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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 17:53:44 -135.297088 1.044361 BFGS: 1 17:53:45 -135.500268 0.644567 BFGS: 2 17:53:45 -135.754595 0.428738 BFGS: 3 17:53:45 -135.817090 0.286997 BFGS: 4 17:53:45 -135.848447 0.344063 BFGS: 5 17:53:45 -135.869536 0.384499 BFGS: 6 17:53:45 -135.909151 0.435948 BFGS: 7 17:53:45 -135.954073 0.746512 BFGS: 8 17:53:45 -136.018740 0.773183 BFGS: 9 17:53:46 -136.099574 0.627283 BFGS: 10 17:53:46 -136.157380 0.295305 BFGS: 11 17:53:46 -136.193006 0.438308 BFGS: 12 17:53:47 -136.236820 0.533245 BFGS: 13 17:53:48 -136.274972 0.599379 BFGS: 14 17:53:48 -136.319393 0.612200 BFGS: 15 17:53:48 -136.360804 0.584932 BFGS: 16 17:53:49 -136.404806 0.528453 BFGS: 17 17:53:49 -136.442832 0.453287 BFGS: 18 17:53:50 -136.490264 0.380899 BFGS: 19 17:53:50 -136.534345 0.385346 BFGS: 20 17:53:50 -136.568964 0.400686 BFGS: 21 17:53:50 -136.609592 0.471560 BFGS: 22 17:53:50 -136.643471 0.509800 BFGS: 23 17:53:51 -136.685270 0.523648 BFGS: 24 17:53:51 -136.730340 0.518703 BFGS: 25 17:53:52 -136.767313 0.506747 BFGS: 26 17:53:52 -136.800757 0.505344 BFGS: 27 17:53:53 -136.837836 0.530344 BFGS: 28 17:53:53 -136.879896 0.542599 BFGS: 29 17:53:54 -136.920642 0.547991 BFGS: 30 17:53:54 -136.955661 0.543452 BFGS: 31 17:53:55 -136.987966 0.531267 BFGS: 32 17:53:55 -137.029098 0.526768 BFGS: 33 17:53:56 -137.065077 0.543772 BFGS: 34 17:53:56 -137.101379 0.549432 BFGS: 35 17:53:56 -137.148832 0.547165 BFGS: 36 17:53:57 -137.185927 0.536383 BFGS: 37 17:53:57 -137.232779 0.517511 BFGS: 38 17:53:58 -137.263966 0.497399 BFGS: 39 17:53:58 -137.299329 0.471585 BFGS: 40 17:53:58 -137.337776 0.444558 BFGS: 41 17:53:59 -137.368466 0.414059 BFGS: 42 17:53:59 -137.408506 0.380941 BFGS: 43 17:54:00 -137.442915 0.350277 BFGS: 44 17:54:00 -137.472128 0.335645 BFGS: 45 17:54:01 -137.506262 0.327329 BFGS: 46 17:54:02 -137.539468 0.328142 BFGS: 47 17:54:02 -137.571432 0.361578 BFGS: 48 17:54:03 -137.603299 0.388251 BFGS: 49 17:54:03 -137.634638 0.392636 BFGS: 50 17:54:04 -137.662814 0.349553 BFGS: 51 17:54:04 -137.688252 0.266945 BFGS: 52 17:54:05 -137.710928 0.287183 BFGS: 53 17:54:06 -137.729107 0.294128 BFGS: 54 17:54:07 -137.756314 0.300214 BFGS: 55 17:54:07 -137.788715 0.315908 BFGS: 56 17:54:08 -137.844248 0.387446 BFGS: 57 17:54:09 -137.873363 0.304386 BFGS: 58 17:54:09 -137.894132 0.300458 BFGS: 59 17:54:10 -137.914035 0.270959 BFGS: 60 17:54:10 -137.931833 0.214670 BFGS: 61 17:54:11 -137.949666 0.196622 BFGS: 62 17:54:11 -137.966675 0.202318 BFGS: 63 17:54:12 -137.981292 0.196572 BFGS: 64 17:54:12 -137.993871 0.189536 BFGS: 65 17:54:13 -138.008476 0.187742 BFGS: 66 17:54:14 -138.023470 0.200014 BFGS: 67 17:54:15 -138.043425 0.216588 BFGS: 68 17:54:16 -138.054119 0.234760 BFGS: 69 17:54:16 -138.065012 0.253831 BFGS: 70 17:54:17 -138.089390 0.266183 BFGS: 71 17:54:18 -138.102840 0.274000 BFGS: 72 17:54:18 -138.120943 0.249428 BFGS: 73 17:54:19 -138.135546 0.289396 BFGS: 74 17:54:20 -138.162647 0.225671 BFGS: 75 17:54:21 -138.171268 0.152569 BFGS: 76 17:54:21 -138.178190 0.165765 BFGS: 77 17:54:22 -138.186898 0.180706 BFGS: 78 17:54:23 -138.196939 0.182826 BFGS: 79 17:54:24 -138.208612 0.212858 BFGS: 80 17:54:24 -138.216639 0.244672 BFGS: 81 17:54:25 -138.240773 0.244555 BFGS: 82 17:54:26 -138.249715 0.218678 BFGS: 83 17:54:27 -138.263028 0.164193 BFGS: 84 17:54:27 -138.278174 0.187082 BFGS: 85 17:54:28 -138.286769 0.213588 BFGS: 86 17:54:28 -138.298920 0.272255 BFGS: 87 17:54:29 -138.320242 0.289992 BFGS: 88 17:54:29 -138.335141 0.279563 BFGS: 89 17:54:30 -138.349178 0.245905 BFGS: 90 17:54:31 -138.363639 0.185001 BFGS: 91 17:54:31 -138.378891 0.122483 BFGS: 92 17:54:32 -138.384351 0.128199 BFGS: 93 17:54:32 -138.389692 0.152817 BFGS: 94 17:54:33 -138.394543 0.160429 BFGS: 95 17:54:34 -138.405168 0.165846 BFGS: 96 17:54:35 -138.413792 0.199781 BFGS: 97 17:54:36 -138.422205 0.161967 BFGS: 98 17:54:36 -138.436130 0.136839 BFGS: 99 17:54:37 -138.446075 0.123530 BFGS: 100 17:54:38 -138.457017 0.149691 BFGS: 101 17:54:38 -138.463618 0.131741 BFGS: 102 17:54:39 -138.473273 0.136199 BFGS: 103 17:54:40 -138.483657 0.144675 BFGS: 104 17:54:40 -138.498961 0.137672 BFGS: 105 17:54:41 -138.510598 0.123943 BFGS: 106 17:54:42 -138.517349 0.121158 BFGS: 107 17:54:43 -138.531894 0.120633 BFGS: 108 17:54:43 -138.538161 0.109403 BFGS: 109 17:54:44 -138.549012 0.106622 BFGS: 110 17:54:45 -138.555054 0.102438 BFGS: 111 17:54:45 -138.555101 0.114621 BFGS: 112 17:54:46 -138.552187 0.126406 BFGS: 113 17:54:47 -138.552197 0.121447 BFGS: 114 17:54:48 -138.555566 0.103141 BFGS: 115 17:54:49 -138.556195 0.082930 BFGS: 116 17:54:50 -138.555399 0.070185 BFGS: 117 17:54:50 -138.561420 0.078111 BFGS: 118 17:54:51 -138.566385 0.107812 BFGS: 119 17:54:52 -138.571470 0.132392 BFGS: 120 17:54:53 -138.577262 0.131677 BFGS: 121 17:54:54 -138.582218 0.140649 BFGS: 122 17:54:55 -138.576946 0.105572 BFGS: 123 17:54:55 -138.576709 0.092330 BFGS: 124 17:54:56 -138.579801 0.099383 BFGS: 125 17:54:57 -138.582155 0.101638 BFGS: 126 17:54:58 -138.588384 0.095514 BFGS: 127 17:54:59 -138.595087 0.088198 BFGS: 128 17:54:59 -138.602569 0.087045 BFGS: 129 17:55:00 -138.606089 0.085338 BFGS: 130 17:55:01 -138.609359 0.107073 BFGS: 131 17:55:01 -138.616861 0.107288 BFGS: 132 17:55:02 -138.624820 0.103743 BFGS: 133 17:55:03 -138.636230 0.097052 BFGS: 134 17:55:03 -138.645668 0.070578 BFGS: 135 17:55:04 -138.647133 0.062670 BFGS: 136 17:55:05 -138.650053 0.047565 BFGS: 137 17:55:06 -138.651381 0.072801 BFGS: 138 17:55:07 -138.647364 0.082893 BFGS: 139 17:55:07 -138.646491 0.091955 BFGS: 140 17:55:07 -138.645276 0.094000 BFGS: 141 17:55:08 -138.653229 0.080144 BFGS: 142 17:55:09 -138.658623 0.077037 BFGS: 143 17:55:10 -138.661295 0.067971 BFGS: 144 17:55:11 -138.664356 0.047708 BFGS: 145 17:55:12 -138.666326 0.045431 BFGS: 146 17:55:13 -138.669202 0.051351 BFGS: 147 17:55:13 -138.671442 0.077269 BFGS: 148 17:55:14 -138.676018 0.091352 BFGS: 149 17:55:15 -138.680547 0.089419 BFGS: 150 17:55:15 -138.684222 0.076749 BFGS: 151 17:55:16 -138.686043 0.101018 BFGS: 152 17:55:16 -138.685073 0.096767 BFGS: 153 17:55:17 -138.686462 0.084096 BFGS: 154 17:55:17 -138.688023 0.067938 BFGS: 155 17:55:18 -138.688706 0.053387 BFGS: 156 17:55:18 -138.689792 0.060904 BFGS: 157 17:55:18 -138.689485 0.081333 BFGS: 158 17:55:19 -138.691685 0.104086 BFGS: 159 17:55:19 -138.697635 0.132380 BFGS: 160 17:55:20 -138.702320 0.137509 BFGS: 161 17:55:21 -138.703817 0.129832 BFGS: 162 17:55:22 -138.713970 0.111981 BFGS: 163 17:55:22 -138.716166 0.098677 BFGS: 164 17:55:23 -138.718868 0.078292 BFGS: 165 17:55:24 -138.721687 0.076985 BFGS: 166 17:55:25 -138.722882 0.073575 BFGS: 167 17:55:26 -138.724924 0.067997 BFGS: 168 17:55:27 -138.721262 0.060993 BFGS: 169 17:55:27 -138.725521 0.065687 BFGS: 170 17:55:28 -138.725666 0.067251 BFGS: 171 17:55:29 -138.722957 0.059892 BFGS: 172 17:55:29 -138.727312 0.052278 BFGS: 173 17:55:30 -138.728650 0.058388 BFGS: 174 17:55:30 -138.730475 0.056619 BFGS: 175 17:55:31 -138.731764 0.061491 BFGS: 176 17:55:31 -138.733183 0.077656 BFGS: 177 17:55:32 -138.733544 0.067422 BFGS: 178 17:55:33 -138.732138 0.038780 BFGS: 179 17:55:33 -138.736147 0.026948 BFGS: 180 17:55:34 -138.736879 0.021915 BFGS: 181 17:55:35 -138.737055 0.017271 BFGS: 182 17:55:35 -138.737286 0.024706 BFGS: 183 17:55:36 -138.737446 0.025931 BFGS: 184 17:55:37 -138.737112 0.028741 BFGS: 185 17:55:37 -138.741604 0.036820 BFGS: 186 17:55:38 -138.744453 0.047648 BFGS: 187 17:55:38 -138.745035 0.046365 BFGS: 188 17:55:39 -138.744658 0.029991 BFGS: 189 17:55:39 -138.744997 0.023446 BFGS: 190 17:55:40 -138.745186 0.016206 BFGS: 191 17:55:40 -138.745297 0.012459 BFGS: 192 17:55:41 -138.745353 0.012891 BFGS: 193 17:55:42 -138.745414 0.014497 BFGS: 194 17:55:43 -138.745505 0.015534 BFGS: 195 17:55:44 -138.744584 0.020497 BFGS: 196 17:55:45 -138.744811 0.026328 BFGS: 197 17:55:45 -138.745020 0.020770 BFGS: 198 17:55:46 -138.745155 0.010342 BFGS: 199 17:55:47 -138.745202 0.010610 BFGS: 200 17:55:48 -138.745222 0.010441 BFGS: 201 17:55:48 -138.745259 0.010752 BFGS: 202 17:55:49 -138.745316 0.013057 BFGS: 203 17:55:50 -138.741002 0.020215 BFGS: 204 17:55:51 -138.741167 0.030162 BFGS: 205 17:55:52 -138.741349 0.020823 BFGS: 206 17:55:52 -138.740759 0.010444 BFGS: 207 17:55:53 -138.740798 0.010622 BFGS: 208 17:55:53 -138.740845 0.010956 BFGS: 209 17:55:54 -138.738596 0.011036 BFGS: 210 17:55:55 -138.738624 0.016248 BFGS: 211 17:55:55 -138.738696 0.015444 BFGS: 212 17:55:56 -138.739432 0.012555 BFGS: 213 17:55:56 -138.741788 0.012841 BFGS: 214 17:55:57 -138.738377 0.014125 BFGS: 215 17:55:58 -138.738526 0.009954 BFGS: 216 17:55:58 -138.738598 0.009455 BFGS: 217 17:55:59 -138.738630 0.009445 BFGS: 218 17:56:00 -138.738666 0.009182 BFGS: 219 17:56:01 -138.738698 0.012736 BFGS: 220 17:56:02 -138.738761 0.013861 BFGS: 221 17:56:03 -138.739055 0.025526 BFGS: 222 17:56:04 -138.738867 0.021536 BFGS: 223 17:56:05 -138.735332 0.010592 BFGS: 224 17:56:06 -138.735380 0.009591 BFGS: 225 17:56:07 -138.735402 0.009275 BFGS: 226 17:56:07 -138.735456 0.008301 BFGS: 227 17:56:08 -138.735526 0.010670 BFGS: 228 17:56:09 -138.735675 0.015408 BFGS: 229 17:56:09 -138.735447 0.028654 BFGS: 230 17:56:10 -138.735643 0.026749 BFGS: 231 17:56:11 -138.735725 0.016024 BFGS: 232 17:56:11 -138.735762 0.010337 BFGS: 233 17:56:12 -138.735770 0.010338 BFGS: 234 17:56:13 -138.735810 0.012681 BFGS: 235 17:56:13 -138.735865 0.018029 BFGS: 236 17:56:14 -138.737261 0.024012 BFGS: 237 17:56:16 -138.738305 0.028147 BFGS: 238 17:56:16 -138.741358 0.021072 BFGS: 239 17:56:17 -138.746114 0.013812 BFGS: 240 17:56:18 -138.741332 0.012231 BFGS: 241 17:56:18 -138.740763 0.007989 BFGS: 242 17:56:19 -138.740786 0.006506 BFGS: 243 17:56:20 -138.742378 0.008283 BFGS: 244 17:56:21 -138.742404 0.008509 BFGS: 245 17:56:22 -138.742449 0.009039 BFGS: 246 17:56:23 -138.741937 0.012764 BFGS: 247 17:56:24 -138.743380 0.014383 BFGS: 248 17:56:25 -138.744795 0.011126 BFGS: 249 17:56:26 -138.744898 0.007651 BFGS: 250 17:56:27 -138.744932 0.003872 BFGS: 251 17:56:28 -138.744936 0.003317 BFGS: 252 17:56:28 -138.744931 0.003480 BFGS: 253 17:56:29 -138.744936 0.002775 BFGS: 254 17:56:30 -138.744939 0.003646 BFGS: 255 17:56:31 -138.744942 0.003468 BFGS: 256 17:56:31 -138.744946 0.004427 BFGS: 257 17:56:33 -138.744960 0.003776 BFGS: 258 17:56:33 -138.742216 0.003910 BFGS: 259 17:56:34 -138.742238 0.003411 BFGS: 260 17:56:35 -138.742246 0.002168 BFGS: 261 17:56:36 -138.742250 0.001758 BFGS: 262 17:56:37 -138.742253 0.002820 BFGS: 263 17:56:38 -138.742256 0.001667 BFGS: 264 17:56:38 -138.742255 0.003630 BFGS: 265 17:56:39 -138.743385 0.002549 BFGS: 266 17:56:40 -138.743366 0.004581 BFGS: 267 17:56:41 -138.743388 0.002508 BFGS: 268 17:56:41 -138.743390 0.002425 BFGS: 269 17:56:42 -138.743393 0.002392 BFGS: 270 17:56:43 -138.743402 0.001524 BFGS: 271 17:56:44 -138.743405 0.002861 BFGS: 272 17:56:45 -138.743407 0.002441 BFGS: 273 17:56:46 -138.743408 0.001402 BFGS: 274 17:56:47 -138.743408 0.002109 BFGS: 275 17:56:48 -138.743409 0.001392 BFGS: 276 17:56:49 -138.743410 0.002373 BFGS: 277 17:56:50 -138.743410 0.002169 BFGS: 278 17:56:51 -138.743410 0.001359 BFGS: 279 17:56:51 -138.743410 0.002069 BFGS: 280 17:56:52 -138.743410 0.001395 BFGS: 281 17:56:53 -138.743410 0.001917 BFGS: 282 17:56:54 -138.743410 0.001882 BFGS: 283 17:56:54 -138.743401 0.002255 BFGS: 284 17:56:55 -138.743408 0.002138 BFGS: 285 17:56:55 -138.743408 0.002426 BFGS: 286 17:56:56 -138.743410 0.002093 BFGS: 287 17:56:57 -138.743411 0.001376 BFGS: 288 17:56:58 -138.743410 0.002040 BFGS: 289 17:56:58 -138.743411 0.001882 BFGS: 290 17:56:59 -138.743400 0.002287 BFGS: 291 17:57:00 -138.743408 0.002114 BFGS: 292 17:57:01 -138.743408 0.002429 BFGS: 293 17:57:02 -138.743410 0.002082 BFGS: 294 17:57:02 -138.743411 0.001846 BFGS: 295 17:57:03 -138.743411 0.002072 BFGS: 296 17:57:04 -138.743411 0.001320 BFGS: 297 17:57:04 -138.743411 0.001902 BFGS: 298 17:57:05 -138.743411 0.001297 BFGS: 299 17:57:06 -138.743411 0.001819 BFGS: 300 17:57:07 -138.743412 0.002051 BFGS: 301 17:57:07 -138.743412 0.002038 BFGS: 302 17:57:08 -138.743412 0.002066 BFGS: 303 17:57:09 -138.743412 0.001212 BFGS: 304 17:57:10 -138.743412 0.001204 BFGS: 305 17:57:11 -138.743412 0.002059 BFGS: 306 17:57:11 -138.743412 0.002070 BFGS: 307 17:57:12 -138.743412 0.001206 BFGS: 308 17:57:13 -138.743412 0.001202 BFGS: 309 17:57:14 -138.743412 0.002090 BFGS: 310 17:57:15 -138.743412 0.002067 BFGS: 311 17:57:16 -138.743411 0.001355 BFGS: 312 17:57:16 -138.743412 0.001249 BFGS: 313 17:57:17 -138.743412 0.002132 BFGS: 314 17:57:17 -138.743412 0.002066 BFGS: 315 17:57:18 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-138.743408 0.002348 BFGS: 8729 19:06:57 -138.743011 0.019025 BFGS: 8730 19:06:57 -138.743407 0.003152 BFGS: 8731 19:06:57 -138.742273 0.001992 BFGS: 8732 19:06:57 -138.743409 0.002106 BFGS: 8733 19:06:57 -138.742870 0.022528 BFGS: 8734 19:06:57 -138.743406 0.003242 BFGS: 8735 19:06:57 -138.742270 0.002577 BFGS: 8736 19:06:58 -138.743408 0.002361 BFGS: 8737 19:06:58 -138.743024 0.019076 BFGS: 8738 19:06:58 -138.743407 0.003133 BFGS: 8739 19:06:58 -138.742273 0.001989 BFGS: 8740 19:06:58 -138.743409 0.002120 BFGS: 8741 19:06:58 -138.742973 0.021440 BFGS: 8742 19:06:58 -138.743406 0.003094 BFGS: 8743 19:06:58 -138.742272 0.002607 BFGS: 8744 19:06:58 -138.743407 0.002580 BFGS: 8745 19:06:58 -138.743039 0.017590 BFGS: 8746 19:06:59 -138.743407 0.003134 BFGS: 8747 19:06:59 -138.742273 0.001983 BFGS: 8748 19:06:59 -138.743409 0.002090 BFGS: 8749 19:06:59 -138.742910 0.021108 BFGS: 8750 19:06:59 -138.743407 0.003252 BFGS: 8751 19:06:59 -138.742269 0.002590 BFGS: 8752 19:06:59 -138.743408 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-138.743030 0.018382 BFGS: 8802 19:07:04 -138.743407 0.003154 BFGS: 8803 19:07:04 -138.742273 0.001994 BFGS: 8804 19:07:05 -138.743409 0.002096 BFGS: 8805 19:07:05 -138.742877 0.021904 BFGS: 8806 19:07:05 -138.743406 0.003269 BFGS: 8807 19:07:05 -138.742269 0.002599 BFGS: 8808 19:07:05 -138.743408 0.002337 BFGS: 8809 19:07:05 -138.743034 0.018296 BFGS: 8810 19:07:05 -138.743407 0.003151 BFGS: 8811 19:07:05 -138.742273 0.001992 BFGS: 8812 19:07:05 -138.743409 0.002097 BFGS: 8813 19:07:05 -138.742889 0.021704 BFGS: 8814 19:07:06 -138.743407 0.003262 BFGS: 8815 19:07:06 -138.742269 0.002596 BFGS: 8816 19:07:06 -138.743408 0.002339 BFGS: 8817 19:07:06 -138.743030 0.018420 BFGS: 8818 19:07:06 -138.743407 0.003154 BFGS: 8819 19:07:06 -138.742273 0.001993 BFGS: 8820 19:07:06 -138.743409 0.002099 BFGS: 8821 19:07:06 -138.742883 0.021866 BFGS: 8822 19:07:06 -138.743406 0.003265 BFGS: 8823 19:07:06 -138.742269 0.002597 BFGS: 8824 19:07:07 -138.743408 0.002339 BFGS: 8825 19:07:07 -138.743031 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9872 19:09:04 -138.743408 0.002336 BFGS: 9873 19:09:04 -138.742916 0.020519 BFGS: 9874 19:09:04 -138.743406 0.003200 BFGS: 9875 19:09:04 -138.742270 0.002495 BFGS: 9876 19:09:04 -138.743408 0.002334 BFGS: 9877 19:09:04 -138.742919 0.020414 BFGS: 9878 19:09:04 -138.743406 0.003198 BFGS: 9879 19:09:04 -138.742270 0.002494 BFGS: 9880 19:09:04 -138.743408 0.002334 BFGS: 9881 19:09:04 -138.742917 0.020432 BFGS: 9882 19:09:05 -138.743406 0.003198 BFGS: 9883 19:09:05 -138.742270 0.002494 BFGS: 9884 19:09:05 -138.743408 0.002333 BFGS: 9885 19:09:05 -138.742918 0.020387 BFGS: 9886 19:09:05 -138.743406 0.003197 BFGS: 9887 19:09:05 -138.742270 0.002492 BFGS: 9888 19:09:05 -138.743408 0.002333 BFGS: 9889 19:09:05 -138.742917 0.020392 BFGS: 9890 19:09:05 -138.743406 0.003197 BFGS: 9891 19:09:06 -138.742270 0.002492 BFGS: 9892 19:09:06 -138.743408 0.002333 BFGS: 9893 19:09:06 -138.742917 0.020370 BFGS: 9894 19:09:06 -138.743406 0.003196 BFGS: 9895 19:09:06 -138.742273 0.001942 BFGS: 9896 19:09:06 -138.743409 0.002085 BFGS: 9897 19:09:06 -138.742898 0.021146 BFGS: 9898 19:09:06 -138.743406 0.003221 BFGS: 9899 19:09:06 -138.742270 0.002491 BFGS: 9900 19:09:06 -138.743408 0.002331 BFGS: 9901 19:09:07 -138.742948 0.019923 BFGS: 9902 19:09:07 -138.743406 0.003179 BFGS: 9903 19:09:07 -138.742273 0.001933 BFGS: 9904 19:09:07 -138.743409 0.002091 BFGS: 9905 19:09:07 -138.742952 0.020273 BFGS: 9906 19:09:07 -138.743406 0.003189 BFGS: 9907 19:09:07 -138.742270 0.002472 BFGS: 9908 19:09:07 -138.743408 0.002344 BFGS: 9909 19:09:07 -138.742911 0.020956 BFGS: 9910 19:09:08 -138.743406 0.003201 BFGS: 9911 19:09:08 -138.742270 0.002491 BFGS: 9912 19:09:08 -138.743408 0.002339 BFGS: 9913 19:09:08 -138.742921 0.020553 BFGS: 9914 19:09:08 -138.743406 0.003197 BFGS: 9915 19:09:08 -138.742270 0.002492 BFGS: 9916 19:09:08 -138.743408 0.002337 BFGS: 9917 19:09:08 -138.742914 0.020611 BFGS: 9918 19:09:08 -138.743406 0.003202 BFGS: 9919 19:09:08 -138.742270 0.002495 BFGS: 9920 19:09:09 -138.743408 0.002335 BFGS: 9921 19:09:09 -138.742918 0.020457 BFGS: 9922 19:09:09 -138.743406 0.003199 BFGS: 9923 19:09:09 -138.742270 0.002494 BFGS: 9924 19:09:09 -138.743408 0.002335 BFGS: 9925 19:09:09 -138.742915 0.020494 BFGS: 9926 19:09:09 -138.743406 0.003200 BFGS: 9927 19:09:09 -138.742270 0.002494 BFGS: 9928 19:09:09 -138.743408 0.002334 BFGS: 9929 19:09:10 -138.742917 0.020429 BFGS: 9930 19:09:10 -138.743406 0.003198 BFGS: 9931 19:09:10 -138.742270 0.002493 BFGS: 9932 19:09:10 -138.743408 0.002334 BFGS: 9933 19:09:10 -138.742915 0.020443 BFGS: 9934 19:09:10 -138.743406 0.003199 BFGS: 9935 19:09:10 -138.742270 0.002492 BFGS: 9936 19:09:10 -138.743408 0.002333 BFGS: 9937 19:09:10 -138.742916 0.020411 BFGS: 9938 19:09:11 -138.743406 0.003198 BFGS: 9939 19:09:11 -138.742273 0.001942 BFGS: 9940 19:09:11 -138.743409 0.002086 BFGS: 9941 19:09:11 -138.742902 0.021090 BFGS: 9942 19:09:11 -138.743406 0.003218 BFGS: 9943 19:09:11 -138.742270 0.002488 BFGS: 9944 19:09:11 -138.743408 0.002333 BFGS: 9945 19:09:11 -138.742943 0.020065 BFGS: 9946 19:09:11 -138.743406 0.003182 BFGS: 9947 19:09:11 -138.742273 0.001933 BFGS: 9948 19:09:12 -138.743409 0.002091 BFGS: 9949 19:09:12 -138.742951 0.020337 BFGS: 9950 19:09:12 -138.743406 0.003188 BFGS: 9951 19:09:12 -138.742270 0.002470 BFGS: 9952 19:09:12 -138.743408 0.002345 BFGS: 9953 19:09:12 -138.742908 0.021066 BFGS: 9954 19:09:12 -138.743406 0.003202 BFGS: 9955 19:09:12 -138.742270 0.002490 BFGS: 9956 19:09:12 -138.743408 0.002340 BFGS: 9957 19:09:13 -138.742921 0.020588 BFGS: 9958 19:09:13 -138.743406 0.003197 BFGS: 9959 19:09:13 -138.742273 0.001941 BFGS: 9960 19:09:13 -138.743409 0.002090 BFGS: 9961 19:09:13 -138.742917 0.021042 BFGS: 9962 19:09:13 -138.743406 0.003211 BFGS: 9963 19:09:13 -138.742270 0.002484 BFGS: 9964 19:09:13 -138.743408 0.002341 BFGS: 9965 19:09:13 -138.742932 0.020531 BFGS: 9966 19:09:13 -138.743406 0.003190 BFGS: 9967 19:09:14 -138.742273 0.001936 BFGS: 9968 19:09:14 -138.743409 0.002095 BFGS: 9969 19:09:14 -138.742942 0.020752 BFGS: 9970 19:09:14 -138.743406 0.003192 BFGS: 9971 19:09:14 -138.742270 0.002470 BFGS: 9972 19:09:14 -138.743408 0.002354 BFGS: 9973 19:09:14 -138.742908 0.021301 BFGS: 9974 19:09:14 -138.743406 0.003201 BFGS: 9975 19:09:14 -138.742270 0.002489 BFGS: 9976 19:09:15 -138.743408 0.002346 BFGS: 9977 19:09:15 -138.742921 0.020741 BFGS: 9978 19:09:15 -138.743406 0.003198 BFGS: 9979 19:09:15 -138.742270 0.002493 BFGS: 9980 19:09:15 -138.743408 0.002342 BFGS: 9981 19:09:15 -138.742912 0.020773 BFGS: 9982 19:09:15 -138.743406 0.003205 BFGS: 9983 19:09:15 -138.742270 0.002499 BFGS: 9984 19:09:15 -138.743408 0.002338 BFGS: 9985 19:09:16 -138.742918 0.020560 BFGS: 9986 19:09:16 -138.743406 0.003202 BFGS: 9987 19:09:16 -138.742270 0.002498 BFGS: 9988 19:09:16 -138.743408 0.002337 BFGS: 9989 19:09:16 -138.742914 0.020599 BFGS: 9990 19:09:16 -138.743406 0.003204 BFGS: 9991 19:09:16 -138.742270 0.002499 BFGS: 9992 19:09:16 -138.743408 0.002336 BFGS: 9993 19:09:16 -138.742916 0.020512 BFGS: 9994 19:09:16 -138.743406 0.003202 BFGS: 9995 19:09:17 -138.742270 0.002498 BFGS: 9996 19:09:17 -138.743408 0.002335 BFGS: 9997 19:09:17 -138.742914 0.020529 BFGS: 9998 19:09:17 -138.743406 0.003202 BFGS: 9999 19:09:17 -138.742270 0.002497 BFGS: 10000 19:09:17 -138.743408 0.002335 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0022304494713278515 eV/Angstrom Maximum stress component: 2.2723728695429622e-05 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 = [[0.29144584 0.06039149 0.90367036] [0.70855416 0.56039149 0.09632964] [0.95846467 0.29702826 0.2196413 ] [0.04153533 0.79702826 0.7803587 ] [0.93453441 0.03763079 0.02674863] [0.06546559 0.53763079 0.97325137] [0.16355701 0.87877517 0.18214176] [0.83644299 0.37877517 0.81785824] [0.19601398 0.69691244 0.40283746] [0.80398602 0.19691244 0.59716254] [0.57720725 0.89954222 0.49679841] [0.42279275 0.39954222 0.50320159] [0.45488001 0.94810859 0.28989181] [0.54511999 0.44810859 0.71010819] [0.57383636 0.06022329 0.03324739] [0.42616364 0.56022329 0.96675261] [0.67706588 0.88633648 0.83368758] [0.32293412 0.38633648 0.16631242] [0.83824695 0.85203197 0.33219448] [0.16175305 0.35203197 0.66780552] [0.9223172 0.67355985 0.53564944] [0.0776828 0.17355985 0.46435056] [0.34274983 0.88943109 0.68097054] [0.65725017 0.38943109 0.31902946] [0.245678 0.00136551 0.76796365] [0.754322 0.50136551 0.23203635] [0.90146775 0.88921196 0.46264387] [0.09853225 0.38921196 0.53735613] [0.60144633 0.84718232 0.95896037] [0.39855367 0.34718232 0.04103963] [0.52661983 0.06318052 0.39753742] [0.47338017 0.56318052 0.60246258] [0.2513959 0.74757036 0.26821568] [0.7486041 0.24757036 0.73178432] [0.02381162 0.18499308 0.10314488] [0.97618838 0.68499308 0.89685512]] cellpar = Cell([[7.130275179776634, -2.285491090852174e-18, 0.017533940045136805], [-2.2141876129238748e-18, 4.0024057563614015, -2.4379118462035062e-17], [0.10923399735251756, -6.066204049418021e-17, 6.8030065251619485]]) forces = [[-4.92305355e-06 -1.75734778e-07 2.07770445e-06] [ 4.92305355e-06 -1.75734778e-07 -2.07770445e-06] [ 6.77127723e-06 3.70593690e-06 -2.82174901e-06] [-6.77127723e-06 3.70593690e-06 2.82174901e-06] [ 3.33943478e-04 -6.20365715e-04 6.46089579e-04] [-3.33943478e-04 -6.20365715e-04 -6.46089579e-04] [ 3.42278419e-04 6.27817460e-04 6.23759053e-04] [-3.42278419e-04 6.27817460e-04 -6.23759053e-04] [ 2.23044947e-03 -1.27724879e-03 -1.55997447e-04] [-2.23044947e-03 -1.27724879e-03 1.55997447e-04] [-1.11694039e-05 2.41126816e-06 3.24813502e-06] [ 1.11694039e-05 2.41126816e-06 -3.24813502e-06] [-1.56462293e-05 -3.51338325e-06 6.81704976e-06] [ 1.56462293e-05 -3.51338325e-06 -6.81704976e-06] [-4.09879833e-06 -8.09635530e-06 1.51294659e-05] [ 4.09879833e-06 -8.09635530e-06 -1.51294659e-05] [-5.84718648e-06 1.83056856e-05 -9.74177440e-06] [ 5.84718648e-06 1.83056856e-05 9.74177440e-06] [-4.64805792e-06 4.78559049e-06 1.76622562e-05] [ 4.64805792e-06 4.78559049e-06 -1.76622562e-05] [ 3.42790466e-06 1.30909585e-05 -3.31439388e-06] [-3.42790466e-06 1.30909585e-05 3.31439388e-06] [-3.50470417e-06 -8.63729949e-08 1.92641699e-06] [ 3.50470417e-06 -8.63729949e-08 -1.92641699e-06] [-1.14035756e-05 1.70625323e-06 1.26669992e-06] [ 1.14035756e-05 1.70625323e-06 -1.26669992e-06] [-2.06037774e-03 1.03692886e-03 5.57224236e-04] [ 2.06037774e-03 1.03692886e-03 -5.57224236e-04] [-2.85242453e-06 -2.44488317e-06 1.08557838e-06] [ 2.85242453e-06 -2.44488317e-06 -1.08557838e-06] [-5.57432308e-07 -7.52840519e-06 1.60416207e-07] [ 5.57432308e-07 -7.52840519e-06 -1.60416207e-07] [-3.56452881e-04 2.32433722e-04 -3.29959846e-05] [ 3.56452881e-04 2.32433722e-04 3.29959846e-05] [ 1.63752791e-05 -2.17260916e-05 6.94611526e-06] [-1.63752791e-05 -2.17260916e-05 -6.94611526e-06]] stress = [-2.27237287e-05 -7.14398454e-06 -7.55702119e-06 1.26501768e-21 -6.14075791e-07 2.20396264e-22] energy per atom = -3.8182896893912406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0