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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 14:59:17 -139.020319 2.336879 BFGS: 1 14:59:17 -139.573015 0.724182 BFGS: 2 14:59:17 -139.678767 0.402117 BFGS: 3 14:59:17 -139.728580 0.268869 BFGS: 4 14:59:17 -139.749907 0.243233 BFGS: 5 14:59:17 -139.767297 0.199298 BFGS: 6 14:59:17 -139.779867 0.209876 BFGS: 7 14:59:17 -139.802589 0.269272 BFGS: 8 14:59:17 -139.837555 0.376437 BFGS: 9 14:59:17 -139.876326 0.379753 BFGS: 10 14:59:18 -139.916091 0.378792 BFGS: 11 14:59:18 -139.954573 0.325265 BFGS: 12 14:59:18 -139.985325 0.254515 BFGS: 13 14:59:18 -140.015138 0.262778 BFGS: 14 14:59:18 -140.042963 0.259951 BFGS: 15 14:59:19 -140.067321 0.265807 BFGS: 16 14:59:20 -140.096354 0.311569 BFGS: 17 14:59:20 -140.132060 0.293459 BFGS: 18 14:59:20 -140.165064 0.266725 BFGS: 19 14:59:21 -140.200163 0.307714 BFGS: 20 14:59:22 -140.229159 0.357964 BFGS: 21 14:59:22 -140.264776 0.403278 BFGS: 22 14:59:23 -140.294985 0.429815 BFGS: 23 14:59:23 -140.332462 0.442940 BFGS: 24 14:59:24 -140.381385 0.445409 BFGS: 25 14:59:25 -140.420035 0.447881 BFGS: 26 14:59:25 -140.457891 0.445352 BFGS: 27 14:59:26 -140.495247 0.438686 BFGS: 28 14:59:27 -140.536281 0.428631 BFGS: 29 14:59:27 -140.582588 0.421336 BFGS: 30 14:59:28 -140.613169 0.410673 BFGS: 31 14:59:28 -140.651524 0.400926 BFGS: 32 14:59:29 -140.684825 0.402390 BFGS: 33 14:59:30 -140.717096 0.411606 BFGS: 34 14:59:30 -140.744483 0.412340 BFGS: 35 14:59:30 -140.781314 0.418263 BFGS: 36 14:59:31 -140.821684 0.416207 BFGS: 37 14:59:31 -140.849955 0.416854 BFGS: 38 14:59:32 -140.879046 0.414200 BFGS: 39 14:59:32 -140.909412 0.409295 BFGS: 40 14:59:33 -140.938866 0.404356 BFGS: 41 14:59:33 -140.983375 0.398459 BFGS: 42 14:59:34 -141.020405 0.392336 BFGS: 43 14:59:34 -141.051455 0.382477 BFGS: 44 14:59:35 -141.090031 0.376580 BFGS: 45 14:59:36 -141.119052 0.364979 BFGS: 46 14:59:36 -141.147561 0.354422 BFGS: 47 14:59:37 -141.183492 0.340786 BFGS: 48 14:59:38 -141.211469 0.328863 BFGS: 49 14:59:38 -141.236051 0.317622 BFGS: 50 14:59:39 -141.275535 0.303625 BFGS: 51 14:59:39 -141.318567 0.292320 BFGS: 52 14:59:40 -141.345488 0.284883 BFGS: 53 14:59:40 -141.377830 0.283511 BFGS: 54 14:59:41 -141.402210 0.283591 BFGS: 55 14:59:41 -141.434440 0.279562 BFGS: 56 14:59:42 -141.467954 0.280135 BFGS: 57 14:59:42 -141.499808 0.275395 BFGS: 58 14:59:43 -141.528539 0.276080 BFGS: 59 14:59:43 -141.550574 0.269855 BFGS: 60 14:59:44 -141.570039 0.266062 BFGS: 61 14:59:44 -141.601137 0.258484 BFGS: 62 14:59:45 -141.622402 0.254584 BFGS: 63 14:59:45 -141.641338 0.244850 BFGS: 64 14:59:46 -141.665181 0.238713 BFGS: 65 14:59:46 -141.687566 0.232402 BFGS: 66 14:59:47 -141.709401 0.222574 BFGS: 67 14:59:47 -141.731267 0.210783 BFGS: 68 14:59:48 -141.749218 0.203414 BFGS: 69 14:59:48 -141.771716 0.188931 BFGS: 70 14:59:49 -141.786047 0.182663 BFGS: 71 14:59:49 -141.800740 0.166357 BFGS: 72 14:59:50 -141.817718 0.163735 BFGS: 73 14:59:51 -141.829845 0.168572 BFGS: 74 14:59:51 -141.847927 0.171011 BFGS: 75 14:59:52 -141.854312 0.172182 BFGS: 76 14:59:52 -141.881029 0.172686 BFGS: 77 14:59:53 -141.891002 0.171814 BFGS: 78 14:59:53 -141.904508 0.173251 BFGS: 79 14:59:54 -141.917602 0.169444 BFGS: 80 14:59:55 -141.927189 0.166702 BFGS: 81 14:59:55 -141.942284 0.160133 BFGS: 82 14:59:56 -141.957072 0.153449 BFGS: 83 14:59:56 -141.969325 0.158215 BFGS: 84 14:59:57 -141.996695 0.162204 BFGS: 85 14:59:58 -142.006696 0.164445 BFGS: 86 14:59:58 -142.022407 0.166437 BFGS: 87 14:59:59 -142.043039 0.171740 BFGS: 88 15:00:00 -142.066693 0.182971 BFGS: 89 15:00:00 -142.110539 0.224968 BFGS: 90 15:00:01 -142.128630 0.229516 BFGS: 91 15:00:01 -142.138680 0.196330 BFGS: 92 15:00:02 -142.147265 0.160569 BFGS: 93 15:00:02 -142.148065 0.141136 BFGS: 94 15:00:03 -142.142036 0.142095 BFGS: 95 15:00:04 -142.148998 0.143703 BFGS: 96 15:00:04 -142.151791 0.152895 BFGS: 97 15:00:05 -142.180865 0.203039 BFGS: 98 15:00:06 -142.200848 0.216639 BFGS: 99 15:00:06 -142.213734 0.215099 BFGS: 100 15:00:07 -142.232463 0.203320 BFGS: 101 15:00:07 -142.254731 0.194086 BFGS: 102 15:00:08 -142.270966 0.185813 BFGS: 103 15:00:08 -142.278478 0.163343 BFGS: 104 15:00:09 -142.297900 0.191059 BFGS: 105 15:00:09 -142.312261 0.242810 BFGS: 106 15:00:10 -142.326424 0.261205 BFGS: 107 15:00:10 -142.344271 0.250402 BFGS: 108 15:00:11 -142.355116 0.223206 BFGS: 109 15:00:11 -142.371555 0.234785 BFGS: 110 15:00:12 -142.389264 0.254500 BFGS: 111 15:00:12 -142.409831 0.282617 BFGS: 112 15:00:13 -142.427049 0.310095 BFGS: 113 15:00:13 -142.445957 0.320302 BFGS: 114 15:00:14 -142.468957 0.320250 BFGS: 115 15:00:15 -142.492941 0.314321 BFGS: 116 15:00:15 -142.517931 0.295757 BFGS: 117 15:00:16 -142.535926 0.287065 BFGS: 118 15:00:16 -142.565946 0.250044 BFGS: 119 15:00:17 -142.586774 0.243822 BFGS: 120 15:00:17 -142.600792 0.211802 BFGS: 121 15:00:17 -142.613827 0.210546 BFGS: 122 15:00:18 -142.630941 0.192549 BFGS: 123 15:00:18 -142.645734 0.190488 BFGS: 124 15:00:19 -142.657886 0.178050 BFGS: 125 15:00:19 -142.682316 0.174062 BFGS: 126 15:00:20 -142.693215 0.167021 BFGS: 127 15:00:21 -142.704289 0.163300 BFGS: 128 15:00:21 -142.730093 0.162226 BFGS: 129 15:00:22 -142.747618 0.183153 BFGS: 130 15:00:22 -142.758462 0.229700 BFGS: 131 15:00:23 -142.793608 0.259499 BFGS: 132 15:00:23 -142.821853 0.281076 BFGS: 133 15:00:24 -142.838373 0.308413 BFGS: 134 15:00:24 -142.866282 0.320648 BFGS: 135 15:00:25 -142.888260 0.319756 BFGS: 136 15:00:26 -142.915797 0.357546 BFGS: 137 15:00:26 -142.956257 0.386409 BFGS: 138 15:00:27 -143.007614 0.406679 BFGS: 139 15:00:27 -143.052440 0.375656 BFGS: 140 15:00:28 -143.093440 0.356203 BFGS: 141 15:00:28 -143.108419 0.243109 BFGS: 142 15:00:29 -143.125238 0.372828 BFGS: 143 15:00:29 -143.149121 0.179615 BFGS: 144 15:00:30 -143.164507 0.114503 BFGS: 145 15:00:30 -143.180984 0.114632 BFGS: 146 15:00:31 -143.198633 0.135882 BFGS: 147 15:00:31 -143.225889 0.141652 BFGS: 148 15:00:32 -143.239884 0.143604 BFGS: 149 15:00:32 -143.249037 0.125384 BFGS: 150 15:00:32 -143.264127 0.156132 BFGS: 151 15:00:33 -143.268359 0.217356 BFGS: 152 15:00:33 -143.274037 0.248875 BFGS: 153 15:00:33 -143.279689 0.231089 BFGS: 154 15:00:34 -143.291431 0.193501 BFGS: 155 15:00:34 -143.300891 0.140283 BFGS: 156 15:00:35 -143.318982 0.113116 BFGS: 157 15:00:35 -143.329550 0.138573 BFGS: 158 15:00:36 -143.336397 0.139039 BFGS: 159 15:00:36 -143.346721 0.178003 BFGS: 160 15:00:37 -143.356824 0.192393 BFGS: 161 15:00:37 -143.355308 0.192607 BFGS: 162 15:00:38 -143.364891 0.180996 BFGS: 163 15:00:38 -143.372124 0.169364 BFGS: 164 15:00:39 -143.376492 0.151033 BFGS: 165 15:00:40 -143.386835 0.141940 BFGS: 166 15:00:40 -143.393500 0.140097 BFGS: 167 15:00:41 -143.397565 0.144224 BFGS: 168 15:00:41 -143.404036 0.156269 BFGS: 169 15:00:42 -143.409060 0.160276 BFGS: 170 15:00:42 -143.415244 0.160202 BFGS: 171 15:00:42 -143.423807 0.152323 BFGS: 172 15:00:43 -143.429481 0.138655 BFGS: 173 15:00:44 -143.437961 0.108043 BFGS: 174 15:00:44 -143.441647 0.112807 BFGS: 175 15:00:45 -143.450236 0.127744 BFGS: 176 15:00:45 -143.454887 0.130132 BFGS: 177 15:00:46 -143.459038 0.134063 BFGS: 178 15:00:46 -143.463471 0.132206 BFGS: 179 15:00:47 -143.465984 0.135677 BFGS: 180 15:00:47 -143.468849 0.140812 BFGS: 181 15:00:47 -143.473684 0.144330 BFGS: 182 15:00:48 -143.478856 0.148112 BFGS: 183 15:00:48 -143.480989 0.149274 BFGS: 184 15:00:49 -143.485962 0.147304 BFGS: 185 15:00:50 -143.491426 0.143724 BFGS: 186 15:00:50 -143.492121 0.138637 BFGS: 187 15:00:50 -143.490214 0.132075 BFGS: 188 15:00:51 -143.494680 0.128751 BFGS: 189 15:00:51 -143.496721 0.123728 BFGS: 190 15:00:52 -143.500709 0.117435 BFGS: 191 15:00:52 -143.504476 0.111234 BFGS: 192 15:00:53 -143.504954 0.103963 BFGS: 193 15:00:54 -143.508049 0.096623 BFGS: 194 15:00:54 -143.508811 0.090389 BFGS: 195 15:00:54 -143.510169 0.082314 BFGS: 196 15:00:55 -143.513032 0.093621 BFGS: 197 15:00:55 -143.513406 0.095147 BFGS: 198 15:00:56 -143.514747 0.104708 BFGS: 199 15:00:56 -143.516874 0.108252 BFGS: 200 15:00:56 -143.520175 0.114202 BFGS: 201 15:00:57 -143.524778 0.114222 BFGS: 202 15:00:57 -143.528125 0.112893 BFGS: 203 15:00:58 -143.533513 0.116387 BFGS: 204 15:00:58 -143.535741 0.118207 BFGS: 205 15:00:58 -143.541326 0.126349 BFGS: 206 15:00:59 -143.540774 0.132465 BFGS: 207 15:00:59 -143.545396 0.133955 BFGS: 208 15:01:00 -143.554640 0.136915 BFGS: 209 15:01:00 -143.563096 0.141729 BFGS: 210 15:01:01 -143.572590 0.137314 BFGS: 211 15:01:01 -143.578855 0.135590 BFGS: 212 15:01:02 -143.584668 0.124316 BFGS: 213 15:01:02 -143.590758 0.118582 BFGS: 214 15:01:03 -143.591642 0.116296 BFGS: 215 15:01:03 -143.592081 0.120943 BFGS: 216 15:01:03 -143.597764 0.123304 BFGS: 217 15:01:04 -143.598641 0.123758 BFGS: 218 15:01:04 -143.601992 0.123154 BFGS: 219 15:01:04 -143.604009 0.120709 BFGS: 220 15:01:05 -143.607080 0.117096 BFGS: 221 15:01:05 -143.610152 0.112375 BFGS: 222 15:01:06 -143.613068 0.107174 BFGS: 223 15:01:06 -143.612474 0.101452 BFGS: 224 15:01:06 -143.615572 0.099629 BFGS: 225 15:01:07 -143.618001 0.100809 BFGS: 226 15:01:07 -143.621430 0.095875 BFGS: 227 15:01:07 -143.623927 0.098743 BFGS: 228 15:01:08 -143.626460 0.093251 BFGS: 229 15:01:08 -143.628135 0.090189 BFGS: 230 15:01:09 -143.631521 0.086033 BFGS: 231 15:01:09 -143.639889 0.084116 BFGS: 232 15:01:09 -143.642465 0.083869 BFGS: 233 15:01:10 -143.646343 0.083881 BFGS: 234 15:01:10 -143.645251 0.083943 BFGS: 235 15:01:11 -143.645582 0.084196 BFGS: 236 15:01:11 -143.643006 0.082721 BFGS: 237 15:01:12 -143.643777 0.082849 BFGS: 238 15:01:12 -143.644042 0.081292 BFGS: 239 15:01:13 -143.644130 0.080759 BFGS: 240 15:01:13 -143.646608 0.078448 BFGS: 241 15:01:13 -143.648964 0.077077 BFGS: 242 15:01:14 -143.655854 0.076353 BFGS: 243 15:01:14 -143.653625 0.075549 BFGS: 244 15:01:14 -143.652115 0.078590 BFGS: 245 15:01:14 -143.654789 0.081233 BFGS: 246 15:01:15 -143.664998 0.080540 BFGS: 247 15:01:15 -143.666249 0.079735 BFGS: 248 15:01:16 -143.674112 0.074211 BFGS: 249 15:01:16 -143.678039 0.071997 BFGS: 250 15:01:16 -143.688788 0.079086 BFGS: 251 15:01:17 -143.691213 0.086540 BFGS: 252 15:01:17 -143.693970 0.069609 BFGS: 253 15:01:18 -143.699230 0.057155 BFGS: 254 15:01:18 -143.697565 0.048513 BFGS: 255 15:01:19 -143.698678 0.046046 BFGS: 256 15:01:19 -143.699854 0.053332 BFGS: 257 15:01:19 -143.697808 0.053399 BFGS: 258 15:01:20 -143.694405 0.051619 BFGS: 259 15:01:20 -143.698158 0.037735 BFGS: 260 15:01:21 -143.702802 0.038594 BFGS: 261 15:01:21 -143.701007 0.050101 BFGS: 262 15:01:21 -143.695820 0.046978 BFGS: 263 15:01:22 -143.696231 0.034941 BFGS: 264 15:01:22 -143.700164 0.029002 BFGS: 265 15:01:23 -143.700842 0.041120 BFGS: 266 15:01:23 -143.706485 0.031015 BFGS: 267 15:01:24 -143.706932 0.029416 BFGS: 268 15:01:24 -143.707222 0.029805 BFGS: 269 15:01:24 -143.716638 0.021264 BFGS: 270 15:01:25 -143.715935 0.033855 BFGS: 271 15:01:25 -143.716139 0.025126 BFGS: 272 15:01:26 -143.708539 0.016753 BFGS: 273 15:01:26 -143.708654 0.015536 BFGS: 274 15:01:26 -143.708764 0.013821 BFGS: 275 15:01:27 -143.708896 0.010868 BFGS: 276 15:01:27 -143.713682 0.013976 BFGS: 277 15:01:28 -143.713674 0.027819 BFGS: 278 15:01:28 -143.713858 0.016013 BFGS: 279 15:01:28 -143.713915 0.012638 BFGS: 280 15:01:29 -143.714014 0.010019 BFGS: 281 15:01:29 -143.714066 0.009616 BFGS: 282 15:01:29 -143.714137 0.010869 BFGS: 283 15:01:30 -143.714205 0.009668 BFGS: 284 15:01:30 -143.721637 0.009613 BFGS: 285 15:01:31 -143.717275 0.019675 BFGS: 286 15:01:31 -143.717323 0.014641 BFGS: 287 15:01:32 -143.717376 0.007648 BFGS: 288 15:01:32 -143.717406 0.007590 BFGS: 289 15:01:33 -143.717438 0.008478 BFGS: 290 15:01:33 -143.717469 0.009249 BFGS: 291 15:01:33 -143.717513 0.010836 BFGS: 292 15:01:34 -143.717569 0.010681 BFGS: 293 15:01:34 -143.718791 0.009069 BFGS: 294 15:01:35 -143.718844 0.009648 BFGS: 295 15:01:35 -143.718869 0.008192 BFGS: 296 15:01:36 -143.718900 0.005556 BFGS: 297 15:01:36 -143.718916 0.005749 BFGS: 298 15:01:37 -143.718944 0.007583 BFGS: 299 15:01:37 -143.718966 0.008646 BFGS: 300 15:01:38 -143.718995 0.007695 BFGS: 301 15:01:38 -143.719022 0.006454 BFGS: 302 15:01:38 -143.719048 0.006870 BFGS: 303 15:01:39 -143.719072 0.007778 BFGS: 304 15:01:40 -143.719097 0.007805 BFGS: 305 15:01:40 -143.717647 0.009839 BFGS: 306 15:01:41 -143.717678 0.009710 BFGS: 307 15:01:41 -143.717688 0.006341 BFGS: 308 15:01:41 -143.717696 0.004995 BFGS: 309 15:01:42 -143.717700 0.004915 BFGS: 310 15:01:42 -143.717709 0.005781 BFGS: 311 15:01:43 -143.717718 0.006006 BFGS: 312 15:01:43 -143.717731 0.006140 BFGS: 313 15:01:43 -143.717747 0.007182 BFGS: 314 15:01:44 -143.718942 0.007110 BFGS: 315 15:01:44 -143.718975 0.011927 BFGS: 316 15:01:45 -143.718987 0.009265 BFGS: 317 15:01:45 -143.719002 0.005775 BFGS: 318 15:01:46 -143.719008 0.004677 BFGS: 319 15:01:46 -143.719019 0.003181 BFGS: 320 15:01:46 -143.719024 0.002775 BFGS: 321 15:01:47 -143.719030 0.003028 BFGS: 322 15:01:47 -143.719034 0.002983 BFGS: 323 15:01:48 -143.719038 0.002840 BFGS: 324 15:01:48 -143.719043 0.002697 BFGS: 325 15:01:49 -143.719048 0.003535 BFGS: 326 15:01:49 -143.719054 0.003958 BFGS: 327 15:01:50 -143.719059 0.003545 BFGS: 328 15:01:50 -143.719063 0.002370 BFGS: 329 15:01:51 -143.719065 0.002115 BFGS: 330 15:01:51 -143.719066 0.002037 BFGS: 331 15:01:51 -143.719067 0.001375 BFGS: 332 15:01:52 -143.719068 0.001035 BFGS: 333 15:01:52 -143.719069 0.001091 BFGS: 334 15:01:53 -143.719071 0.001923 BFGS: 335 15:01:53 -143.719073 0.002489 BFGS: 336 15:01:53 -143.719075 0.002420 BFGS: 337 15:01:54 -143.719076 0.002303 BFGS: 338 15:01:54 -143.719076 0.002160 BFGS: 339 15:01:54 -143.719076 0.002107 BFGS: 340 15:01:55 -143.719076 0.001538 BFGS: 341 15:01:55 -143.719076 0.001015 BFGS: 342 15:01:56 -143.719076 0.000644 BFGS: 343 15:01:56 -143.719077 0.000598 BFGS: 344 15:01:56 -143.719077 0.000739 BFGS: 345 15:01:57 -143.719078 0.001062 BFGS: 346 15:01:57 -143.719078 0.001347 BFGS: 347 15:01:57 -143.719079 0.001173 BFGS: 348 15:01:58 -143.719079 0.000945 BFGS: 349 15:01:58 -143.719079 0.000594 BFGS: 350 15:01:58 -143.719079 0.000545 BFGS: 351 15:01:59 -143.719079 0.000471 BFGS: 352 15:01:59 -143.719079 0.000419 BFGS: 353 15:01:59 -143.719079 0.000501 BFGS: 354 15:02:00 -143.719080 0.000478 BFGS: 355 15:02:00 -143.719080 0.000501 BFGS: 356 15:02:00 -143.719080 0.000521 BFGS: 357 15:02:00 -143.719080 0.000604 BFGS: 358 15:02:01 -143.719079 0.001048 BFGS: 359 15:02:01 -143.719079 0.001376 BFGS: 360 15:02:01 -143.719080 0.001330 BFGS: 361 15:02:01 -143.719080 0.000791 BFGS: 362 15:02:02 -143.719081 0.000406 BFGS: 363 15:02:02 -143.719081 0.000368 BFGS: 364 15:02:02 -143.719081 0.000391 BFGS: 365 15:02:03 -143.719082 0.000472 BFGS: 366 15:02:03 -143.719082 0.000880 BFGS: 367 15:02:03 -143.719082 0.001329 BFGS: 368 15:02:03 -143.719083 0.001524 BFGS: 369 15:02:04 -143.719083 0.001128 BFGS: 370 15:02:04 -143.719083 0.000465 BFGS: 371 15:02:04 -143.719083 0.000374 BFGS: 372 15:02:04 -143.719083 0.000348 BFGS: 373 15:02:05 -143.719083 0.000426 BFGS: 374 15:02:05 -143.719083 0.000526 BFGS: 375 15:02:05 -143.719083 0.000694 BFGS: 376 15:02:05 -143.719083 0.000783 BFGS: 377 15:02:06 -143.719084 0.000681 BFGS: 378 15:02:06 -143.719085 0.000617 BFGS: 379 15:02:06 -143.719085 0.000353 BFGS: 380 15:02:07 -143.719086 0.000291 BFGS: 381 15:02:07 -143.719086 0.000338 BFGS: 382 15:02:07 -143.719086 0.000383 BFGS: 383 15:02:07 -143.719086 0.000452 BFGS: 384 15:02:08 -143.719086 0.000737 BFGS: 385 15:02:08 -143.719087 0.001019 BFGS: 386 15:02:08 -143.719088 0.001011 BFGS: 387 15:02:08 -143.719088 0.000578 BFGS: 388 15:02:09 -143.719088 0.000198 BFGS: 389 15:02:09 -143.719088 0.000162 BFGS: 390 15:02:09 -143.719088 0.000144 BFGS: 391 15:02:10 -143.719088 0.000177 BFGS: 392 15:02:10 -143.719088 0.000259 BFGS: 393 15:02:10 -143.719088 0.000388 BFGS: 394 15:02:10 -143.719088 0.000397 BFGS: 395 15:02:11 -143.719088 0.000235 BFGS: 396 15:02:11 -143.719088 0.000073 BFGS: 397 15:02:11 -143.719088 0.000045 BFGS: 398 15:02:12 -143.719088 0.000041 BFGS: 399 15:02:12 -143.719088 0.000049 BFGS: 400 15:02:12 -143.719088 0.000070 BFGS: 401 15:02:12 -143.719088 0.000094 BFGS: 402 15:02:13 -143.719088 0.000101 BFGS: 403 15:02:13 -143.719088 0.000070 BFGS: 404 15:02:13 -143.719088 0.000025 BFGS: 405 15:02:14 -143.719088 0.000010 BFGS: 406 15:02:14 -143.719088 0.000008 BFGS: 407 15:02:14 -143.719088 0.000008 BFGS: 408 15:02:15 -143.719088 0.000013 BFGS: 409 15:02:15 -143.719088 0.000024 BFGS: 410 15:02:16 -143.719088 0.000038 BFGS: 411 15:02:16 -143.719088 0.000046 BFGS: 412 15:02:16 -143.719088 0.000037 BFGS: 413 15:02:17 -143.719088 0.000015 BFGS: 414 15:02:17 -143.719088 0.000003 BFGS: 415 15:02:17 -143.719088 0.000001 BFGS: 416 15:02:17 -143.719088 0.000000 BFGS: 417 15:02:18 -143.719088 0.000001 BFGS: 418 15:02:18 -143.719088 0.000001 BFGS: 419 15:02:18 -143.719088 0.000001 BFGS: 420 15:02:18 -143.719088 0.000001 BFGS: 421 15:02:18 -143.719088 0.000001 BFGS: 422 15:02:19 -143.719088 0.000001 BFGS: 423 15:02:19 -143.719088 0.000000 BFGS: 424 15:02:19 -143.719088 0.000000 BFGS: 425 15:02:19 -143.719088 0.000000 BFGS: 426 15:02:20 -143.719088 0.000000 BFGS: 427 15:02:20 -143.719088 0.000000 BFGS: 428 15:02:20 -143.719088 0.000000 BFGS: 429 15:02:20 -143.719088 0.000000 BFGS: 430 15:02:20 -143.719088 0.000000 BFGS: 431 15:02:21 -143.719088 0.000000 Minimization converged after 431 steps. Maximum force component: 6.626673656098827e-09 eV/Angstrom Maximum stress component: 1.381603243654691e-10 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 = [[0.25958023 0.98303034 0.90036899] [0.74041977 0.48303034 0.09963101] [0.98411258 0.23247024 0.22852727] [0.01588742 0.73247024 0.77147273] [0.94071264 0.00526459 0.02804267] [0.05928736 0.50526459 0.97195733] [0.12329244 0.77778162 0.20763026] [0.87670756 0.27778162 0.79236974] [0.27555523 0.62804956 0.388889 ] [0.72444477 0.12804956 0.611111 ] [0.52979409 0.97220628 0.40026259] [0.47020591 0.47220628 0.59973741] [0.3130318 0.11082578 0.33633378] [0.6869682 0.61082578 0.66366622] [0.50685576 0.01756306 0.06281765] [0.49314424 0.51756306 0.93718235] [0.67656356 0.91253358 0.91071692] [0.32343644 0.41253358 0.08928308] [0.81374254 0.80880617 0.33854075] [0.18625746 0.30880617 0.66145925] [0.0198017 0.79402687 0.48423125] [0.9801983 0.29402687 0.51576875] [0.3843252 0.93308167 0.6974605 ] [0.6156748 0.43308167 0.3025395 ] [0.24017218 0.93109207 0.7426002 ] [0.75982782 0.43109207 0.2573998 ] [0.8889451 0.91242945 0.46887868] [0.1110549 0.41242945 0.53112132] [0.61106706 0.84417798 0.04621709] [0.38893294 0.34417798 0.95378291] [0.44978633 0.17526511 0.40327608] [0.55021367 0.67526511 0.59672392] [0.27087991 0.73159327 0.24104291] [0.72912009 0.23159327 0.75895709] [0.05030539 0.14327774 0.10116189] [0.94969461 0.64327774 0.89883811]] cellpar = Cell([[6.813434469746627, -2.0175376901595486e-17, -0.2809570696545082], [-9.524859482491711e-18, 4.300926671861493, -5.185057565427021e-17], [-0.17890161511472258, -1.0287589721643963e-16, 6.3422108496364995]]) forces = [[ 1.97353694e-10 -8.12396450e-10 -8.50414419e-10] [-1.97353694e-10 -8.12396450e-10 8.50414419e-10] [-1.63446559e-09 7.35069075e-10 -2.90330326e-09] [ 1.63446559e-09 7.35069075e-10 2.90330326e-09] [-1.33731147e-09 -9.22620794e-10 -1.42478606e-09] [ 1.33731147e-09 -9.22620794e-10 1.42478606e-09] [ 3.16287191e-10 -2.02191072e-09 3.77689739e-10] [-3.16287191e-10 -2.02191072e-09 -3.77689739e-10] [-1.35501203e-09 2.36544840e-09 -2.20868137e-09] [ 1.35501203e-09 2.36544840e-09 2.20868137e-09] [ 2.81628596e-09 -3.76665869e-09 -1.65854581e-09] [-2.81628596e-09 -3.76665869e-09 1.65854581e-09] [-1.47272906e-09 -3.26603815e-09 -1.57637475e-09] [ 1.47272906e-09 -3.26603815e-09 1.57637475e-09] [-1.34626357e-09 5.72554251e-10 4.22481318e-10] [ 1.34626357e-09 5.72554251e-10 -4.22481318e-10] [ 2.63190234e-09 1.87772082e-09 -1.56726795e-09] [-2.63190234e-09 1.87772082e-09 1.56726795e-09] [-1.90075923e-09 -3.53430970e-09 -4.66052980e-09] [ 1.90075923e-09 -3.53430970e-09 4.66052980e-09] [ 4.11817341e-09 -1.08865524e-10 -2.48697058e-09] [-4.11817341e-09 -1.08865524e-10 2.48697058e-09] [-2.19515152e-09 2.25027428e-09 2.48645867e-09] [ 2.19515152e-09 2.25027428e-09 -2.48645867e-09] [-4.00406967e-09 -1.72799831e-09 -1.57527274e-09] [ 4.00406967e-09 -1.72799831e-09 1.57527274e-09] [-2.06272274e-09 5.97694951e-10 2.73790500e-09] [ 2.06272274e-09 5.97694951e-10 -2.73790500e-09] [-2.65000355e-09 2.86044055e-10 -3.04721840e-10] [ 2.65000355e-09 2.86044055e-10 3.04721840e-10] [-3.93664076e-09 3.12453104e-09 5.44869602e-10] [ 3.93664076e-09 3.12453104e-09 -5.44869602e-10] [ 2.88207799e-09 9.27421100e-10 1.00971991e-09] [-2.88207799e-09 9.27421100e-10 -1.00971991e-09] [ 2.15008977e-10 3.42404392e-09 6.62667366e-09] [-2.15008977e-10 3.42404392e-09 -6.62667366e-09]] stress = [-1.18836660e-10 -1.38160324e-10 -7.54860258e-11 -2.47237394e-26 -2.49422510e-11 -8.29281529e-27] energy per atom = -3.9631525429100396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0