 15:06:16 -135.572617 0.000041 BFGS: 248 15:06:17 -135.572617 0.000019 BFGS: 249 15:06:18 -135.572617 0.000019 BFGS: 250 15:06:18 -135.572617 0.000019 BFGS: 251 15:06:19 -135.572617 0.000019 BFGS: 252 15:06:19 -135.572617 0.000020 BFGS: 253 15:06:20 -135.572617 0.000020 BFGS: 254 15:06:21 -135.572617 0.000020 BFGS: 255 15:06:21 -135.572617 0.000020 BFGS: 256 15:06:22 -135.572617 0.000020 BFGS: 257 15:06:23 -135.572617 0.000020 BFGS: 258 15:06:23 -135.572617 0.000020 BFGS: 259 15:06:24 -135.572617 0.000020 BFGS: 260 15:06:24 -135.572617 0.000020 BFGS: 261 15:06:25 -135.572617 0.000019 BFGS: 262 15:06:26 -135.572617 0.000017 BFGS: 263 15:06:26 -135.572617 0.000026 BFGS: 264 15:06:27 -135.572617 0.000036 BFGS: 265 15:06:27 -135.572617 0.000038 BFGS: 266 15:06:28 -135.572617 0.000036 BFGS: 267 15:06:29 -135.572617 0.000033 BFGS: 268 15:06:29 -135.572617 0.000030 BFGS: 269 15:06:30 -135.572617 0.000025 BFGS: 270 15:06:31 -135.572617 0.000017 BFGS: 271 15:06:31 -135.572617 0.000014 BFGS: 272 15:06:32 -135.572617 0.000009 BFGS: 273 15:06:33 -135.572617 0.000004 BFGS: 274 15:06:33 -135.572617 0.000001 BFGS: 275 15:06:34 -135.572617 0.000000 BFGS: 276 15:06:35 -135.572617 0.000000 BFGS: 277 15:06:35 -135.572617 0.000000 BFGS: 278 15:06:36 -135.572617 0.000001 BFGS: 279 15:06:37 -135.572617 0.000000 BFGS: 280 15:06:37 -135.572617 0.000000 BFGS: 281 15:06:38 -135.572617 0.000000 BFGS: 282 15:06:38 -135.572617 0.000000 BFGS: 283 15:06:39 -135.572617 0.000000 BFGS: 284 15:06:40 -135.572617 0.000000 BFGS: 285 15:06:40 -135.572617 0.000000 BFGS: 286 15:06:41 -135.572617 0.000000 BFGS: 287 15:06:42 -135.572617 0.000000 BFGS: 288 15:06:42 -135.572617 0.000000 BFGS: 289 15:06:43 -135.572617 0.000000 BFGS: 290 15:06:44 -135.572617 0.000000 BFGS: 291 15:06:44 -135.572617 0.000000 BFGS: 292 15:06:45 -135.572617 0.000000 BFGS: 293 15:06:46 -135.572617 0.000000 BFGS: 294 15:06:46 -135.572617 0.000000 BFGS: 295 15:06:47 -135.572617 0.000000 BFGS: 296 15:06:47 -135.572617 0.000000 BFGS: 297 15:06:48 -135.572617 0.000000 BFGS: 298 15:06:48 -135.572617 0.000000 BFGS: 299 15:06:49 -135.572617 0.000000 BFGS: 300 15:06:50 -135.572617 0.000000 BFGS: 301 15:06:50 -135.572617 0.000000 BFGS: 302 15:06:51 -135.572617 0.000000 BFGS: 303 15:06:51 -135.572617 0.000000 BFGS: 304 15:06:52 -135.572617 0.000000 BFGS: 305 15:06:53 -135.572617 0.000000 BFGS: 306 15:06:53 -135.572617 0.000000 BFGS: 307 15:06:54 -135.572617 0.000000 BFGS: 308 15:06:55 -135.572617 0.000000 BFGS: 309 15:06:56 -135.572617 0.000000 BFGS: 310 15:06:56 -135.572617 0.000000 BFGS: 311 15:06:57 -135.572617 0.000000 BFGS: 312 15:06:58 -135.572617 0.000000 BFGS: 313 15:06:58 -135.572617 0.000000 BFGS: 314 15:06:59 -135.572617 0.000000 BFGS: 315 15:07:00 -135.572617 0.000000 BFGS: 316 15:07:01 -135.572617 0.000000 BFGS: 317 15:07:01 -135.572617 0.000000 BFGS: 318 15:07:02 -135.572617 0.000000 BFGS: 319 15:07:03 -135.572617 0.000000 BFGS: 320 15:07:04 -135.572617 0.000000 BFGS: 321 15:07:04 -135.572617 0.000000 BFGS: 322 15:07:05 -135.572617 0.000000 BFGS: 323 15:07:05 -135.572617 0.000000 BFGS: 324 15:07:06 -135.572617 0.000000 BFGS: 325 15:07:07 -135.572617 0.000000 BFGS: 326 15:07:07 -135.572617 0.000000 BFGS: 327 15:07:08 -135.572617 0.000000 BFGS: 328 15:07:08 -135.572617 0.000000 BFGS: 329 15:07:09 -135.572617 0.000000 BFGS: 330 15:07:09 -135.572617 0.000000 BFGS: 331 15:07:10 -135.572617 0.000000 BFGS: 332 15:07:11 -135.572617 0.000000 BFGS: 333 15:07:11 -135.572617 0.000000 BFGS: 334 15:07:12 -135.572617 0.000000 BFGS: 335 15:07:13 -135.572617 0.000000 BFGS: 336 15:07:13 -135.572617 0.000000 BFGS: 337 15:07:14 -135.572617 0.000000 BFGS: 338 15:07:15 -135.572617 0.000000 BFGS: 339 15:07:15 -135.572617 0.000000 BFGS: 340 15:07:16 -135.572617 0.000000 BFGS: 341 15:07:17 -135.572617 0.000000 BFGS: 342 15:07:17 -135.572617 0.000000 BFGS: 343 15:07:18 -135.572617 0.000000 BFGS: 344 15:07:19 -135.572617 0.000000 BFGS: 345 15:07:19 -135.572617 0.000000 BFGS: 346 15:07:20 -135.572617 0.000000 BFGS: 347 15:07:21 -135.572617 0.000000 BFGS: 348 15:07:22 -135.572617 0.000000 BFGS: 349 15:07:22 -135.572617 0.000000 BFGS: 350 15:07:23 -135.572617 0.000000 BFGS: 351 15:07:23 -135.572617 0.000000 BFGS: 352 15:07:24 -135.572617 0.000000 BFGS: 353 15:07:25 -135.572617 0.000000 BFGS: 354 15:07:25 -135.572617 0.000000 BFGS: 355 15:07:26 -135.572617 0.000000 BFGS: 356 15:07:27 -135.572617 0.000000 BFGS: 357 15:07:27 -135.572617 0.000000 BFGS: 358 15:07:28 -135.572617 0.000000 BFGS: 359 15:07:28 -135.572617 0.000000 BFGS: 360 15:07:29 -135.572617 0.000000 BFGS: 361 15:07:30 -135.572617 0.000000 BFGS: 362 15:07:31 -135.572617 0.000000 BFGS: 363 15:07:31 -135.572617 0.000000 BFGS: 364 15:07:32 -135.572617 0.000000 BFGS: 365 15:07:32 -135.572617 0.000000 BFGS: 366 15:07:33 -135.572617 0.000000 BFGS: 367 15:07:34 -135.572617 0.000000 BFGS: 368 15:07:34 -135.572617 0.000000 BFGS: 369 15:07:35 -135.572617 0.000000 BFGS: 370 15:07:36 -135.572617 0.000000 BFGS: 371 15:07:36 -135.572617 0.000000 BFGS: 372 15:07:37 -135.572617 0.000000 BFGS: 373 15:07:37 -135.572617 0.000000 BFGS: 374 15:07:38 -135.572617 0.000000 BFGS: 375 15:07:39 -135.572617 0.000000 BFGS: 376 15:07:39 -135.572617 0.000000 BFGS: 377 15:07:40 -135.572617 0.000000 BFGS: 378 15:07:41 -135.572617 0.000000 BFGS: 379 15:07:41 -135.572617 0.000000 BFGS: 380 15:07:42 -135.572617 0.000000 BFGS: 381 15:07:42 -135.572617 0.000000 BFGS: 382 15:07:43 -135.572617 0.000000 BFGS: 383 15:07:44 -135.572617 0.000000 BFGS: 384 15:07:44 -135.572617 0.000000 BFGS: 385 15:07:45 -135.572617 0.000000 BFGS: 386 15:07:45 -135.572617 0.000000 BFGS: 387 15:07:46 -135.572617 0.000000 BFGS: 388 15:07:47 -135.572617 0.000000 BFGS: 389 15:07:47 -135.572617 0.000000 BFGS: 390 15:07:48 -135.572617 0.000000 BFGS: 391 15:07:49 -135.572617 0.000000 BFGS: 392 15:07:50 -135.572617 0.000000 BFGS: 393 15:07:50 -135.572617 0.000000 BFGS: 394 15:07:51 -135.572617 0.000000 BFGS: 395 15:07:52 -135.572617 0.000000 BFGS: 396 15:07:52 -135.572617 0.000000 BFGS: 397 15:07:53 -135.572617 0.000000 BFGS: 398 15:07:53 -135.572617 0.000000 BFGS: 399 15:07:54 -135.572617 0.000000 BFGS: 400 15:07:55 -135.572617 0.000000 BFGS: 401 15:07:55 -135.572617 0.000000 BFGS: 402 15:07:56 -135.572617 0.000000 BFGS: 403 15:07:57 -135.572617 0.000000 BFGS: 404 15:07:57 -135.572617 0.000000 BFGS: 405 15:07:58 -135.572617 0.000000 BFGS: 406 15:07:58 -135.572617 0.000000 BFGS: 407 15:07:59 -135.572617 0.000000 BFGS: 408 15:08:00 -135.572617 0.000000 BFGS: 409 15:08:00 -135.572617 0.000000 BFGS: 410 15:08:01 -135.572617 0.000000 BFGS: 411 15:08:02 -135.572617 0.000000 BFGS: 412 15:08:02 -135.572617 0.000000 BFGS: 413 15:08:03 -135.572617 0.000000 BFGS: 414 15:08:03 -135.572617 0.000000 BFGS: 415 15:08:04 -135.572617 0.000000 BFGS: 416 15:08:05 -135.572617 0.000000 BFGS: 417 15:08:05 -135.572617 0.000000 BFGS: 418 15:08:06 -135.572617 0.000000 BFGS: 419 15:08:07 -135.572617 0.000000 BFGS: 420 15:08:07 -135.572617 0.000000 BFGS: 421 15:08:08 -135.572617 0.000000 BFGS: 422 15:08:09 -135.572617 0.000000 BFGS: 423 15:08:09 -135.572617 0.000000 BFGS: 424 15:08:10 -135.572617 0.000000 BFGS: 425 15:08:11 -135.572617 0.000000 BFGS: 426 15:08:11 -135.572617 0.000000 BFGS: 427 15:08:12 -135.572617 0.000000 BFGS: 428 15:08:13 -135.572617 0.000000 BFGS: 429 15:08:13 -135.572617 0.000000 BFGS: 430 15:08:14 -135.572617 0.000000 BFGS: 431 15:08:14 -135.572617 0.000000 BFGS: 432 15:08:15 -135.572617 0.000000 BFGS: 433 15:08:16 -135.572617 0.000000 BFGS: 434 15:08:16 -135.572617 0.000000 BFGS: 435 15:08:17 -135.572617 0.000000 BFGS: 436 15:08:18 -135.572617 0.000000 BFGS: 437 15:08:18 -135.572617 0.000000 BFGS: 438 15:08:19 -135.572617 0.000000 BFGS: 439 15:08:19 -135.572617 0.000000 BFGS: 440 15:08:20 -135.572617 0.000000 BFGS: 441 15:08:21 -135.572617 0.000000 BFGS: 442 15:08:21 -135.572617 0.000000 BFGS: 443 15:08:22 -135.572617 0.000000 BFGS: 444 15:08:23 -135.572617 0.000000 BFGS: 445 15:08:23 -135.572617 0.000000 BFGS: 446 15:08:24 -135.572617 0.000000 BFGS: 447 15:08:25 -135.572617 0.000000 BFGS: 448 15:08:25 -135.572617 0.000000 BFGS: 449 15:08:26 -135.572617 0.000000 BFGS: 450 15:08:27 -135.572617 0.000000 BFGS: 451 15:08:27 -135.572617 0.000000 BFGS: 452 15:08:28 -135.572617 0.000000 BFGS: 453 15:08:29 -135.572617 0.000000 BFGS: 454 15:08:29 -135.572617 0.000000 BFGS: 455 15:08:30 -135.572617 0.000000 BFGS: 456 15:08:30 -135.572617 0.000000 BFGS: 457 15:08:31 -135.572617 0.000000 BFGS: 458 15:08:32 -135.572617 0.000000 BFGS: 459 15:08:33 -135.572617 0.000000 BFGS: 460 15:08:33 -135.572617 0.000000 BFGS: 461 15:08:34 -135.572617 0.000000 BFGS: 462 15:08:35 -135.572617 0.000000 BFGS: 463 15:08:35 -135.572617 0.000000 BFGS: 464 15:08:36 -135.572617 0.000000 BFGS: 465 15:08:37 -135.572617 0.000000 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