element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 17:19:38 -136.529088 1.152098 BFGS: 1 17:19:39 -136.793709 1.085002 BFGS: 2 17:19:39 -137.402047 0.839787 BFGS: 3 17:19:39 -137.810087 0.721375 BFGS: 4 17:19:39 -138.121553 0.793802 BFGS: 5 17:19:40 -138.381560 0.797125 BFGS: 6 17:19:40 -138.617322 0.711150 BFGS: 7 17:19:41 -138.841509 0.531058 BFGS: 8 17:19:41 -138.889545 0.300969 BFGS: 9 17:19:41 -138.919123 0.331309 BFGS: 10 17:19:42 -138.930921 0.325728 BFGS: 11 17:19:42 -138.963327 0.295154 BFGS: 12 17:19:43 -139.011438 0.267416 BFGS: 13 17:19:44 -139.037820 0.247573 BFGS: 14 17:19:45 -139.067497 0.257193 BFGS: 15 17:19:45 -139.103516 0.266886 BFGS: 16 17:19:46 -139.141526 0.277541 BFGS: 17 17:19:47 -139.165838 0.291281 BFGS: 18 17:19:48 -139.201845 0.292868 BFGS: 19 17:19:49 -139.213290 0.289153 BFGS: 20 17:19:49 -139.247546 0.293390 BFGS: 21 17:19:50 -139.280242 0.295236 BFGS: 22 17:19:50 -139.311940 0.296720 BFGS: 23 17:19:51 -139.349888 0.297454 BFGS: 24 17:19:52 -139.380218 0.297927 BFGS: 25 17:19:52 -139.410514 0.297666 BFGS: 26 17:19:52 -139.464754 0.298122 BFGS: 27 17:19:52 -139.495055 0.296336 BFGS: 28 17:19:52 -139.530345 0.295917 BFGS: 29 17:19:53 -139.561024 0.295402 BFGS: 30 17:19:53 -139.592371 0.294035 BFGS: 31 17:19:53 -139.624239 0.292606 BFGS: 32 17:19:53 -139.660421 0.291619 BFGS: 33 17:19:53 -139.693288 0.290136 BFGS: 34 17:19:54 -139.726563 0.288187 BFGS: 35 17:19:54 -139.760072 0.286090 BFGS: 36 17:19:55 -139.803414 0.284278 BFGS: 37 17:19:55 -139.836260 0.283740 BFGS: 38 17:19:56 -139.873517 0.291953 BFGS: 39 17:19:56 -139.910069 0.296271 BFGS: 40 17:19:56 -139.942912 0.301744 BFGS: 41 17:19:57 -139.975329 0.305447 BFGS: 42 17:19:57 -140.010216 0.308700 BFGS: 43 17:19:58 -140.050975 0.311500 BFGS: 44 17:19:58 -140.097929 0.314040 BFGS: 45 17:19:58 -140.127207 0.314749 BFGS: 46 17:19:59 -140.156223 0.315190 BFGS: 47 17:19:59 -140.184637 0.314993 BFGS: 48 17:20:00 -140.212474 0.314463 BFGS: 49 17:20:01 -140.260212 0.313145 BFGS: 50 17:20:01 -140.301365 0.314751 BFGS: 51 17:20:02 -140.350346 0.315178 BFGS: 52 17:20:02 -140.381569 0.314870 BFGS: 53 17:20:02 -140.406564 0.311264 BFGS: 54 17:20:03 -140.431618 0.309519 BFGS: 55 17:20:03 -140.471384 0.306695 BFGS: 56 17:20:04 -140.519586 0.308602 BFGS: 57 17:20:04 -140.559938 0.308129 BFGS: 58 17:20:04 -140.600346 0.304434 BFGS: 59 17:20:05 -140.624474 0.302513 BFGS: 60 17:20:05 -140.648794 0.300007 BFGS: 61 17:20:06 -140.672878 0.297026 BFGS: 62 17:20:06 -140.697464 0.295919 BFGS: 63 17:20:06 -140.721405 0.297509 BFGS: 64 17:20:07 -140.745624 0.298328 BFGS: 65 17:20:07 -140.769484 0.299901 BFGS: 66 17:20:08 -140.793465 0.300158 BFGS: 67 17:20:08 -140.820557 0.300677 BFGS: 68 17:20:08 -140.868198 0.303454 BFGS: 69 17:20:09 -140.926573 0.299526 BFGS: 70 17:20:09 -140.948987 0.300289 BFGS: 71 17:20:10 -140.983176 0.297051 BFGS: 72 17:20:10 -141.006099 0.295967 BFGS: 73 17:20:11 -141.029397 0.293710 BFGS: 74 17:20:11 -141.077328 0.291627 BFGS: 75 17:20:12 -141.118196 0.287966 BFGS: 76 17:20:12 -141.140930 0.284328 BFGS: 77 17:20:13 -141.192081 0.280233 BFGS: 78 17:20:13 -141.240881 0.276894 BFGS: 79 17:20:13 -141.263282 0.272580 BFGS: 80 17:20:14 -141.285813 0.267562 BFGS: 81 17:20:14 -141.337944 0.259360 BFGS: 82 17:20:15 -141.359476 0.254607 BFGS: 83 17:20:15 -141.401721 0.253389 BFGS: 84 17:20:16 -141.422933 0.246646 BFGS: 85 17:20:16 -141.444873 0.237286 BFGS: 86 17:20:17 -141.475448 0.228178 BFGS: 87 17:20:18 -141.504350 0.218303 BFGS: 88 17:20:18 -141.545834 0.203595 BFGS: 89 17:20:19 -141.566842 0.196266 BFGS: 90 17:20:20 -141.607863 0.194400 BFGS: 91 17:20:20 -141.640507 0.192310 BFGS: 92 17:20:21 -141.665427 0.191192 BFGS: 93 17:20:21 -141.683625 0.187567 BFGS: 94 17:20:22 -141.704361 0.184497 BFGS: 95 17:20:22 -141.735574 0.179148 BFGS: 96 17:20:23 -141.774107 0.173346 BFGS: 97 17:20:23 -141.790147 0.168658 BFGS: 98 17:20:24 -141.819825 0.166336 BFGS: 99 17:20:25 -141.838716 0.168652 BFGS: 100 17:20:25 -141.847712 0.180362 BFGS: 101 17:20:26 -141.864559 0.208129 BFGS: 102 17:20:27 -141.869217 0.221108 BFGS: 103 17:20:27 -141.891965 0.231696 BFGS: 104 17:20:27 -141.914082 0.235771 BFGS: 105 17:20:28 -141.936379 0.239317 BFGS: 106 17:20:28 -141.958140 0.238636 BFGS: 107 17:20:29 -141.990037 0.238728 BFGS: 108 17:20:29 -141.991673 0.233963 BFGS: 109 17:20:29 -142.012747 0.224853 BFGS: 110 17:20:30 -142.029529 0.214664 BFGS: 111 17:20:30 -142.034475 0.195927 BFGS: 112 17:20:31 -142.062343 0.210653 BFGS: 113 17:20:31 -142.092174 0.297889 BFGS: 114 17:20:32 -142.118373 0.347736 BFGS: 115 17:20:33 -142.165595 0.357602 BFGS: 116 17:20:33 -142.203958 0.352762 BFGS: 117 17:20:34 -142.227587 0.343978 BFGS: 118 17:20:34 -142.262227 0.329735 BFGS: 119 17:20:35 -142.282601 0.314737 BFGS: 120 17:20:35 -142.302309 0.297008 BFGS: 121 17:20:36 -142.321198 0.278831 BFGS: 122 17:20:36 -142.344534 0.258672 BFGS: 123 17:20:37 -142.389417 0.238497 BFGS: 124 17:20:37 -142.426292 0.221165 BFGS: 125 17:20:37 -142.455309 0.204185 BFGS: 126 17:20:38 -142.470085 0.180874 BFGS: 127 17:20:39 -142.537279 0.158385 BFGS: 128 17:20:39 -142.550126 0.143246 BFGS: 129 17:20:40 -142.562385 0.140732 BFGS: 130 17:20:40 -142.590740 0.139024 BFGS: 131 17:20:41 -142.600536 0.134901 BFGS: 132 17:20:41 -142.609523 0.130670 BFGS: 133 17:20:41 -142.641373 0.124416 BFGS: 134 17:20:42 -142.666407 0.115980 BFGS: 135 17:20:42 -142.680774 0.104500 BFGS: 136 17:20:43 -142.694242 0.092495 BFGS: 137 17:20:43 -142.715529 0.113905 BFGS: 138 17:20:44 -142.721457 0.137127 BFGS: 139 17:20:44 -142.734812 0.157308 BFGS: 140 17:20:45 -142.754956 0.148822 BFGS: 141 17:20:45 -142.746542 0.133897 BFGS: 142 17:20:46 -142.753840 0.107339 BFGS: 143 17:20:46 -142.766466 0.084116 BFGS: 144 17:20:47 -142.759654 0.073921 BFGS: 145 17:20:47 -142.764583 0.065074 BFGS: 146 17:20:47 -142.780193 0.041116 BFGS: 147 17:20:48 -142.781803 0.037232 BFGS: 148 17:20:48 -142.785242 0.031753 BFGS: 149 17:20:48 -142.802424 0.030017 BFGS: 150 17:20:49 -142.803817 0.060380 BFGS: 151 17:20:49 -142.805505 0.082316 BFGS: 152 17:20:50 -142.780697 0.101170 BFGS: 153 17:20:50 -142.780522 0.085422 BFGS: 154 17:20:51 -142.781892 0.047271 BFGS: 155 17:20:51 -142.782779 0.020083 BFGS: 156 17:20:52 -142.782899 0.017947 BFGS: 157 17:20:53 -142.783271 0.021282 BFGS: 158 17:20:53 -142.783505 0.027074 BFGS: 159 17:20:53 -142.783940 0.031792 BFGS: 160 17:20:54 -142.784312 0.028877 BFGS: 161 17:20:54 -142.784679 0.024661 BFGS: 162 17:20:55 -142.784961 0.019043 BFGS: 163 17:20:55 -142.785171 0.019267 BFGS: 164 17:20:56 -142.785303 0.021464 BFGS: 165 17:20:56 -142.785401 0.022727 BFGS: 166 17:20:57 -142.785464 0.022908 BFGS: 167 17:20:57 -142.785524 0.023243 BFGS: 168 17:20:57 -142.785593 0.023984 BFGS: 169 17:20:58 -142.785694 0.025491 BFGS: 170 17:20:58 -142.785875 0.028093 BFGS: 171 17:20:58 -142.786263 0.035203 BFGS: 172 17:20:59 -142.787181 0.056888 BFGS: 173 17:20:59 -142.788292 0.073408 BFGS: 174 17:21:00 -142.789528 0.085029 BFGS: 175 17:21:00 -142.790852 0.093978 BFGS: 176 17:21:01 -142.792239 0.101374 BFGS: 177 17:21:01 -142.793672 0.107792 BFGS: 178 17:21:02 -142.799462 0.114088 BFGS: 179 17:21:02 -142.800897 0.120331 BFGS: 180 17:21:03 -142.802349 0.126448 BFGS: 181 17:21:04 -142.792044 0.134413 BFGS: 182 17:21:04 -142.794276 0.134825 BFGS: 183 17:21:05 -142.825200 0.134052 BFGS: 184 17:21:05 -142.827136 0.136011 BFGS: 185 17:21:05 -142.829193 0.130055 BFGS: 186 17:21:05 -142.831426 0.121066 BFGS: 187 17:21:06 -142.834105 0.102995 BFGS: 188 17:21:06 -142.837372 0.077734 BFGS: 189 17:21:07 -142.839921 0.070990 BFGS: 190 17:21:08 -142.840694 0.159124 BFGS: 191 17:21:08 -142.845510 0.048472 BFGS: 192 17:21:09 -142.848564 0.026715 BFGS: 193 17:21:09 -142.850621 0.026827 BFGS: 194 17:21:10 -142.852412 0.034508 BFGS: 195 17:21:10 -142.854080 0.043690 BFGS: 196 17:21:11 -142.855704 0.052666 BFGS: 197 17:21:11 -142.857316 0.060641 BFGS: 198 17:21:12 -142.858934 0.067612 BFGS: 199 17:21:13 -142.853304 0.072761 BFGS: 200 17:21:13 -142.855151 0.078779 BFGS: 201 17:21:13 -142.856993 0.082748 BFGS: 202 17:21:14 -142.852282 0.086531 BFGS: 203 17:21:14 -142.854259 0.090438 BFGS: 204 17:21:15 -142.856242 0.093980 BFGS: 205 17:21:15 -142.858232 0.097345 BFGS: 206 17:21:16 -142.860231 0.100467 BFGS: 207 17:21:16 -142.850053 0.102647 BFGS: 208 17:21:17 -142.852056 0.104985 BFGS: 209 17:21:17 -142.858900 0.106694 BFGS: 210 17:21:18 -142.860909 0.110633 BFGS: 211 17:21:18 -142.862936 0.113785 BFGS: 212 17:21:18 -142.864977 0.116745 BFGS: 213 17:21:19 -142.867028 0.119302 BFGS: 214 17:21:19 -142.869086 0.121810 BFGS: 215 17:21:19 -142.875497 0.124252 BFGS: 216 17:21:20 -142.864596 0.126692 BFGS: 217 17:21:21 -142.867129 0.126816 BFGS: 218 17:21:21 -142.858221 0.127058 BFGS: 219 17:21:22 -142.861016 0.128135 BFGS: 220 17:21:22 -142.859813 0.131239 BFGS: 221 17:21:23 -142.862532 0.131457 BFGS: 222 17:21:23 -142.865212 0.132937 BFGS: 223 17:21:24 -142.867839 0.134379 BFGS: 224 17:21:24 -142.870475 0.136093 BFGS: 225 17:21:25 -142.873093 0.137862 BFGS: 226 17:21:25 -142.895501 0.138207 BFGS: 227 17:21:25 -142.898500 0.138454 BFGS: 228 17:21:26 -142.901464 0.140943 BFGS: 229 17:21:27 -142.904398 0.143154 BFGS: 230 17:21:27 -142.907308 0.145388 BFGS: 231 17:21:28 -142.910200 0.147493 BFGS: 232 17:21:28 -142.913074 0.149599 BFGS: 233 17:21:29 -142.915933 0.151647 BFGS: 234 17:21:29 -142.918778 0.153693 BFGS: 235 17:21:30 -142.921613 0.155701 BFGS: 236 17:21:30 -142.924437 0.157694 BFGS: 237 17:21:30 -142.930806 0.160560 BFGS: 238 17:21:31 -142.933636 0.163253 BFGS: 239 17:21:31 -142.954750 0.164311 BFGS: 240 17:21:31 -142.945510 0.160631 BFGS: 241 17:21:32 -142.948773 0.159039 BFGS: 242 17:21:32 -142.953916 0.161675 BFGS: 243 17:21:32 -142.959332 0.164108 BFGS: 244 17:21:33 -142.962523 0.167306 BFGS: 245 17:21:33 -142.965712 0.169790 BFGS: 246 17:21:34 -142.968903 0.172050 BFGS: 247 17:21:34 -142.972100 0.174127 BFGS: 248 17:21:35 -142.975271 0.175271 BFGS: 249 17:21:35 -142.990332 0.179807 BFGS: 250 17:21:35 -142.993543 0.183101 BFGS: 251 17:21:36 -142.996778 0.184080 BFGS: 252 17:21:36 -143.000047 0.184982 BFGS: 253 17:21:37 -142.988127 0.187757 BFGS: 254 17:21:37 -142.991392 0.188390 BFGS: 255 17:21:37 -142.994720 0.188372 BFGS: 256 17:21:37 -143.023328 0.189174 BFGS: 257 17:21:38 -143.027842 0.198843 BFGS: 258 17:21:38 -143.034942 0.199284 BFGS: 259 17:21:38 -143.036448 0.199504 BFGS: 260 17:21:39 -143.040252 0.198465 BFGS: 261 17:21:39 -143.054754 0.196817 BFGS: 262 17:21:39 -143.058701 0.194138 BFGS: 263 17:21:40 -143.062636 0.195312 BFGS: 264 17:21:40 -143.066550 0.195352 BFGS: 265 17:21:40 -143.070457 0.195420 BFGS: 266 17:21:41 -143.074362 0.195276 BFGS: 267 17:21:41 -143.078269 0.195027 BFGS: 268 17:21:41 -143.082179 0.194584 BFGS: 269 17:21:41 -143.086101 0.194136 BFGS: 270 17:21:42 -143.090036 0.193560 BFGS: 271 17:21:42 -143.093987 0.192885 BFGS: 272 17:21:42 -143.097956 0.192098 BFGS: 273 17:21:43 -143.101948 0.191202 BFGS: 274 17:21:43 -143.105965 0.190191 BFGS: 275 17:21:43 -143.110010 0.190574 BFGS: 276 17:21:43 -143.116939 0.190947 BFGS: 277 17:21:44 -143.124003 0.192096 BFGS: 278 17:21:44 -143.128126 0.192631 BFGS: 279 17:21:45 -143.132313 0.192623 BFGS: 280 17:21:45 -143.119955 0.189154 BFGS: 281 17:21:45 -143.124189 0.189283 BFGS: 282 17:21:46 -143.152820 0.189489 BFGS: 283 17:21:46 -143.157891 0.193850 BFGS: 284 17:21:46 -143.162509 0.187796 BFGS: 285 17:21:46 -143.191574 0.188304 BFGS: 286 17:21:47 -143.196171 0.186577 BFGS: 287 17:21:47 -143.190780 0.186719 BFGS: 288 17:21:47 -143.195444 0.184982 BFGS: 289 17:21:48 -143.200141 0.186539 BFGS: 290 17:21:48 -143.228011 0.183691 BFGS: 291 17:21:49 -143.232753 0.183350 BFGS: 292 17:21:49 -143.237539 0.186415 BFGS: 293 17:21:49 -143.242416 0.188504 BFGS: 294 17:21:50 -143.257781 0.189273 BFGS: 295 17:21:50 -143.249129 0.196967 BFGS: 296 17:21:50 -143.254313 0.199585 BFGS: 297 17:21:51 -143.259697 0.197293 BFGS: 298 17:21:51 -143.265263 0.196019 BFGS: 299 17:21:51 -143.271073 0.194491 BFGS: 300 17:21:52 -143.277172 0.192788 BFGS: 301 17:21:52 -143.273028 0.192240 BFGS: 302 17:21:53 -143.279442 0.189732 BFGS: 303 17:21:53 -143.264568 0.182298 BFGS: 304 17:21:54 -143.271785 0.186138 BFGS: 305 17:21:54 -143.279990 0.180435 BFGS: 306 17:21:54 -143.294334 0.176490 BFGS: 307 17:21:55 -143.304404 0.174885 BFGS: 308 17:21:55 -143.346366 0.163892 BFGS: 309 17:21:56 -143.357074 0.166037 BFGS: 310 17:21:57 -143.400897 0.155340 BFGS: 311 17:21:57 -143.412200 0.154533 BFGS: 312 17:21:58 -143.413586 0.141992 BFGS: 313 17:21:58 -143.436357 0.140844 BFGS: 314 17:21:59 -143.477215 0.126585 BFGS: 315 17:22:00 -143.486440 0.136326 BFGS: 316 17:22:01 -143.508912 0.110038 BFGS: 317 17:22:01 -143.529761 0.113866 BFGS: 318 17:22:01 -143.554115 0.082245 BFGS: 319 17:22:01 -143.586624 0.097959 BFGS: 320 17:22:01 -143.598723 0.107425 BFGS: 321 17:22:02 -143.587463 0.111820 BFGS: 322 17:22:02 -143.572717 0.116808 BFGS: 323 17:22:02 -143.580016 0.113060 BFGS: 324 17:22:03 -143.586318 0.111869 BFGS: 325 17:22:03 -143.576788 0.094691 BFGS: 326 17:22:03 -143.552111 0.081134 BFGS: 327 17:22:04 -143.556464 0.067057 BFGS: 328 17:22:04 -143.560503 0.066817 BFGS: 329 17:22:05 -143.564086 0.041496 BFGS: 330 17:22:05 -143.565987 0.058383 BFGS: 331 17:22:05 -143.569846 0.018991 BFGS: 332 17:22:06 -143.570560 0.013093 BFGS: 333 17:22:06 -143.586266 0.011395 BFGS: 334 17:22:06 -143.577109 0.080797 BFGS: 335 17:22:07 -143.586878 0.024241 BFGS: 336 17:22:07 -143.587055 0.020550 BFGS: 337 17:22:08 -143.587493 0.015902 BFGS: 338 17:22:08 -143.587555 0.013290 BFGS: 339 17:22:08 -143.587618 0.011310 BFGS: 340 17:22:09 -143.587658 0.012560 BFGS: 341 17:22:09 -143.585120 0.013020 BFGS: 342 17:22:10 -143.585204 0.011645 BFGS: 343 17:22:10 -143.585279 0.010860 BFGS: 344 17:22:10 -143.585340 0.011035 BFGS: 345 17:22:11 -143.585356 0.011060 BFGS: 346 17:22:11 -143.585367 0.010743 BFGS: 347 17:22:11 -143.585377 0.010627 BFGS: 348 17:22:12 -143.585405 0.012563 BFGS: 349 17:22:12 -143.585417 0.011579 BFGS: 350 17:22:12 -143.585449 0.010369 BFGS: 351 17:22:12 -143.585459 0.010953 BFGS: 352 17:22:12 -143.585468 0.012191 BFGS: 353 17:22:13 -143.585471 0.012619 BFGS: 354 17:22:13 -143.585471 0.013004 BFGS: 355 17:22:13 -143.585471 0.013002 BFGS: 356 17:22:14 -143.585470 0.012951 BFGS: 357 17:22:14 -143.585470 0.012866 BFGS: 358 17:22:15 -143.585470 0.012737 BFGS: 359 17:22:15 -143.585470 0.012705 BFGS: 360 17:22:15 -143.585471 0.012440 BFGS: 361 17:22:16 -143.585473 0.012183 BFGS: 362 17:22:16 -143.585478 0.011785 BFGS: 363 17:22:17 -143.585487 0.011365 BFGS: 364 17:22:17 -143.585508 0.011355 BFGS: 365 17:22:18 -143.585555 0.012745 BFGS: 366 17:22:18 -143.585650 0.016063 BFGS: 367 17:22:19 -143.585793 0.017809 BFGS: 368 17:22:19 -143.585934 0.013520 BFGS: 369 17:22:19 -143.585982 0.005330 BFGS: 370 17:22:20 -143.585990 0.000859 BFGS: 371 17:22:20 -143.585991 0.000703 BFGS: 372 17:22:20 -143.585992 0.000679 BFGS: 373 17:22:21 -143.585992 0.000661 BFGS: 374 17:22:21 -143.585992 0.000661 BFGS: 375 17:22:21 -143.585992 0.000664 BFGS: 376 17:22:22 -143.585992 0.000664 BFGS: 377 17:22:22 -143.585992 0.000657 BFGS: 378 17:22:22 -143.585992 0.000632 BFGS: 379 17:22:23 -143.585993 0.000883 BFGS: 380 17:22:23 -143.585993 0.000972 BFGS: 381 17:22:23 -143.585994 0.000673 BFGS: 382 17:22:24 -143.585994 0.000218 BFGS: 383 17:22:24 -143.585994 0.000021 BFGS: 384 17:22:24 -143.585994 0.000002 BFGS: 385 17:22:24 -143.585994 0.000000 BFGS: 386 17:22:25 -143.585994 0.000000 BFGS: 387 17:22:25 -143.585994 0.000000 BFGS: 388 17:22:26 -143.585994 0.000000 Minimization converged after 388 steps. Maximum force component: 4.288186194694441e-09 eV/Angstrom Maximum stress component: 1.3387862359755323e-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 = [[9.72598813e-01 3.89284226e-01 2.75958635e-01] [2.74011868e-02 6.10715774e-01 7.75958635e-01] [1.10715774e-01 4.72598813e-01 5.25958635e-01] [8.89284226e-01 5.27401187e-01 2.59586349e-02] [5.27401187e-01 8.89284226e-01 9.74041365e-01] [4.72598813e-01 1.10715774e-01 4.74041365e-01] [3.89284226e-01 9.72598813e-01 7.24041365e-01] [6.10715774e-01 2.74011868e-02 2.24041365e-01] [6.28748152e-02 1.03839657e-01 3.62436050e-01] [9.37125185e-01 8.96160343e-01 8.62436050e-01] [3.96160343e-01 5.62874815e-01 6.12436050e-01] [6.03839657e-01 4.37125185e-01 1.12436050e-01] [4.37125185e-01 6.03839657e-01 8.87563950e-01] [5.62874815e-01 3.96160343e-01 3.87563950e-01] [1.03839657e-01 6.28748152e-02 6.37563950e-01] [8.96160343e-01 9.37125185e-01 1.37563950e-01] [2.48701550e-01 2.01733588e-01 1.09236100e-01] [7.51298450e-01 7.98266412e-01 6.09236100e-01] [2.98266412e-01 7.48701550e-01 3.59236100e-01] [7.01733588e-01 2.51298450e-01 8.59236100e-01] [2.51298450e-01 7.01733588e-01 1.40763900e-01] [7.48701550e-01 2.98266412e-01 6.40763900e-01] [2.01733588e-01 2.48701550e-01 8.90763900e-01] [7.98266412e-01 7.51298450e-01 3.90763900e-01] [3.16152811e-01 3.16152811e-01 9.80980938e-32] [6.83847189e-01 6.83847189e-01 5.00000000e-01] [1.83847189e-01 8.16152811e-01 2.50000000e-01] [8.16152811e-01 1.83847189e-01 7.50000000e-01] [1.40458582e-01 2.88535786e-01 3.27564364e-01] [8.59541418e-01 7.11464214e-01 8.27564364e-01] [2.11464214e-01 6.40458582e-01 5.77564364e-01] [7.88535786e-01 3.59541418e-01 7.75643640e-02] [3.59541418e-01 7.88535786e-01 9.22435636e-01] [6.40458582e-01 2.11464214e-01 4.22435636e-01] [2.88535786e-01 1.40458582e-01 6.72435636e-01] [7.11464214e-01 8.59541418e-01 1.72435636e-01]] cellpar = Cell([[5.019451900378083, -6.63137230542987e-38, 7.749226208015302e-38], [-2.4059555243382207e-36, 5.019451900378031, -9.279777967408875e-18], [2.585763085444378e-37, -8.293694009707549e-18, 7.299435958947533]]) forces = [[-7.68703245e-11 2.43315329e-09 1.62550155e-09] [ 7.68703245e-11 -2.43315329e-09 1.62550155e-09] [-2.43315329e-09 -7.68703245e-11 1.62550155e-09] [ 2.43315329e-09 7.68703245e-11 1.62550155e-09] [ 7.68703245e-11 2.43315329e-09 -1.62550155e-09] [-7.68703245e-11 -2.43315329e-09 -1.62550155e-09] [ 2.43315329e-09 -7.68703245e-11 -1.62550155e-09] [-2.43315329e-09 7.68703245e-11 -1.62550155e-09] [ 6.49928126e-10 2.69119601e-09 -2.94952944e-10] [-6.49928126e-10 -2.69119601e-09 -2.94952944e-10] [-2.69119601e-09 6.49928126e-10 -2.94952944e-10] [ 2.69119601e-09 -6.49928126e-10 -2.94952944e-10] [-6.49928126e-10 2.69119601e-09 2.94952944e-10] [ 6.49928126e-10 -2.69119601e-09 2.94952944e-10] [ 2.69119601e-09 6.49928126e-10 2.94952944e-10] [-2.69119601e-09 -6.49928126e-10 2.94952944e-10] [-1.43329617e-09 -5.87301496e-10 2.15405763e-09] [ 1.43329617e-09 5.87301496e-10 2.15405763e-09] [ 5.87301496e-10 -1.43329617e-09 2.15405763e-09] [-5.87301496e-10 1.43329617e-09 2.15405763e-09] [ 1.43329617e-09 -5.87301496e-10 -2.15405763e-09] [-1.43329617e-09 5.87301496e-10 -2.15405763e-09] [-5.87301496e-10 -1.43329617e-09 -2.15405763e-09] [ 5.87301496e-10 1.43329617e-09 -2.15405763e-09] [ 3.95563896e-10 3.95563896e-10 -7.19787496e-28] [-3.95563896e-10 -3.95563896e-10 7.31303975e-28] [-3.95563896e-10 3.95563896e-10 -7.54336934e-28] [ 3.95563896e-10 -3.95563896e-10 7.39941335e-28] [ 1.86545074e-09 -4.28818619e-09 -3.48431516e-09] [-1.86545074e-09 4.28818619e-09 -3.48431516e-09] [ 4.28818619e-09 1.86545074e-09 -3.48431516e-09] [-4.28818619e-09 -1.86545074e-09 -3.48431516e-09] [-1.86545074e-09 -4.28818619e-09 3.48431516e-09] [ 1.86545074e-09 4.28818619e-09 3.48431516e-09] [-4.28818619e-09 1.86545074e-09 3.48431516e-09] [ 4.28818619e-09 -1.86545074e-09 3.48431516e-09]] stress = [-1.33878624e-10 -1.33878624e-10 -1.20029363e-10 1.23276189e-26 -1.07652678e-32 8.14332637e-49] energy per atom = -3.9594554998690685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0