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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 14:00:29 -139.020319 2.336879 BFGS: 1 14:00:29 -139.573015 0.724182 BFGS: 2 14:00:29 -139.678767 0.402117 BFGS: 3 14:00:30 -139.728580 0.268869 BFGS: 4 14:00:30 -139.749907 0.243233 BFGS: 5 14:00:30 -139.767297 0.199298 BFGS: 6 14:00:30 -139.779867 0.209876 BFGS: 7 14:00:30 -139.802589 0.269272 BFGS: 8 14:00:30 -139.837555 0.376437 BFGS: 9 14:00:30 -139.876326 0.379753 BFGS: 10 14:00:30 -139.916091 0.378792 BFGS: 11 14:00:30 -139.954573 0.325265 BFGS: 12 14:00:30 -139.985325 0.254515 BFGS: 13 14:00:31 -140.015138 0.262778 BFGS: 14 14:00:31 -140.042963 0.259951 BFGS: 15 14:00:32 -140.067321 0.265807 BFGS: 16 14:00:32 -140.096354 0.311569 BFGS: 17 14:00:33 -140.132060 0.293459 BFGS: 18 14:00:33 -140.165064 0.266724 BFGS: 19 14:00:33 -140.200163 0.307714 BFGS: 20 14:00:34 -140.229159 0.357964 BFGS: 21 14:00:34 -140.264776 0.403278 BFGS: 22 14:00:35 -140.294985 0.429815 BFGS: 23 14:00:35 -140.332462 0.442940 BFGS: 24 14:00:36 -140.381385 0.445409 BFGS: 25 14:00:36 -140.420035 0.447881 BFGS: 26 14:00:37 -140.457891 0.445352 BFGS: 27 14:00:38 -140.495247 0.438686 BFGS: 28 14:00:38 -140.536281 0.428631 BFGS: 29 14:00:39 -140.582588 0.421336 BFGS: 30 14:00:39 -140.613169 0.410673 BFGS: 31 14:00:40 -140.651524 0.400926 BFGS: 32 14:00:41 -140.684825 0.402390 BFGS: 33 14:00:41 -140.717096 0.411606 BFGS: 34 14:00:42 -140.744483 0.412340 BFGS: 35 14:00:42 -140.781314 0.418263 BFGS: 36 14:00:43 -140.821684 0.416207 BFGS: 37 14:00:44 -140.849955 0.416854 BFGS: 38 14:00:44 -140.879046 0.414200 BFGS: 39 14:00:45 -140.909412 0.409296 BFGS: 40 14:00:45 -140.938866 0.404356 BFGS: 41 14:00:46 -140.983375 0.398459 BFGS: 42 14:00:47 -141.020405 0.392336 BFGS: 43 14:00:47 -141.051455 0.382477 BFGS: 44 14:00:48 -141.090031 0.376580 BFGS: 45 14:00:48 -141.119052 0.364979 BFGS: 46 14:00:49 -141.147561 0.354422 BFGS: 47 14:00:49 -141.183492 0.340787 BFGS: 48 14:00:50 -141.211469 0.328863 BFGS: 49 14:00:50 -141.236051 0.317622 BFGS: 50 14:00:51 -141.275535 0.303625 BFGS: 51 14:00:52 -141.318567 0.292320 BFGS: 52 14:00:53 -141.345488 0.284883 BFGS: 53 14:00:53 -141.377830 0.283511 BFGS: 54 14:00:54 -141.402210 0.283591 BFGS: 55 14:00:54 -141.434440 0.279562 BFGS: 56 14:00:55 -141.467954 0.280135 BFGS: 57 14:00:56 -141.499808 0.275395 BFGS: 58 14:00:56 -141.528539 0.276080 BFGS: 59 14:00:57 -141.550574 0.269855 BFGS: 60 14:00:57 -141.570039 0.266062 BFGS: 61 14:00:58 -141.601137 0.258484 BFGS: 62 14:00:58 -141.622402 0.254584 BFGS: 63 14:00:59 -141.641338 0.244850 BFGS: 64 14:00:59 -141.665181 0.238713 BFGS: 65 14:01:00 -141.687566 0.232402 BFGS: 66 14:01:00 -141.709401 0.222574 BFGS: 67 14:01:00 -141.731267 0.210783 BFGS: 68 14:01:01 -141.749218 0.203414 BFGS: 69 14:01:01 -141.771716 0.188931 BFGS: 70 14:01:02 -141.786047 0.182663 BFGS: 71 14:01:03 -141.800740 0.166357 BFGS: 72 14:01:03 -141.817718 0.163735 BFGS: 73 14:01:03 -141.829845 0.168572 BFGS: 74 14:01:04 -141.847927 0.171011 BFGS: 75 14:01:04 -141.854312 0.172182 BFGS: 76 14:01:05 -141.881029 0.172686 BFGS: 77 14:01:05 -141.891002 0.171814 BFGS: 78 14:01:06 -141.904508 0.173251 BFGS: 79 14:01:07 -141.917602 0.169444 BFGS: 80 14:01:07 -141.927189 0.166702 BFGS: 81 14:01:08 -141.942284 0.160133 BFGS: 82 14:01:09 -141.957072 0.153449 BFGS: 83 14:01:09 -141.969325 0.158215 BFGS: 84 14:01:10 -141.996695 0.162204 BFGS: 85 14:01:10 -142.006696 0.164445 BFGS: 86 14:01:11 -142.022406 0.166437 BFGS: 87 14:01:12 -142.043039 0.171740 BFGS: 88 14:01:12 -142.066693 0.182970 BFGS: 89 14:01:12 -142.110540 0.224969 BFGS: 90 14:01:13 -142.128630 0.229515 BFGS: 91 14:01:14 -142.138680 0.196329 BFGS: 92 14:01:14 -142.147265 0.160568 BFGS: 93 14:01:15 -142.148065 0.141137 BFGS: 94 14:01:15 -142.142036 0.142095 BFGS: 95 14:01:16 -142.148998 0.143703 BFGS: 96 14:01:16 -142.151791 0.152896 BFGS: 97 14:01:17 -142.180865 0.203039 BFGS: 98 14:01:17 -142.200848 0.216639 BFGS: 99 14:01:18 -142.213734 0.215099 BFGS: 100 14:01:19 -142.232463 0.203320 BFGS: 101 14:01:19 -142.254731 0.194085 BFGS: 102 14:01:19 -142.270966 0.185812 BFGS: 103 14:01:20 -142.278478 0.163342 BFGS: 104 14:01:20 -142.297900 0.191060 BFGS: 105 14:01:21 -142.312261 0.242810 BFGS: 106 14:01:21 -142.326424 0.261205 BFGS: 107 14:01:22 -142.344272 0.250401 BFGS: 108 14:01:22 -142.355116 0.223206 BFGS: 109 14:01:23 -142.371555 0.234790 BFGS: 110 14:01:24 -142.389264 0.254500 BFGS: 111 14:01:24 -142.409831 0.282616 BFGS: 112 14:01:25 -142.427049 0.310100 BFGS: 113 14:01:25 -142.445957 0.320306 BFGS: 114 14:01:26 -142.468957 0.320253 BFGS: 115 14:01:26 -142.492941 0.314325 BFGS: 116 14:01:27 -142.517931 0.295759 BFGS: 117 14:01:27 -142.535926 0.287068 BFGS: 118 14:01:28 -142.565946 0.250046 BFGS: 119 14:01:28 -142.586774 0.243824 BFGS: 120 14:01:29 -142.600792 0.211803 BFGS: 121 14:01:29 -142.613827 0.210546 BFGS: 122 14:01:30 -142.630941 0.192549 BFGS: 123 14:01:30 -142.645734 0.190488 BFGS: 124 14:01:31 -142.657886 0.178050 BFGS: 125 14:01:32 -142.682316 0.174061 BFGS: 126 14:01:32 -142.693215 0.167020 BFGS: 127 14:01:33 -142.704289 0.163299 BFGS: 128 14:01:33 -142.730093 0.162226 BFGS: 129 14:01:34 -142.747618 0.183156 BFGS: 130 14:01:34 -142.758462 0.229703 BFGS: 131 14:01:35 -142.793608 0.259503 BFGS: 132 14:01:35 -142.821854 0.281080 BFGS: 133 14:01:36 -142.838374 0.308417 BFGS: 134 14:01:36 -142.866283 0.320650 BFGS: 135 14:01:37 -142.888262 0.319759 BFGS: 136 14:01:37 -142.915799 0.357550 BFGS: 137 14:01:38 -142.956259 0.386412 BFGS: 138 14:01:38 -143.007616 0.406680 BFGS: 139 14:01:39 -143.052443 0.375653 BFGS: 140 14:01:39 -143.093441 0.356222 BFGS: 141 14:01:40 -143.108419 0.243101 BFGS: 142 14:01:41 -143.125240 0.372763 BFGS: 143 14:01:41 -143.149122 0.179598 BFGS: 144 14:01:42 -143.164508 0.114512 BFGS: 145 14:01:42 -143.180986 0.114637 BFGS: 146 14:01:43 -143.198634 0.135876 BFGS: 147 14:01:43 -143.225892 0.141644 BFGS: 148 14:01:44 -143.239886 0.143622 BFGS: 149 14:01:45 -143.249040 0.125396 BFGS: 150 14:01:45 -143.264129 0.156164 BFGS: 151 14:01:46 -143.268366 0.217303 BFGS: 152 14:01:46 -143.274054 0.249003 BFGS: 153 14:01:47 -143.279723 0.230729 BFGS: 154 14:01:48 -143.291485 0.193164 BFGS: 155 14:01:48 -143.300900 0.140504 BFGS: 156 14:01:49 -143.318982 0.113238 BFGS: 157 14:01:49 -143.329550 0.138558 BFGS: 158 14:01:50 -143.336406 0.138786 BFGS: 159 14:01:50 -143.346728 0.177759 BFGS: 160 14:01:51 -143.356825 0.192345 BFGS: 161 14:01:51 -143.355304 0.192666 BFGS: 162 14:01:52 -143.364884 0.181118 BFGS: 163 14:01:52 -143.372118 0.169484 BFGS: 164 14:01:52 -143.376485 0.151105 BFGS: 165 14:01:53 -143.386829 0.141864 BFGS: 166 14:01:53 -143.393492 0.140059 BFGS: 167 14:01:53 -143.397555 0.144192 BFGS: 168 14:01:54 -143.404025 0.156231 BFGS: 169 14:01:54 -143.409044 0.160274 BFGS: 170 14:01:55 -143.415230 0.160237 BFGS: 171 14:01:55 -143.423791 0.152342 BFGS: 172 14:01:55 -143.429471 0.138738 BFGS: 173 14:01:55 -143.437956 0.108148 BFGS: 174 14:01:56 -143.441641 0.112795 BFGS: 175 14:01:56 -143.450233 0.127766 BFGS: 176 14:01:57 -143.454887 0.130146 BFGS: 177 14:01:57 -143.459031 0.134077 BFGS: 178 14:01:58 -143.463462 0.132262 BFGS: 179 14:01:58 -143.465981 0.135549 BFGS: 180 14:01:58 -143.468848 0.140724 BFGS: 181 14:01:59 -143.473683 0.144334 BFGS: 182 14:02:00 -143.478854 0.148133 BFGS: 183 14:02:00 -143.480986 0.149320 BFGS: 184 14:02:01 -143.485958 0.147367 BFGS: 185 14:02:01 -143.491423 0.143784 BFGS: 186 14:02:02 -143.492117 0.138708 BFGS: 187 14:02:02 -143.490210 0.132041 BFGS: 188 14:02:03 -143.494675 0.128723 BFGS: 189 14:02:03 -143.496716 0.123709 BFGS: 190 14:02:04 -143.500704 0.117423 BFGS: 191 14:02:04 -143.504472 0.111226 BFGS: 192 14:02:05 -143.504950 0.103959 BFGS: 193 14:02:05 -143.508046 0.096615 BFGS: 194 14:02:06 -143.508807 0.090380 BFGS: 195 14:02:06 -143.510166 0.082317 BFGS: 196 14:02:07 -143.513029 0.093623 BFGS: 197 14:02:07 -143.513402 0.095136 BFGS: 198 14:02:08 -143.514741 0.104700 BFGS: 199 14:02:08 -143.516866 0.108234 BFGS: 200 14:02:09 -143.520164 0.114195 BFGS: 201 14:02:09 -143.524763 0.114199 BFGS: 202 14:02:10 -143.528106 0.112882 BFGS: 203 14:02:10 -143.533487 0.116378 BFGS: 204 14:02:11 -143.535706 0.118157 BFGS: 205 14:02:11 -143.541284 0.126319 BFGS: 206 14:02:12 -143.540721 0.132465 BFGS: 207 14:02:12 -143.545335 0.134002 BFGS: 208 14:02:13 -143.553007 0.136779 BFGS: 209 14:02:13 -143.563067 0.140450 BFGS: 210 14:02:14 -143.572475 0.137781 BFGS: 211 14:02:14 -143.578793 0.136025 BFGS: 212 14:02:15 -143.584612 0.124399 BFGS: 213 14:02:15 -143.590714 0.118746 BFGS: 214 14:02:16 -143.591606 0.116248 BFGS: 215 14:02:16 -143.592054 0.120918 BFGS: 216 14:02:17 -143.597742 0.123296 BFGS: 217 14:02:17 -143.598624 0.123745 BFGS: 218 14:02:18 -143.601977 0.123138 BFGS: 219 14:02:18 -143.603999 0.120680 BFGS: 220 14:02:19 -143.607072 0.117055 BFGS: 221 14:02:19 -143.610146 0.112322 BFGS: 222 14:02:20 -143.613065 0.107108 BFGS: 223 14:02:20 -143.612472 0.101380 BFGS: 224 14:02:21 -143.615572 0.099661 BFGS: 225 14:02:21 -143.618002 0.100883 BFGS: 226 14:02:22 -143.621432 0.095926 BFGS: 227 14:02:23 -143.623930 0.098819 BFGS: 228 14:02:23 -143.626465 0.093320 BFGS: 229 14:02:23 -143.628139 0.090259 BFGS: 230 14:02:24 -143.631527 0.086102 BFGS: 231 14:02:24 -143.639895 0.084171 BFGS: 232 14:02:24 -143.642471 0.083843 BFGS: 233 14:02:25 -143.646349 0.083854 BFGS: 234 14:02:25 -143.645258 0.083919 BFGS: 235 14:02:26 -143.645587 0.084175 BFGS: 236 14:02:26 -143.643012 0.082702 BFGS: 237 14:02:27 -143.643782 0.082830 BFGS: 238 14:02:27 -143.644046 0.081277 BFGS: 239 14:02:28 -143.644135 0.080747 BFGS: 240 14:02:28 -143.646612 0.078438 BFGS: 241 14:02:29 -143.648968 0.077072 BFGS: 242 14:02:29 -143.655854 0.076348 BFGS: 243 14:02:30 -143.653627 0.075428 BFGS: 244 14:02:30 -143.652115 0.078489 BFGS: 245 14:02:30 -143.654788 0.081112 BFGS: 246 14:02:31 -143.664996 0.080439 BFGS: 247 14:02:32 -143.666242 0.079635 BFGS: 248 14:02:32 -143.674103 0.074155 BFGS: 249 14:02:33 -143.678021 0.071921 BFGS: 250 14:02:33 -143.688776 0.079040 BFGS: 251 14:02:34 -143.691195 0.086607 BFGS: 252 14:02:34 -143.693960 0.069605 BFGS: 253 14:02:35 -143.699221 0.057316 BFGS: 254 14:02:35 -143.697562 0.048648 BFGS: 255 14:02:36 -143.698673 0.046167 BFGS: 256 14:02:36 -143.699848 0.053284 BFGS: 257 14:02:37 -143.697802 0.053441 BFGS: 258 14:02:37 -143.694400 0.051680 BFGS: 259 14:02:38 -143.698153 0.037774 BFGS: 260 14:02:38 -143.702797 0.038567 BFGS: 261 14:02:39 -143.701003 0.050133 BFGS: 262 14:02:39 -143.695817 0.047025 BFGS: 263 14:02:40 -143.696229 0.035099 BFGS: 264 14:02:41 -143.700162 0.029017 BFGS: 265 14:02:41 -143.700839 0.041190 BFGS: 266 14:02:42 -143.706482 0.031121 BFGS: 267 14:02:42 -143.706931 0.029427 BFGS: 268 14:02:42 -143.707220 0.030038 BFGS: 269 14:02:43 -143.716636 0.021306 BFGS: 270 14:02:43 -143.715934 0.033898 BFGS: 271 14:02:44 -143.716139 0.025166 BFGS: 272 14:02:44 -143.708539 0.016768 BFGS: 273 14:02:45 -143.708654 0.015538 BFGS: 274 14:02:45 -143.708764 0.013822 BFGS: 275 14:02:45 -143.708896 0.010869 BFGS: 276 14:02:46 -143.713681 0.013915 BFGS: 277 14:02:46 -143.713675 0.027670 BFGS: 278 14:02:46 -143.713857 0.015968 BFGS: 279 14:02:47 -143.713915 0.012640 BFGS: 280 14:02:47 -143.714014 0.010057 BFGS: 281 14:02:48 -143.714066 0.009663 BFGS: 282 14:02:48 -143.714137 0.010948 BFGS: 283 14:02:48 -143.714205 0.009761 BFGS: 284 14:02:49 -143.721637 0.009615 BFGS: 285 14:02:50 -143.717275 0.019852 BFGS: 286 14:02:50 -143.717323 0.014718 BFGS: 287 14:02:51 -143.717376 0.007657 BFGS: 288 14:02:51 -143.717406 0.007596 BFGS: 289 14:02:52 -143.717438 0.008500 BFGS: 290 14:02:52 -143.717468 0.009290 BFGS: 291 14:02:52 -143.717512 0.010811 BFGS: 292 14:02:53 -143.717568 0.010705 BFGS: 293 14:02:53 -143.718790 0.009024 BFGS: 294 14:02:54 -143.718843 0.009678 BFGS: 295 14:02:55 -143.718868 0.008215 BFGS: 296 14:02:55 -143.718900 0.005557 BFGS: 297 14:02:56 -143.718915 0.005720 BFGS: 298 14:02:56 -143.718943 0.007589 BFGS: 299 14:02:56 -143.718966 0.008659 BFGS: 300 14:02:57 -143.718994 0.007725 BFGS: 301 14:02:57 -143.719021 0.006460 BFGS: 302 14:02:58 -143.719048 0.006855 BFGS: 303 14:02:58 -143.719071 0.007782 BFGS: 304 14:02:58 -143.719097 0.007811 BFGS: 305 14:02:59 -143.717647 0.009857 BFGS: 306 14:02:59 -143.717678 0.009691 BFGS: 307 14:03:00 -143.717688 0.006341 BFGS: 308 14:03:00 -143.717695 0.004982 BFGS: 309 14:03:01 -143.717699 0.004908 BFGS: 310 14:03:01 -143.717709 0.005763 BFGS: 311 14:03:01 -143.717717 0.005993 BFGS: 312 14:03:02 -143.717730 0.006125 BFGS: 313 14:03:03 -143.717746 0.007169 BFGS: 314 14:03:03 -143.718942 0.007108 BFGS: 315 14:03:03 -143.718974 0.011919 BFGS: 316 14:03:04 -143.718986 0.009258 BFGS: 317 14:03:04 -143.719002 0.005752 BFGS: 318 14:03:05 -143.719008 0.004655 BFGS: 319 14:03:06 -143.719019 0.003176 BFGS: 320 14:03:06 -143.719024 0.002776 BFGS: 321 14:03:06 -143.719030 0.003027 BFGS: 322 14:03:07 -143.719034 0.002976 BFGS: 323 14:03:07 -143.719038 0.002829 BFGS: 324 14:03:08 -143.719043 0.002694 BFGS: 325 14:03:08 -143.719048 0.003530 BFGS: 326 14:03:08 -143.719054 0.003954 BFGS: 327 14:03:09 -143.719059 0.003546 BFGS: 328 14:03:09 -143.719063 0.002377 BFGS: 329 14:03:10 -143.719065 0.002092 BFGS: 330 14:03:11 -143.719066 0.002020 BFGS: 331 14:03:11 -143.719067 0.001375 BFGS: 332 14:03:12 -143.719068 0.001036 BFGS: 333 14:03:12 -143.719069 0.001083 BFGS: 334 14:03:13 -143.719071 0.001905 BFGS: 335 14:03:13 -143.719073 0.002463 BFGS: 336 14:03:13 -143.719075 0.002411 BFGS: 337 14:03:14 -143.719076 0.002306 BFGS: 338 14:03:14 -143.719076 0.002170 BFGS: 339 14:03:15 -143.719076 0.002114 BFGS: 340 14:03:15 -143.719076 0.001524 BFGS: 341 14:03:16 -143.719076 0.000998 BFGS: 342 14:03:16 -143.719076 0.000649 BFGS: 343 14:03:16 -143.719077 0.000599 BFGS: 344 14:03:17 -143.719077 0.000737 BFGS: 345 14:03:17 -143.719078 0.001054 BFGS: 346 14:03:18 -143.719078 0.001332 BFGS: 347 14:03:18 -143.719079 0.001161 BFGS: 348 14:03:19 -143.719079 0.000952 BFGS: 349 14:03:19 -143.719079 0.000594 BFGS: 350 14:03:19 -143.719079 0.000548 BFGS: 351 14:03:20 -143.719079 0.000466 BFGS: 352 14:03:20 -143.719079 0.000417 BFGS: 353 14:03:20 -143.719079 0.000518 BFGS: 354 14:03:21 -143.719080 0.000477 BFGS: 355 14:03:21 -143.719080 0.000501 BFGS: 356 14:03:22 -143.719080 0.000522 BFGS: 357 14:03:22 -143.719080 0.000597 BFGS: 358 14:03:22 -143.719079 0.001025 BFGS: 359 14:03:23 -143.719079 0.001347 BFGS: 360 14:03:23 -143.719080 0.001318 BFGS: 361 14:03:23 -143.719080 0.000800 BFGS: 362 14:03:24 -143.719081 0.000412 BFGS: 363 14:03:24 -143.719081 0.000368 BFGS: 364 14:03:25 -143.719081 0.000387 BFGS: 365 14:03:25 -143.719082 0.000459 BFGS: 366 14:03:26 -143.719082 0.000862 BFGS: 367 14:03:26 -143.719082 0.001308 BFGS: 368 14:03:26 -143.719083 0.001506 BFGS: 369 14:03:27 -143.719083 0.001116 BFGS: 370 14:03:27 -143.719083 0.000463 BFGS: 371 14:03:28 -143.719083 0.000376 BFGS: 372 14:03:28 -143.719083 0.000347 BFGS: 373 14:03:28 -143.719083 0.000426 BFGS: 374 14:03:29 -143.719083 0.000542 BFGS: 375 14:03:29 -143.719083 0.000738 BFGS: 376 14:03:30 -143.719083 0.000833 BFGS: 377 14:03:30 -143.719084 0.000717 BFGS: 378 14:03:31 -143.719085 0.000632 BFGS: 379 14:03:31 -143.719085 0.000362 BFGS: 380 14:03:32 -143.719086 0.000289 BFGS: 381 14:03:32 -143.719086 0.000337 BFGS: 382 14:03:33 -143.719086 0.000383 BFGS: 383 14:03:33 -143.719086 0.000452 BFGS: 384 14:03:34 -143.719086 0.000736 BFGS: 385 14:03:34 -143.719087 0.001015 BFGS: 386 14:03:34 -143.719088 0.001015 BFGS: 387 14:03:35 -143.719088 0.000585 BFGS: 388 14:03:35 -143.719088 0.000200 BFGS: 389 14:03:35 -143.719088 0.000163 BFGS: 390 14:03:36 -143.719088 0.000144 BFGS: 391 14:03:36 -143.719088 0.000176 BFGS: 392 14:03:37 -143.719088 0.000257 BFGS: 393 14:03:37 -143.719088 0.000384 BFGS: 394 14:03:38 -143.719088 0.000396 BFGS: 395 14:03:38 -143.719088 0.000237 BFGS: 396 14:03:38 -143.719088 0.000075 BFGS: 397 14:03:39 -143.719088 0.000045 BFGS: 398 14:03:39 -143.719088 0.000041 BFGS: 399 14:03:39 -143.719088 0.000049 BFGS: 400 14:03:40 -143.719088 0.000070 BFGS: 401 14:03:40 -143.719088 0.000093 BFGS: 402 14:03:41 -143.719088 0.000101 BFGS: 403 14:03:41 -143.719088 0.000070 BFGS: 404 14:03:41 -143.719088 0.000025 BFGS: 405 14:03:42 -143.719088 0.000010 BFGS: 406 14:03:42 -143.719088 0.000008 BFGS: 407 14:03:42 -143.719088 0.000008 BFGS: 408 14:03:43 -143.719088 0.000012 BFGS: 409 14:03:43 -143.719088 0.000024 BFGS: 410 14:03:44 -143.719088 0.000037 BFGS: 411 14:03:44 -143.719088 0.000046 BFGS: 412 14:03:44 -143.719088 0.000037 BFGS: 413 14:03:45 -143.719088 0.000015 BFGS: 414 14:03:45 -143.719088 0.000003 BFGS: 415 14:03:45 -143.719088 0.000001 BFGS: 416 14:03:46 -143.719088 0.000000 BFGS: 417 14:03:46 -143.719088 0.000001 BFGS: 418 14:03:47 -143.719088 0.000001 BFGS: 419 14:03:47 -143.719088 0.000001 BFGS: 420 14:03:47 -143.719088 0.000001 BFGS: 421 14:03:48 -143.719088 0.000001 BFGS: 422 14:03:48 -143.719088 0.000001 BFGS: 423 14:03:49 -143.719088 0.000000 BFGS: 424 14:03:49 -143.719088 0.000000 BFGS: 425 14:03:50 -143.719088 0.000000 BFGS: 426 14:03:50 -143.719088 0.000000 Minimization converged after 426 steps. Maximum force component: 6.055133975809861e-09 eV/Angstrom Maximum stress component: 1.4389944581004308e-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([[6.813434475384838, 2.7056214265601632e-17, -0.28095701253239164], [1.2830666667734524e-17, 4.300926670364682, 5.3526090512849814e-17], [-0.17890166917306544, 1.078626756948016e-16, 6.342210847740037]]) forces = [[ 1.17919119e-09 1.90684984e-10 4.89331970e-09] [-1.17919119e-09 1.90684984e-10 -4.89331970e-09] [ 1.89017117e-09 1.06502282e-10 2.78313955e-09] [-1.89017117e-09 1.06502282e-10 -2.78313955e-09] [-2.89390530e-09 3.95539892e-10 2.86188390e-10] [ 2.89390530e-09 3.95539892e-10 -2.86188390e-10] [-1.51439990e-10 2.69998534e-09 -2.83946522e-09] [ 1.51439990e-10 2.69998534e-09 2.83946522e-09] [ 5.16572816e-09 -3.73536309e-10 2.66930074e-09] [-5.16572816e-09 -3.73536309e-10 -2.66930074e-09] [ 3.84488552e-09 -6.18179297e-10 5.46665282e-11] [-3.84488552e-09 -6.18179297e-10 -5.46665282e-11] [-3.80350556e-09 1.99985313e-09 -4.59187508e-10] [ 3.80350556e-09 1.99985313e-09 4.59187508e-10] [ 3.00477739e-09 -1.53989185e-09 -1.75418228e-09] [-3.00477739e-09 -1.53989185e-09 1.75418228e-09] [-1.80837348e-09 -3.80408010e-09 1.40994229e-09] [ 1.80837348e-09 -3.80408010e-09 -1.40994229e-09] [ 4.31022301e-09 6.05513398e-09 5.31621587e-09] [-4.31022301e-09 6.05513398e-09 -5.31621587e-09] [-2.65320344e-09 -3.44930411e-09 7.33752496e-10] [ 2.65320344e-09 -3.44930411e-09 -7.33752496e-10] [ 3.72459204e-09 -1.99142570e-09 -1.19664719e-09] [-3.72459204e-09 -1.99142570e-09 1.19664719e-09] [ 2.12383186e-09 -2.04191599e-09 -3.37161127e-09] [-2.12383186e-09 -2.04191599e-09 3.37161127e-09] [ 1.11221878e-09 1.48310552e-09 -2.07006550e-09] [-1.11221878e-09 1.48310552e-09 2.07006550e-09] [-2.85346841e-09 1.40118064e-10 2.35171120e-09] [ 2.85346841e-09 1.40118064e-10 -2.35171120e-09] [ 1.64551887e-09 1.19519433e-09 -8.46674561e-10] [-1.64551887e-09 1.19519433e-09 8.46674561e-10] [-5.24111222e-09 1.41910192e-09 1.38206818e-09] [ 5.24111222e-09 1.41910192e-09 -1.38206818e-09] [ 3.13698122e-09 -1.86689003e-09 -2.02956602e-09] [-3.13698122e-09 -1.86689003e-09 2.02956602e-09]] stress = [-3.32287200e-11 -1.43899446e-10 -1.28682551e-10 -3.59910709e-27 2.51037972e-11 5.09213237e-27] energy per atom = -3.963152542916048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0