element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 17:06:12 -88.797713 36.326283 BFGS: 1 17:06:13 -102.722982 12.312063 BFGS: 2 17:06:13 -107.393985 10.582125 BFGS: 3 17:06:14 -105.881497 9.910146 BFGS: 4 17:06:14 -107.576602 7.333469 BFGS: 5 17:06:15 -106.898862 11.791703 BFGS: 6 17:06:15 -108.735822 9.369953 BFGS: 7 17:06:16 -106.044253 13.362788 BFGS: 8 17:06:17 -107.569914 12.677116 BFGS: 9 17:06:17 -106.944163 14.745536 BFGS: 10 17:06:18 -109.154553 8.897539 BFGS: 11 17:06:19 -107.177941 11.806861 BFGS: 12 17:06:19 -108.979118 9.215004 BFGS: 13 17:06:20 -106.437550 13.596334 BFGS: 14 17:06:21 -108.655932 11.054697 BFGS: 15 17:06:22 -106.707517 12.693487 BFGS: 16 17:06:23 -108.770105 10.268377 BFGS: 17 17:06:24 -106.213697 13.492320 BFGS: 18 17:06:24 -108.648362 10.873387 BFGS: 19 17:06:24 -107.125682 11.628851 BFGS: 20 17:06:25 -109.014905 11.121616 BFGS: 21 17:06:25 -105.654782 13.365968 BFGS: 22 17:06:26 -108.181036 10.860069 BFGS: 23 17:06:26 -107.174473 11.817555 BFGS: 24 17:06:27 -109.262165 11.784849 BFGS: 25 17:06:28 -106.618261 12.291746 BFGS: 26 17:06:29 -108.517159 10.921229 BFGS: 27 17:06:30 -107.585884 10.483241 BFGS: 28 17:06:31 -109.178335 10.836743 BFGS: 29 17:06:31 -106.711423 12.383452 BFGS: 30 17:06:32 -108.589585 11.191126 BFGS: 31 17:06:33 -107.298702 10.193053 BFGS: 32 17:06:34 -108.925954 10.578034 BFGS: 33 17:06:34 -106.509354 12.063569 BFGS: 34 17:06:35 -108.545237 10.954364 BFGS: 35 17:06:35 -107.168020 10.130217 BFGS: 36 17:06:36 -108.870333 10.365127 BFGS: 37 17:06:37 -106.460067 11.907833 BFGS: 38 17:06:38 -108.552688 10.837139 BFGS: 39 17:06:38 -107.081771 9.970266 BFGS: 40 17:06:39 -108.807661 10.128002 BFGS: 41 17:06:40 -106.457464 11.743902 BFGS: 42 17:06:40 -108.585418 10.726093 BFGS: 43 17:06:41 -107.010054 9.846675 BFGS: 44 17:06:42 -108.745366 9.903785 BFGS: 45 17:06:43 -106.477697 11.554587 BFGS: 46 17:06:44 -108.630907 10.621606 BFGS: 47 17:06:45 -106.957161 9.754732 BFGS: 48 17:06:45 -108.690681 9.711737 BFGS: 49 17:06:45 -106.515883 11.358602 BFGS: 50 17:06:45 -108.681299 10.525288 BFGS: 51 17:06:45 -106.916272 9.695731 BFGS: 52 17:06:46 -108.643399 9.545505 BFGS: 53 17:06:47 -106.561470 11.133946 BFGS: 54 17:06:47 -108.731033 10.445824 BFGS: 55 17:06:48 -106.880118 9.683684 BFGS: 56 17:06:49 -108.602157 9.383928 BFGS: 57 17:06:49 -107.081377 13.049815 BFGS: 58 17:06:50 -109.067701 10.223791 BFGS: 59 17:06:50 -106.607603 10.155765 BFGS: 60 17:06:50 -108.448208 9.658016 BFGS: 61 17:06:51 -106.844760 10.248146 BFGS: 62 17:06:52 -108.975502 9.646937 BFGS: 63 17:06:52 -106.650666 9.389985 BFGS: 64 17:06:53 -108.459348 8.874917 BFGS: 65 17:06:54 -106.982541 11.987166 BFGS: 66 17:06:54 -109.066919 9.510506 BFGS: 67 17:06:55 -106.658383 9.582883 BFGS: 68 17:06:55 -108.452615 9.267297 BFGS: 69 17:06:55 -106.932791 10.485515 BFGS: 70 17:06:56 -109.010477 9.497856 BFGS: 71 17:06:57 -106.704473 9.433105 BFGS: 72 17:06:58 -108.482964 9.307058 BFGS: 73 17:06:59 -107.002807 11.550084 BFGS: 74 17:06:59 -109.047466 9.954589 BFGS: 75 17:07:00 -106.718158 9.458890 BFGS: 76 17:07:01 -108.450768 9.463076 BFGS: 77 17:07:02 -106.982862 10.456473 BFGS: 78 17:07:02 -109.028986 9.695683 BFGS: 79 17:07:03 -106.706515 9.318487 BFGS: 80 17:07:03 -108.440441 9.202431 BFGS: 81 17:07:04 -107.103117 11.276742 BFGS: 82 17:07:05 -109.112891 9.626733 BFGS: 83 17:07:06 -106.667107 9.362888 BFGS: 84 17:07:06 -108.406180 9.237120 BFGS: 85 17:07:07 -107.288774 10.632367 BFGS: 86 17:07:08 -109.190848 8.831959 BFGS: 87 17:07:09 -106.561512 9.347229 BFGS: 88 17:07:10 -108.379751 8.620630 BFGS: 89 17:07:10 -107.203741 11.887681 BFGS: 90 17:07:11 -109.212434 9.228481 BFGS: 91 17:07:12 -106.497713 10.224211 BFGS: 92 17:07:13 -108.358322 9.275974 BFGS: 93 17:07:13 -107.302967 10.832055 BFGS: 94 17:07:14 -109.258207 9.157427 BFGS: 95 17:07:14 -106.579305 8.974678 BFGS: 96 17:07:15 -108.362370 8.854155 BFGS: 97 17:07:15 -107.402045 10.072326 BFGS: 98 17:07:15 -109.254322 8.086348 BFGS: 99 17:07:16 -106.802043 8.824191 BFGS: 100 17:07:16 -108.528220 9.125090 BFGS: 101 17:07:17 -107.135460 10.873467 BFGS: 102 17:07:17 -109.047662 9.869378 BFGS: 103 17:07:18 -106.961809 9.346542 BFGS: 104 17:07:19 -108.551232 9.445293 BFGS: 105 17:07:20 -107.128644 11.587904 BFGS: 106 17:07:21 -109.055806 10.093287 BFGS: 107 17:07:21 -106.897572 9.366954 BFGS: 108 17:07:22 -108.515807 9.348440 BFGS: 109 17:07:23 -107.188669 11.237504 BFGS: 110 17:07:24 -109.102537 9.796486 BFGS: 111 17:07:24 -106.852983 9.241529 BFGS: 112 17:07:25 -108.483904 9.132820 BFGS: 113 17:07:26 -107.276322 11.264734 BFGS: 114 17:07:27 -109.164183 9.431292 BFGS: 115 17:07:28 -106.777379 9.507897 BFGS: 116 17:07:29 -108.453682 9.094253 BFGS: 117 17:07:29 -107.349983 11.268261 BFGS: 118 17:07:30 -109.218837 9.376830 BFGS: 119 17:07:31 -106.721367 9.172535 BFGS: 120 17:07:32 -108.441139 9.143488 BFGS: 121 17:07:33 -107.525139 9.758955 BFGS: 122 17:07:34 -109.232283 7.169300 BFGS: 123 17:07:34 -107.048051 9.209682 BFGS: 124 17:07:35 -108.768263 9.953260 BFGS: 125 17:07:36 -106.821089 11.682781 BFGS: 126 17:07:37 -108.734011 10.490400 BFGS: 127 17:07:37 -107.034032 9.668395 BFGS: 128 17:07:38 -108.759229 10.262859 BFGS: 129 17:07:39 -106.728712 10.118010 BFGS: 130 17:07:40 -108.676389 10.076196 BFGS: 131 17:07:41 -107.026871 10.260506 BFGS: 132 17:07:42 -108.755973 10.220035 BFGS: 133 17:07:43 -106.679665 12.361739 BFGS: 134 17:07:44 -108.759693 10.888218 BFGS: 135 17:07:45 -106.832313 9.606700 BFGS: 136 17:07:46 -108.617686 9.656989 BFGS: 137 17:07:47 -106.789629 10.704289 BFGS: 138 17:07:48 -108.843947 9.944138 BFGS: 139 17:07:49 -106.810815 10.613788 BFGS: 140 17:07:50 -108.572357 10.044407 BFGS: 141 17:07:52 -106.914740 11.220418 BFGS: 142 17:07:53 -108.952992 10.325322 BFGS: 143 17:07:54 -106.790931 9.318128 BFGS: 144 17:07:55 -108.502646 9.198831 BFGS: 145 17:07:55 -107.020019 11.116494 BFGS: 146 17:07:56 -109.037475 9.817968 BFGS: 147 17:07:57 -106.778764 9.816957 BFGS: 148 17:07:57 -108.491047 9.541760 BFGS: 149 17:07:58 -107.124044 10.691292 BFGS: 150 17:07:59 -109.082593 9.692004 BFGS: 151 17:07:59 -106.783756 9.213123 BFGS: 152 17:08:00 -108.472325 9.097751 BFGS: 153 17:08:01 -107.221976 11.044682 BFGS: 154 17:08:02 -109.144870 9.513259 BFGS: 155 17:08:02 -106.779198 9.403902 BFGS: 156 17:08:03 -108.467203 9.226265 BFGS: 157 17:08:04 -107.299053 10.823178 BFGS: 158 17:08:04 -109.176845 9.277914 BFGS: 159 17:08:05 -106.794926 9.275186 BFGS: 160 17:08:06 -108.473820 9.024290 BFGS: 161 17:08:06 -107.360603 11.136515 BFGS: 162 17:08:07 -109.205785 9.175059 BFGS: 163 17:08:07 -106.799185 9.878091 BFGS: 164 17:08:07 -108.481859 9.070849 BFGS: 165 17:08:08 -107.388020 11.344328 BFGS: 166 17:08:08 -109.226566 9.552861 BFGS: 167 17:08:09 -106.736966 9.380847 BFGS: 168 17:08:09 -108.441067 9.032809 BFGS: 169 17:08:10 -107.411998 10.419474 BFGS: 170 17:08:11 -109.215015 8.318311 BFGS: 171 17:08:12 -106.732611 9.657788 BFGS: 172 17:08:13 -108.527501 9.336253 BFGS: 173 17:08:14 -107.331608 11.093428 BFGS: 174 17:08:14 -109.141357 9.759624 BFGS: 175 17:08:15 -106.935148 9.015627 BFGS: 176 17:08:16 -108.535208 9.253378 BFGS: 177 17:08:17 -107.359486 10.546529 BFGS: 178 17:08:17 -109.140230 9.252871 BFGS: 179 17:08:17 -106.903114 9.199181 BFGS: 180 17:08:18 -108.545822 9.329052 BFGS: 181 17:08:18 -107.342195 10.984652 BFGS: 182 17:08:19 -109.134033 9.583585 BFGS: 183 17:08:19 -106.932777 9.039327 BFGS: 184 17:08:20 -108.545275 9.286626 BFGS: 185 17:08:21 -107.356955 10.723290 BFGS: 186 17:08:21 -109.135958 9.305472 BFGS: 187 17:08:22 -106.914298 9.113520 BFGS: 188 17:08:23 -108.548828 9.317409 BFGS: 189 17:08:23 -107.352915 10.920103 BFGS: 190 17:08:25 -109.135630 9.472722 BFGS: 191 17:08:25 -106.927039 9.026778 BFGS: 192 17:08:27 -108.548193 9.292517 BFGS: 193 17:08:28 -107.364114 10.789625 BFGS: 194 17:08:29 -109.138262 9.321171 BFGS: 195 17:08:30 -106.915339 9.070538 BFGS: 196 17:08:30 -108.549570 9.296890 BFGS: 197 17:08:31 -107.365974 10.888787 BFGS: 198 17:08:32 -109.139660 9.388914 BFGS: 199 17:08:33 -106.920860 9.032656 BFGS: 200 17:08:35 -108.549263 9.284919 BFGS: 201 17:08:36 -107.375979 10.818276 BFGS: 202 17:08:37 -109.142417 9.296452 BFGS: 203 17:08:38 -106.911690 9.048501 BFGS: 204 17:08:39 -108.549281 9.272782 BFGS: 205 17:08:40 -107.381573 10.874642 BFGS: 206 17:08:41 -109.145301 9.312864 BFGS: 207 17:08:42 -106.910425 9.036290 BFGS: 208 17:08:43 -108.547695 9.263597 BFGS: 209 17:08:44 -107.393480 10.826222 BFGS: 210 17:08:44 -109.149895 9.229811 BFGS: 211 17:08:45 -106.895360 9.043451 BFGS: 212 17:08:45 -108.544394 9.234448 BFGS: 213 17:08:46 -107.407718 10.860516 BFGS: 214 17:08:47 -109.157961 9.188562 BFGS: 215 17:08:48 -106.874349 9.047964 BFGS: 216 17:08:48 -108.535641 9.201621 BFGS: 217 17:08:49 -107.443067 10.823024 BFGS: 218 17:08:50 -109.176525 8.989561 BFGS: 219 17:08:51 -106.858705 9.035975 BFGS: 220 17:08:52 -108.536084 9.140811 BFGS: 221 17:08:53 -107.580720 11.157135 BFGS: 222 17:08:53 -109.158958 7.445981 BFGS: 223 17:08:54 -107.229616 9.274249 BFGS: 224 17:08:55 -109.107737 10.566589 BFGS: 225 17:08:55 -107.265430 10.783651 BFGS: 226 17:08:55 -108.889285 7.422137 BFGS: 227 17:08:56 -108.170250 9.955050 BFGS: 228 17:08:57 -109.464395 6.130161 BFGS: 229 17:08:58 -109.384921 5.993848 BFGS: 230 17:08:59 -109.487290 4.511702 BFGS: 231 17:09:00 -109.495401 4.354143 BFGS: 232 17:09:00 -109.504739 3.764208 BFGS: 233 17:09:01 -109.509114 3.339032 BFGS: 234 17:09:02 -109.514088 3.395375 BFGS: 235 17:09:02 -109.520558 3.372196 BFGS: 236 17:09:03 -109.524515 3.087978 BFGS: 237 17:09:04 -109.530384 2.638722 BFGS: 238 17:09:05 -109.536439 2.457508 BFGS: 239 17:09:06 -109.542607 2.394518 BFGS: 240 17:09:07 -109.547069 2.217165 BFGS: 241 17:09:08 -109.550154 2.264003 BFGS: 242 17:09:09 -109.552467 2.233830 BFGS: 243 17:09:10 -109.554394 2.155074 BFGS: 244 17:09:10 -109.556673 2.019425 BFGS: 245 17:09:12 -109.560296 1.802681 BFGS: 246 17:09:13 -109.566490 1.652136 BFGS: 247 17:09:13 -109.575023 1.482243 BFGS: 248 17:09:14 -109.582566 1.233908 BFGS: 249 17:09:15 -109.586583 1.043462 BFGS: 250 17:09:15 -109.588521 0.975070 BFGS: 251 17:09:16 -109.589654 1.063760 BFGS: 252 17:09:17 -109.590747 1.091529 BFGS: 253 17:09:18 -109.591959 1.039722 BFGS: 254 17:09:19 -109.593142 0.935594 BFGS: 255 17:09:20 -109.594248 0.920084 BFGS: 256 17:09:20 -109.595228 0.905956 BFGS: 257 17:09:21 -109.596037 0.893783 BFGS: 258 17:09:22 -109.596656 0.880373 BFGS: 259 17:09:23 -109.597166 0.867138 BFGS: 260 17:09:24 -109.597639 0.845355 BFGS: 261 17:09:24 -109.598250 0.800404 BFGS: 262 17:09:25 -109.598944 0.728895 BFGS: 263 17:09:25 -109.599579 0.685353 BFGS: 264 17:09:26 -109.600108 0.659052 BFGS: 265 17:09:27 -109.600638 0.646957 BFGS: 266 17:09:27 -109.601382 0.671906 BFGS: 267 17:09:28 -109.602545 0.733719 BFGS: 268 17:09:28 -109.604177 0.793269 BFGS: 269 17:09:29 -109.606005 0.789435 BFGS: 270 17:09:30 -109.607634 0.678778 BFGS: 271 17:09:30 -109.608652 0.540970 BFGS: 272 17:09:31 -109.609303 0.481197 BFGS: 273 17:09:31 -109.609732 0.468128 BFGS: 274 17:09:32 -109.610097 0.458423 BFGS: 275 17:09:34 -109.610421 0.447559 BFGS: 276 17:09:35 -109.610794 0.446605 BFGS: 277 17:09:36 -109.611285 0.448153 BFGS: 278 17:09:38 -109.612106 0.480069 BFGS: 279 17:09:40 -109.613486 0.571048 BFGS: 280 17:09:42 -109.615401 0.569139 BFGS: 281 17:09:43 -109.617334 0.456239 BFGS: 282 17:09:43 -109.619074 0.365030 BFGS: 283 17:09:44 -109.620075 0.352814 BFGS: 284 17:09:45 -109.620642 0.326742 BFGS: 285 17:09:45 -109.621121 0.283614 BFGS: 286 17:09:46 -109.621391 0.247088 BFGS: 287 17:09:46 -109.621535 0.250731 BFGS: 288 17:09:47 -109.621644 0.302290 BFGS: 289 17:09:47 -109.621833 0.353284 BFGS: 290 17:09:48 -109.622228 0.406314 BFGS: 291 17:09:48 -109.622945 0.428549 BFGS: 292 17:09:48 -109.623804 0.366613 BFGS: 293 17:09:49 -109.624317 0.257328 BFGS: 294 17:09:49 -109.624440 0.213506 BFGS: 295 17:09:51 -109.624453 0.213957 BFGS: 296 17:09:51 -109.624457 0.211168 BFGS: 297 17:09:52 -109.624464 0.214260 BFGS: 298 17:09:53 -109.624470 0.217343 BFGS: 299 17:09:54 -109.624496 0.223479 BFGS: 300 17:09:55 -109.624549 0.231096 BFGS: 301 17:09:56 -109.624680 0.238404 BFGS: 302 17:09:57 -109.624936 0.253726 BFGS: 303 17:09:58 -109.625311 0.234944 BFGS: 304 17:09:59 -109.625597 0.205995 BFGS: 305 17:10:00 -109.625680 0.208198 BFGS: 306 17:10:01 -109.625687 0.203664 BFGS: 307 17:10:02 -109.625689 0.203537 BFGS: 308 17:10:03 -109.625689 0.210797 BFGS: 309 17:10:03 -109.625689 0.214704 BFGS: 310 17:10:04 -109.625696 0.228210 BFGS: 311 17:10:05 -109.625715 0.244305 BFGS: 312 17:10:05 -109.625776 0.267230 BFGS: 313 17:10:06 -109.625926 0.285006 BFGS: 314 17:10:06 -109.626245 0.294692 BFGS: 315 17:10:07 -109.626715 0.270528 BFGS: 316 17:10:07 -109.627095 0.176907 BFGS: 317 17:10:08 -109.627228 0.099437 BFGS: 318 17:10:09 -109.627246 0.105630 BFGS: 319 17:10:09 -109.627247 0.105726 BFGS: 320 17:10:10 -109.627248 0.105690 BFGS: 321 17:10:10 -109.627249 0.105801 BFGS: 322 17:10:11 -109.627250 0.106104 BFGS: 323 17:10:12 -109.627253 0.106807 BFGS: 324 17:10:13 -109.627260 0.108043 BFGS: 325 17:10:13 -109.627277 0.109983 BFGS: 326 17:10:14 -109.627310 0.112076 BFGS: 327 17:10:15 -109.627361 0.112183 BFGS: 328 17:10:16 -109.627405 0.108456 BFGS: 329 17:10:17 -109.627419 0.104022 BFGS: 330 17:10:17 -109.627420 0.102298 BFGS: 331 17:10:18 -109.627420 0.102046 BFGS: 332 17:10:18 -109.627420 0.101948 BFGS: 333 17:10:19 -109.627420 0.101856 BFGS: 334 17:10:20 -109.627420 0.101792 BFGS: 335 17:10:20 -109.627420 0.101508 BFGS: 336 17:10:21 -109.627420 0.101096 BFGS: 337 17:10:21 -109.627421 0.100287 BFGS: 338 17:10:22 -109.627423 0.098877 BFGS: 339 17:10:22 -109.627429 0.096175 BFGS: 340 17:10:23 -109.627443 0.090441 BFGS: 341 17:10:24 -109.627478 0.091639 BFGS: 342 17:10:26 -109.627537 0.108577 BFGS: 343 17:10:28 -109.627601 0.122737 BFGS: 344 17:10:29 -109.627672 0.130088 BFGS: 345 17:10:30 -109.627753 0.126146 BFGS: 346 17:10:31 -109.627837 0.106341 BFGS: 347 17:10:32 -109.627900 0.084930 BFGS: 348 17:10:32 -109.627939 0.074960 BFGS: 349 17:10:33 -109.627968 0.066652 BFGS: 350 17:10:34 -109.627990 0.069157 BFGS: 351 17:10:35 -109.628015 0.084755 BFGS: 352 17:10:36 -109.628034 0.050966 BFGS: 353 17:10:36 -109.628044 0.075867 BFGS: 354 17:10:37 -109.628056 0.061521 BFGS: 355 17:10:38 -109.628063 0.052636 BFGS: 356 17:10:38 -109.628067 0.043950 BFGS: 357 17:10:39 -109.628070 0.056986 BFGS: 358 17:10:40 -109.628076 0.052488 BFGS: 359 17:10:40 -109.628076 0.047817 BFGS: 360 17:10:42 -109.628077 0.052613 BFGS: 361 17:10:42 -109.628077 0.053617 BFGS: 362 17:10:43 -109.628077 0.053807 BFGS: 363 17:10:44 -109.628077 0.055094 BFGS: 364 17:10:44 -109.628077 0.056680 BFGS: 365 17:10:45 -109.628077 0.057184 BFGS: 366 17:10:46 -109.628077 0.059205 BFGS: 367 17:10:46 -109.628077 0.060794 BFGS: 368 17:10:47 -109.628078 0.063664 BFGS: 369 17:10:47 -109.628079 0.065533 BFGS: 370 17:10:48 -109.628081 0.070164 BFGS: 371 17:10:48 -109.628085 0.059885 BFGS: 372 17:10:49 -109.628094 0.067810 BFGS: 373 17:10:49 -109.628104 0.065364 BFGS: 374 17:10:50 -109.628122 0.091797 BFGS: 375 17:10:50 -109.628133 0.056032 BFGS: 376 17:10:51 -109.628145 0.065744 BFGS: 377 17:10:51 -109.628174 0.065788 BFGS: 378 17:10:51 -109.628222 0.051357 BFGS: 379 17:10:52 -109.628256 0.055334 BFGS: 380 17:10:52 -109.628308 0.046986 BFGS: 381 17:10:53 -109.628354 0.050785 BFGS: 382 17:10:53 -109.628418 0.045501 BFGS: 383 17:10:54 -109.628459 0.053903 BFGS: 384 17:10:54 -109.628516 0.051852 BFGS: 385 17:10:55 -109.628577 0.042509 BFGS: 386 17:10:55 -109.628631 0.037186 BFGS: 387 17:10:55 -109.628684 0.021233 BFGS: 388 17:10:56 -109.628712 0.059183 BFGS: 389 17:10:56 -109.628752 0.013126 BFGS: 390 17:10:57 -109.628765 0.042033 BFGS: 391 17:10:57 -109.628770 0.017176 BFGS: 392 17:10:58 -109.628770 0.008523 BFGS: 393 17:10:58 -109.628770 0.007825 BFGS: 394 17:10:59 -109.628771 0.004832 BFGS: 395 17:10:59 -109.628771 0.002907 BFGS: 396 17:11:00 -109.628772 0.006255 BFGS: 397 17:11:01 -109.628773 0.007074 BFGS: 398 17:11:01 -109.628774 0.005169 BFGS: 399 17:11:01 -109.628774 0.002114 BFGS: 400 17:11:02 -109.628774 0.000473 BFGS: 401 17:11:02 -109.628774 0.000326 BFGS: 402 17:11:03 -109.628774 0.000076 BFGS: 403 17:11:03 -109.628774 0.000022 BFGS: 404 17:11:04 -109.628774 0.000005 BFGS: 405 17:11:05 -109.628774 0.000003 BFGS: 406 17:11:05 -109.628774 0.000001 BFGS: 407 17:11:06 -109.628774 0.000000 BFGS: 408 17:11:06 -109.628774 0.000000 BFGS: 409 17:11:07 -109.628774 0.000000 Minimization converged after 409 steps. Maximum force component: 5.338006610339524e-09 eV/Angstrom Maximum stress component: 2.490099106653382e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.9051375 0.25 0.19277122] [0.0948625 0.75 0.80722878] [0.69277598 0.25 0.09488611] [0.30722402 0.75 0.90511389] [0.59489078 0.25 0.3072479 ] [0.40510922 0.75 0.6927521 ] [0.80725265 0.25 0.40513283] [0.19274735 0.75 0.59486717] [0.25002443 0.25 0.24998691] [0.74997557 0.75 0.75001309] [0.75003608 0.25 0.75001994] [0.24996392 0.75 0.24998006] [0.12108163 0.25 0.12295771] [0.87891837 0.75 0.87704229] [0.62297835 0.25 0.87893681] [0.37702165 0.75 0.12106319] [0.37894144 0.25 0.3770448 ] [0.62105856 0.75 0.6229552 ] [0.87706543 0.25 0.621077 ] [0.12293457 0.75 0.378923 ]] cellpar = Cell([[6.160593768407112, -3.0621113380473056e-17, -0.5794934143442257], [2.4980493027564217e-17, 5.500050373977734, -1.8289214219222482e-17], [0.579493408070294, 1.1036280761556124e-17, 6.160593768089216]]) forces = [[-3.16644490e-09 2.06474453e-26 2.49006276e-09] [ 3.16644490e-09 -2.06474792e-26 -2.49006276e-09] [ 1.70640567e-09 3.83041676e-27 5.33800661e-09] [-1.70640567e-09 -3.83043371e-27 -5.33800661e-09] [ 5.25592753e-09 -3.28151661e-26 -3.48245093e-09] [-5.25592753e-09 3.28152339e-26 3.48245093e-09] [-1.87918260e-09 1.83006331e-27 -3.17733327e-09] [ 1.87918260e-09 -1.83006331e-27 3.17733327e-09] [-3.63306175e-10 -3.54644838e-27 -2.35611826e-09] [ 3.63306175e-10 3.54645262e-27 2.35611826e-09] [ 2.19749430e-09 -1.46185643e-26 -1.85731180e-09] [-2.19749430e-09 1.46185813e-26 1.85731180e-09] [-3.66756044e-09 2.26757294e-26 2.33063411e-09] [ 3.66756044e-09 -2.26757294e-26 -2.33063411e-09] [ 5.63756300e-10 1.96968135e-27 2.07805750e-09] [-5.63756300e-10 -1.96971524e-27 -2.07805750e-09] [ 3.11967908e-09 -1.36434453e-26 5.38477716e-10] [-3.11967908e-09 1.36434792e-26 -5.38477716e-10] [-3.59158053e-09 1.29276000e-26 -1.86131982e-09] [ 3.59158053e-09 -1.29276000e-26 1.86131982e-09]] stress = [ 2.49009911e-10 6.64358054e-12 2.38068502e-10 -2.12453813e-26 -2.72051935e-11 3.70302321e-27] energy per atom = -5.395311665150422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2BC2_mP20_11_4e_2e_4e, while relaxed is A2BC2_tI20_87_h_c_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.