element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C2D2_oI88_72_j_2j2k_fj_2j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6131', '1.0381875', '0.81640678', '0.19388716', '0.45137624', '0.22350843', '0.59177723', '0.065862529', '0.16682205', '0.27307975', '0.58039476', '0.16725305', '0.44299451', '0.35179276', '0.34416719', '0.14453017', '0.36676159', '0.44247675', '0.16613623', '0.24391308', '0.43722858', '0.32397426'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.45137624 0.22350843 0. ] [0.59177723 0.06586253 0. ] [0.16682205 0.27307975 0. ] [0.86676159 0.94247675 0.66613623] [0.74391308 0.93722858 0.82397426] [0.19388716 0. 0.25 ] [0.58039476 0.16725305 0. ] [0.44299451 0.35179276 0. ] [0.34416719 0.14453017 0. ]] spacegroup = 72 cell = [[9.6131, 0, 0], [0, 9.9802, 0], [0, 0, 7.8482]] ========================================= Step Time Energy fmax BFGS: 0 18:51:01 -345.146066 14.284264 BFGS: 1 18:51:01 -350.687531 6.341407 BFGS: 2 18:51:02 -348.698160 11.016888 BFGS: 3 18:51:02 -352.818681 4.337009 BFGS: 4 18:51:03 -354.999486 7.704028 BFGS: 5 18:51:04 -357.876976 3.198661 BFGS: 6 18:51:04 -360.604851 5.976590 BFGS: 7 18:51:05 -362.527523 8.791507 BFGS: 8 18:51:06 -363.967895 3.475942 BFGS: 9 18:51:07 -365.575650 2.406532 BFGS: 10 18:51:08 -366.205421 2.606702 BFGS: 11 18:51:08 -366.516864 5.490528 BFGS: 12 18:51:09 -367.233408 3.202780 BFGS: 13 18:51:10 -367.740745 3.499560 BFGS: 14 18:51:11 -368.488193 3.379038 BFGS: 15 18:51:11 -368.912463 2.789766 BFGS: 16 18:51:13 -369.281622 1.106800 BFGS: 17 18:51:14 -369.450817 0.936910 BFGS: 18 18:51:14 -369.750266 0.886546 BFGS: 19 18:51:15 -370.100773 0.979624 BFGS: 20 18:51:15 -370.394882 1.856823 BFGS: 21 18:51:16 -370.620871 3.745676 BFGS: 22 18:51:17 -370.813574 0.561574 BFGS: 23 18:51:17 -370.995858 1.897946 BFGS: 24 18:51:18 -371.181909 1.517767 BFGS: 25 18:51:19 -371.346303 0.915151 BFGS: 26 18:51:20 -371.477980 1.121347 BFGS: 27 18:51:21 -371.566544 0.719419 BFGS: 28 18:51:22 -371.663985 0.745599 BFGS: 29 18:51:23 -371.732071 1.117457 BFGS: 30 18:51:24 -371.784958 0.801271 BFGS: 31 18:51:24 -371.828311 0.511563 BFGS: 32 18:51:25 -371.867092 0.565970 BFGS: 33 18:51:26 -371.903469 0.610867 BFGS: 34 18:51:27 -371.938291 0.650697 BFGS: 35 18:51:27 -371.972000 0.727525 BFGS: 36 18:51:28 -372.006160 0.881008 BFGS: 37 18:51:28 -372.040683 0.991384 BFGS: 38 18:51:28 -372.075630 1.068985 BFGS: 39 18:51:29 -372.110849 1.119661 BFGS: 40 18:51:30 -372.146315 1.149324 BFGS: 41 18:51:30 -372.181762 1.161725 BFGS: 42 18:51:31 -372.217161 1.160611 BFGS: 43 18:51:31 -372.252369 1.148202 BFGS: 44 18:51:32 -372.287357 1.127081 BFGS: 45 18:51:33 -372.322024 1.098672 BFGS: 46 18:51:34 -372.356378 1.064886 BFGS: 47 18:51:34 -372.390450 1.026650 BFGS: 48 18:51:35 -372.424071 0.985475 BFGS: 49 18:51:36 -372.458471 0.941901 BFGS: 50 18:51:36 -372.491350 0.896260 BFGS: 51 18:51:37 -372.524422 0.855611 BFGS: 52 18:51:38 -372.556571 0.808308 BFGS: 53 18:51:38 -372.590039 0.764164 BFGS: 54 18:51:39 -372.622138 0.714087 BFGS: 55 18:51:39 -372.653329 0.688488 BFGS: 56 18:51:39 -372.683986 0.682306 BFGS: 57 18:51:40 -372.714738 0.673533 BFGS: 58 18:51:41 -372.744881 0.667734 BFGS: 59 18:51:41 -372.775240 0.658624 BFGS: 60 18:51:42 -372.804938 0.653104 BFGS: 61 18:51:43 -372.844020 0.644500 BFGS: 62 18:51:43 -372.875575 0.639269 BFGS: 63 18:51:44 -372.905263 0.630608 BFGS: 64 18:51:45 -372.934372 0.624852 BFGS: 65 18:51:45 -372.964937 0.616771 BFGS: 66 18:51:46 -372.993820 0.610526 BFGS: 67 18:51:47 -373.022757 0.602985 BFGS: 68 18:51:48 -373.051446 0.596562 BFGS: 69 18:51:49 -373.080127 0.589372 BFGS: 70 18:51:49 -373.108617 0.582899 BFGS: 71 18:51:50 -373.146963 0.575999 BFGS: 72 18:51:50 -373.173950 0.569952 BFGS: 73 18:51:51 -373.202312 0.563642 BFGS: 74 18:51:51 -373.231314 0.556793 BFGS: 75 18:51:52 -373.259293 0.550593 BFGS: 76 18:51:52 -373.287873 0.544081 BFGS: 77 18:51:52 -373.315655 0.537905 BFGS: 78 18:51:53 -373.343380 0.531443 BFGS: 79 18:51:53 -373.371017 0.526125 BFGS: 80 18:51:54 -373.397987 0.519558 BFGS: 81 18:51:54 -373.424997 0.513549 BFGS: 82 18:51:55 -373.452440 0.507448 BFGS: 83 18:51:55 -373.480909 0.501726 BFGS: 84 18:51:55 -373.507793 0.495516 BFGS: 85 18:51:56 -373.534565 0.489650 BFGS: 86 18:51:56 -373.561270 0.483502 BFGS: 87 18:51:57 -373.587824 0.477563 BFGS: 88 18:51:57 -373.614263 0.471222 BFGS: 89 18:51:58 -373.639668 0.464790 BFGS: 90 18:51:58 -373.660064 0.455255 BFGS: 91 18:51:59 -373.685572 0.448326 BFGS: 92 18:52:00 -373.711175 0.442809 BFGS: 93 18:52:00 -373.736720 0.438346 BFGS: 94 18:52:00 -373.762340 0.433340 BFGS: 95 18:52:00 -373.787854 0.429035 BFGS: 96 18:52:01 -373.813392 0.424051 BFGS: 97 18:52:01 -373.838776 0.419742 BFGS: 98 18:52:01 -373.864145 0.414703 BFGS: 99 18:52:01 -373.889322 0.410361 BFGS: 100 18:52:01 -373.914552 0.405248 BFGS: 101 18:52:01 -373.939523 0.402272 BFGS: 102 18:52:02 -373.964551 0.396685 BFGS: 103 18:52:02 -373.996579 0.392961 BFGS: 104 18:52:02 -374.021320 0.387510 BFGS: 105 18:52:02 -374.045659 0.383876 BFGS: 106 18:52:02 -374.070022 0.378353 BFGS: 107 18:52:03 -374.094055 0.374292 BFGS: 108 18:52:03 -374.118047 0.369066 BFGS: 109 18:52:04 -374.141768 0.364753 BFGS: 110 18:52:04 -374.165476 0.359661 BFGS: 111 18:52:05 -374.188861 0.355177 BFGS: 112 18:52:05 -374.212121 0.350174 BFGS: 113 18:52:05 -374.235156 0.345588 BFGS: 114 18:52:05 -374.258044 0.340647 BFGS: 115 18:52:06 -374.280719 0.335995 BFGS: 116 18:52:06 -374.303232 0.331093 BFGS: 117 18:52:07 -374.325539 0.326398 BFGS: 118 18:52:08 -374.347675 0.321523 BFGS: 119 18:52:08 -374.369608 0.316801 BFGS: 120 18:52:08 -374.391364 0.314183 BFGS: 121 18:52:09 -374.412918 0.316976 BFGS: 122 18:52:09 -374.434291 0.319767 BFGS: 123 18:52:10 -374.455462 0.322246 BFGS: 124 18:52:10 -374.476449 0.324695 BFGS: 125 18:52:11 -374.497235 0.326855 BFGS: 126 18:52:11 -374.517853 0.328959 BFGS: 127 18:52:12 -374.538268 0.327317 BFGS: 128 18:52:12 -374.558618 0.329727 BFGS: 129 18:52:13 -374.578625 0.330881 BFGS: 130 18:52:13 -374.598496 0.333421 BFGS: 131 18:52:14 -374.618098 0.334446 BFGS: 132 18:52:14 -374.637556 0.336565 BFGS: 133 18:52:14 -374.658743 0.337460 BFGS: 134 18:52:15 -374.677993 0.339257 BFGS: 135 18:52:15 -374.696538 0.342352 BFGS: 136 18:52:16 -374.715299 0.343335 BFGS: 137 18:52:16 -374.733650 0.345245 BFGS: 138 18:52:17 -374.751813 0.345565 BFGS: 139 18:52:18 -374.775205 0.345145 BFGS: 140 18:52:18 -374.792949 0.344184 BFGS: 141 18:52:19 -374.810421 0.343768 BFGS: 142 18:52:19 -374.827787 0.344261 BFGS: 143 18:52:20 -374.844885 0.342169 BFGS: 144 18:52:20 -374.861859 0.342205 BFGS: 145 18:52:20 -374.886057 0.341277 BFGS: 146 18:52:21 -374.902593 0.340255 BFGS: 147 18:52:21 -374.918830 0.336978 BFGS: 148 18:52:22 -374.934955 0.337131 BFGS: 149 18:52:23 -374.950789 0.334275 BFGS: 150 18:52:23 -374.966494 0.334079 BFGS: 151 18:52:23 -374.981920 0.331116 BFGS: 152 18:52:24 -374.997198 0.330400 BFGS: 153 18:52:24 -375.010844 0.327304 BFGS: 154 18:52:25 -375.025977 0.330746 BFGS: 155 18:52:25 -375.040784 0.327603 BFGS: 156 18:52:26 -375.055805 0.325264 BFGS: 157 18:52:26 -375.070114 0.321656 BFGS: 158 18:52:26 -375.084204 0.319075 BFGS: 159 18:52:27 -375.098023 0.315420 BFGS: 160 18:52:27 -375.111641 0.312668 BFGS: 161 18:52:27 -375.125008 0.308887 BFGS: 162 18:52:27 -375.138165 0.305843 BFGS: 163 18:52:28 -375.151076 0.301849 BFGS: 164 18:52:28 -375.163771 0.298504 BFGS: 165 18:52:28 -375.176228 0.294294 BFGS: 166 18:52:28 -375.188472 0.290658 BFGS: 167 18:52:29 -375.200477 0.286164 BFGS: 168 18:52:29 -375.212267 0.282242 BFGS: 169 18:52:29 -375.223818 0.277467 BFGS: 170 18:52:30 -375.235142 0.273245 BFGS: 171 18:52:30 -375.246238 0.268202 BFGS: 172 18:52:30 -375.257117 0.263680 BFGS: 173 18:52:30 -375.267757 0.258320 BFGS: 174 18:52:30 -375.278179 0.253521 BFGS: 175 18:52:31 -375.293268 0.248482 BFGS: 176 18:52:31 -375.303992 0.239799 BFGS: 177 18:52:31 -375.314488 0.235556 BFGS: 178 18:52:31 -375.324583 0.224348 BFGS: 179 18:52:32 -375.331730 0.223484 BFGS: 180 18:52:32 -375.341262 0.222793 BFGS: 181 18:52:32 -375.353496 0.221302 BFGS: 182 18:52:32 -375.404887 0.221516 BFGS: 183 18:52:32 -375.413532 0.220360 BFGS: 184 18:52:32 -375.421920 0.219129 BFGS: 185 18:52:33 -375.429992 0.218316 BFGS: 186 18:52:33 -375.450356 0.217879 BFGS: 187 18:52:34 -375.458682 0.207242 BFGS: 188 18:52:34 -375.466031 0.199555 BFGS: 189 18:52:34 -375.476066 0.189382 BFGS: 190 18:52:34 -375.482486 0.182941 BFGS: 191 18:52:35 -375.488570 0.173792 BFGS: 192 18:52:35 -375.494201 0.168114 BFGS: 193 18:52:35 -375.499717 0.159724 BFGS: 194 18:52:35 -375.505240 0.155242 BFGS: 195 18:52:36 -375.509898 0.147788 BFGS: 196 18:52:36 -375.521928 0.149637 BFGS: 197 18:52:36 -375.530044 0.151718 BFGS: 198 18:52:36 -375.537248 0.161118 BFGS: 199 18:52:37 -375.543242 0.167139 BFGS: 200 18:52:37 -375.548805 0.173562 BFGS: 201 18:52:37 -375.548849 0.181719 BFGS: 202 18:52:38 -375.554527 0.197797 BFGS: 203 18:52:39 -375.558014 0.216061 BFGS: 204 18:52:39 -375.563749 0.234642 BFGS: 205 18:52:40 -375.569526 0.250740 BFGS: 206 18:52:40 -375.575413 0.265198 BFGS: 207 18:52:41 -375.581459 0.277621 BFGS: 208 18:52:41 -375.587711 0.288124 BFGS: 209 18:52:42 -375.595360 0.296588 BFGS: 210 18:52:42 -375.602264 0.305920 BFGS: 211 18:52:43 -375.609551 0.309238 BFGS: 212 18:52:44 -375.622379 0.313487 BFGS: 213 18:52:44 -375.629660 0.316415 BFGS: 214 18:52:45 -375.637323 0.317158 BFGS: 215 18:52:46 -375.645431 0.315451 BFGS: 216 18:52:46 -375.654024 0.311087 BFGS: 217 18:52:47 -375.663160 0.303775 BFGS: 218 18:52:47 -375.672441 0.293757 BFGS: 219 18:52:48 -375.681440 0.282134 BFGS: 220 18:52:48 -375.690232 0.272976 BFGS: 221 18:52:49 -375.698888 0.262334 BFGS: 222 18:52:50 -375.707243 0.249469 BFGS: 223 18:52:50 -375.715957 0.240108 BFGS: 224 18:52:50 -375.724535 0.225154 BFGS: 225 18:52:51 -375.736283 0.210278 BFGS: 226 18:52:52 -375.744359 0.194613 BFGS: 227 18:52:52 -375.752744 0.178617 BFGS: 228 18:52:53 -375.761170 0.162115 BFGS: 229 18:52:53 -375.769631 0.148525 BFGS: 230 18:52:54 -375.778126 0.155385 BFGS: 231 18:52:54 -375.788688 0.154796 BFGS: 232 18:52:54 -375.797325 0.160586 BFGS: 233 18:52:55 -376.100245 0.262995 BFGS: 234 18:52:55 -376.117000 0.282906 BFGS: 235 18:52:56 -376.128989 0.297670 BFGS: 236 18:52:57 -376.138688 0.312927 BFGS: 237 18:52:57 -376.148325 0.326130 BFGS: 238 18:52:58 -376.157903 0.338677 BFGS: 239 18:52:58 -376.167440 0.349776 BFGS: 240 18:52:59 -376.176947 0.359868 BFGS: 241 18:52:59 -376.183259 0.368681 BFGS: 242 18:53:00 -376.192775 0.374528 BFGS: 243 18:53:00 -376.202219 0.380944 BFGS: 244 18:53:01 -376.212764 0.386542 BFGS: 245 18:53:02 -376.361720 0.520782 BFGS: 246 18:53:02 -376.377396 0.462102 BFGS: 247 18:53:02 -376.390381 0.469196 BFGS: 248 18:53:03 -376.403222 0.467900 BFGS: 249 18:53:04 -376.416181 0.463235 BFGS: 250 18:53:04 -376.429309 0.454605 BFGS: 251 18:53:05 -376.442303 0.446436 BFGS: 252 18:53:05 -376.455935 0.434437 BFGS: 253 18:53:06 -376.469193 0.419972 BFGS: 254 18:53:06 -376.482399 0.405841 BFGS: 255 18:53:07 -376.495529 0.391315 BFGS: 256 18:53:07 -376.508542 0.376454 BFGS: 257 18:53:08 -376.521392 0.361356 BFGS: 258 18:53:08 -376.544400 0.346136 BFGS: 259 18:53:08 -376.552083 0.329761 BFGS: 260 18:53:09 -376.564673 0.316685 BFGS: 261 18:53:10 -376.576807 0.301454 BFGS: 262 18:53:10 -376.589654 0.286064 BFGS: 263 18:53:11 -376.600930 0.271820 BFGS: 264 18:53:11 -376.622622 0.257654 BFGS: 265 18:53:12 -376.632884 0.243972 BFGS: 266 18:53:12 -376.642711 0.231408 BFGS: 267 18:53:13 -376.655045 0.217986 BFGS: 268 18:53:13 -376.663929 0.219743 BFGS: 269 18:53:14 -376.672381 0.222659 BFGS: 270 18:53:14 -376.680406 0.225380 BFGS: 271 18:53:14 -376.688014 0.227908 BFGS: 272 18:53:15 -376.695223 0.230257 BFGS: 273 18:53:15 -376.702058 0.232429 BFGS: 274 18:53:16 -376.708547 0.234427 BFGS: 275 18:53:17 -376.718181 0.236263 BFGS: 276 18:53:17 -376.724071 0.238026 BFGS: 277 18:53:18 -376.729734 0.239547 BFGS: 278 18:53:18 -376.735246 0.240606 BFGS: 279 18:53:19 -376.740625 0.241668 BFGS: 280 18:53:19 -376.745908 0.242671 BFGS: 281 18:53:20 -376.751148 0.243588 BFGS: 282 18:53:20 -376.756398 0.244402 BFGS: 283 18:53:21 -376.761708 0.245103 BFGS: 284 18:53:21 -376.767115 0.245811 BFGS: 285 18:53:22 -376.772637 0.246329 BFGS: 286 18:53:22 -376.778327 0.246708 BFGS: 287 18:53:23 -376.784198 0.246961 BFGS: 288 18:53:23 -376.790265 0.247103 BFGS: 289 18:53:24 -376.796535 0.247158 BFGS: 290 18:53:24 -376.803010 0.247138 BFGS: 291 18:53:25 -376.794285 0.234394 BFGS: 292 18:53:25 -376.801385 0.237293 BFGS: 293 18:53:25 -376.808697 0.237765 BFGS: 294 18:53:25 -376.816181 0.237787 BFGS: 295 18:53:25 -376.828525 0.237510 BFGS: 296 18:53:25 -376.836164 0.237473 BFGS: 297 18:53:26 -376.849588 0.237201 BFGS: 298 18:53:26 -376.857270 0.237001 BFGS: 299 18:53:27 -376.865039 0.236901 BFGS: 300 18:53:27 -376.867476 0.235915 BFGS: 301 18:53:28 -376.888955 0.234495 BFGS: 302 18:53:28 -376.896666 0.234387 BFGS: 303 18:53:29 -376.904410 0.234364 BFGS: 304 18:53:29 -376.912122 0.234512 BFGS: 305 18:53:30 -376.919710 0.234678 BFGS: 306 18:53:30 -376.927312 0.234950 BFGS: 307 18:53:31 -376.934889 0.235238 BFGS: 308 18:53:32 -376.942411 0.235510 BFGS: 309 18:53:32 -376.957682 0.235714 BFGS: 310 18:53:33 -376.966447 0.235480 BFGS: 311 18:53:34 -376.975248 0.234396 BFGS: 312 18:53:34 -376.984030 0.232707 BFGS: 313 18:53:35 -376.992822 0.230459 BFGS: 314 18:53:35 -377.001721 0.227238 BFGS: 315 18:53:36 -377.010652 0.222609 BFGS: 316 18:53:36 -377.020198 0.216098 BFGS: 317 18:53:37 -377.030376 0.206942 BFGS: 318 18:53:38 -377.041608 0.209743 BFGS: 319 18:53:38 -377.009999 0.253363 BFGS: 320 18:53:39 -377.020586 0.267448 BFGS: 321 18:53:39 -377.028662 0.277302 BFGS: 322 18:53:40 -377.037112 0.286604 BFGS: 323 18:53:41 -377.046533 0.294198 BFGS: 324 18:53:42 -377.057447 0.300460 BFGS: 325 18:53:42 -377.070246 0.294899 BFGS: 326 18:53:43 -377.079144 0.304634 BFGS: 327 18:53:43 -377.084434 0.391571 BFGS: 328 18:53:44 -377.134644 0.422279 BFGS: 329 18:53:45 -377.143862 0.430723 BFGS: 330 18:53:45 -377.153756 0.424748 BFGS: 331 18:53:46 -377.164586 0.404923 BFGS: 332 18:53:46 -377.176029 0.382237 BFGS: 333 18:53:46 -377.189507 0.345891 BFGS: 334 18:53:47 -377.210072 0.304949 BFGS: 335 18:53:47 -377.230069 0.243970 BFGS: 336 18:53:47 -377.252006 0.193057 BFGS: 337 18:53:47 -377.268176 0.198165 BFGS: 338 18:53:47 -377.275716 0.171149 BFGS: 339 18:53:48 -377.288414 0.184589 BFGS: 340 18:53:48 -377.300829 0.164557 BFGS: 341 18:53:48 -377.327235 0.184221 BFGS: 342 18:53:48 -377.339467 0.194991 BFGS: 343 18:53:48 -377.350553 0.208448 BFGS: 344 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-377.598558 0.010733 BFGS: 8806 19:49:57 -377.598580 0.009969 BFGS: 8807 19:49:58 -377.551826 0.105518 BFGS: 8808 19:49:58 -377.598602 0.009223 BFGS: 8809 19:49:58 -377.598618 0.008600 BFGS: 8810 19:49:59 -377.551349 0.107012 BFGS: 8811 19:49:59 -377.598634 0.008001 BFGS: 8812 19:49:59 -377.598646 0.007486 BFGS: 8813 19:50:00 -377.551139 0.107506 BFGS: 8814 19:50:00 -377.598657 0.007017 BFGS: 8815 19:50:01 -377.598666 0.006604 BFGS: 8816 19:50:01 -377.551139 0.107386 BFGS: 8817 19:50:01 -377.598673 0.006242 BFGS: 8818 19:50:02 -377.598679 0.005918 BFGS: 8819 19:50:02 -377.551139 0.107373 BFGS: 8820 19:50:02 -377.598684 0.005626 BFGS: 8821 19:50:02 -377.598688 0.005361 BFGS: 8822 19:50:03 -377.551139 0.107409 BFGS: 8823 19:50:03 -377.598692 0.005119 BFGS: 8824 19:50:03 -377.598695 0.004899 BFGS: 8825 19:50:03 -377.551139 0.107449 BFGS: 8826 19:50:04 -377.598698 0.004696 BFGS: 8827 19:50:04 -377.598700 0.004510 BFGS: 8828 19:50:04 -377.551138 0.107475 BFGS: 8829 19:50:05 -377.552696 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-377.551138 0.107425 BFGS: 8879 19:50:26 -377.598692 0.005117 BFGS: 8880 19:50:26 -377.598695 0.004896 BFGS: 8881 19:50:27 -377.551138 0.107465 BFGS: 8882 19:50:27 -377.598698 0.004692 BFGS: 8883 19:50:27 -377.598700 0.004506 BFGS: 8884 19:50:27 -377.551137 0.107491 BFGS: 8885 19:50:28 -377.552695 0.100776 BFGS: 8886 19:50:28 -377.598498 0.012705 BFGS: 8887 19:50:28 -377.598531 0.011674 BFGS: 8888 19:50:28 -377.552371 0.103283 BFGS: 8889 19:50:29 -377.598559 0.010726 BFGS: 8890 19:50:29 -377.598581 0.009966 BFGS: 8891 19:50:30 -377.551831 0.105502 BFGS: 8892 19:50:30 -377.598602 0.009222 BFGS: 8893 19:50:30 -377.598619 0.008601 BFGS: 8894 19:50:31 -377.551357 0.106995 BFGS: 8895 19:50:31 -377.598634 0.008003 BFGS: 8896 19:50:32 -377.598647 0.007489 BFGS: 8897 19:50:32 -377.551137 0.107532 BFGS: 8898 19:50:33 -377.598657 0.007019 BFGS: 8899 19:50:34 -377.598666 0.006604 BFGS: 8900 19:50:34 -377.551137 0.107412 BFGS: 8901 19:50:35 -377.598673 0.006241 BFGS: 8902 19:50:35 -377.598679 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0.004499 BFGS: 9779 19:55:29 -377.551136 0.107512 BFGS: 9780 19:55:29 -377.552694 0.100789 BFGS: 9781 19:55:30 -377.598500 0.012672 BFGS: 9782 19:55:30 -377.598533 0.011656 BFGS: 9783 19:55:30 -377.552373 0.103241 BFGS: 9784 19:55:31 -377.598561 0.010718 BFGS: 9785 19:55:31 -377.598583 0.009963 BFGS: 9786 19:55:31 -377.551836 0.105474 BFGS: 9787 19:55:32 -377.598603 0.009222 BFGS: 9788 19:55:32 -377.598620 0.008602 BFGS: 9789 19:55:32 -377.551365 0.106987 BFGS: 9790 19:55:32 -377.598635 0.008004 BFGS: 9791 19:55:33 -377.598647 0.007489 BFGS: 9792 19:55:33 -377.551135 0.107568 BFGS: 9793 19:55:33 -377.598658 0.007017 BFGS: 9794 19:55:34 -377.598666 0.006601 BFGS: 9795 19:55:34 -377.551136 0.107443 BFGS: 9796 19:55:35 -377.598673 0.006238 BFGS: 9797 19:55:35 -377.598679 0.005911 BFGS: 9798 19:55:35 -377.551136 0.107422 BFGS: 9799 19:55:35 -377.598684 0.005618 BFGS: 9800 19:55:36 -377.598688 0.005352 BFGS: 9801 19:55:36 -377.551136 0.107454 BFGS: 9802 19:55:36 -377.598692 0.005109 BFGS: 9803 19:55:37 -377.598695 0.004888 BFGS: 9804 19:55:37 -377.551136 0.107493 BFGS: 9805 19:55:37 -377.598698 0.004684 BFGS: 9806 19:55:38 -377.598700 0.004496 BFGS: 9807 19:55:38 -377.551136 0.107521 BFGS: 9808 19:55:38 -377.552693 0.100793 BFGS: 9809 19:55:39 -377.598500 0.012664 BFGS: 9810 19:55:39 -377.598533 0.011651 BFGS: 9811 19:55:39 -377.552373 0.103239 BFGS: 9812 19:55:40 -377.598561 0.010715 BFGS: 9813 19:55:40 -377.598583 0.009961 BFGS: 9814 19:55:40 -377.551838 0.105470 BFGS: 9815 19:55:41 -377.598603 0.009220 BFGS: 9816 19:55:41 -377.598620 0.008601 BFGS: 9817 19:55:41 -377.551368 0.106982 BFGS: 9818 19:55:42 -377.598635 0.008004 BFGS: 9819 19:55:42 -377.598647 0.007489 BFGS: 9820 19:55:43 -377.551135 0.107578 BFGS: 9821 19:55:43 -377.598658 0.007017 BFGS: 9822 19:55:43 -377.598666 0.006600 BFGS: 9823 19:55:44 -377.551135 0.107452 BFGS: 9824 19:55:44 -377.598673 0.006236 BFGS: 9825 19:55:44 -377.598679 0.005910 BFGS: 9826 19:55:45 -377.551135 0.107432 BFGS: 9827 19:55:45 -377.598684 0.005616 BFGS: 9828 19:55:45 -377.598688 0.005350 BFGS: 9829 19:55:46 -377.551135 0.107463 BFGS: 9830 19:55:46 -377.598692 0.005107 BFGS: 9831 19:55:46 -377.598695 0.004885 BFGS: 9832 19:55:46 -377.551135 0.107502 BFGS: 9833 19:55:47 -377.598698 0.004681 BFGS: 9834 19:55:47 -377.598700 0.004493 BFGS: 9835 19:55:47 -377.551135 0.107530 BFGS: 9836 19:55:48 -377.552693 0.100797 BFGS: 9837 19:55:48 -377.598501 0.012657 BFGS: 9838 19:55:48 -377.598534 0.011646 BFGS: 9839 19:55:49 -377.552374 0.103238 BFGS: 9840 19:55:49 -377.598562 0.010712 BFGS: 9841 19:55:49 -377.598583 0.009958 BFGS: 9842 19:55:50 -377.551840 0.105466 BFGS: 9843 19:55:50 -377.598604 0.009219 BFGS: 9844 19:55:51 -377.598620 0.008600 BFGS: 9845 19:55:51 -377.551371 0.106977 BFGS: 9846 19:55:51 -377.598635 0.008003 BFGS: 9847 19:55:52 -377.598647 0.007489 BFGS: 9848 19:55:52 -377.551134 0.107588 BFGS: 9849 19:55:52 -377.598658 0.007016 BFGS: 9850 19:55:53 -377.598666 0.006599 BFGS: 9851 19:55:53 -377.551135 0.107463 BFGS: 9852 19:55:53 -377.598673 0.006235 BFGS: 9853 19:55:54 -377.598679 0.005908 BFGS: 9854 19:55:54 -377.551135 0.107442 BFGS: 9855 19:55:54 -377.598684 0.005614 BFGS: 9856 19:55:55 -377.598688 0.005347 BFGS: 9857 19:55:55 -377.551135 0.107473 BFGS: 9858 19:55:55 -377.598692 0.005104 BFGS: 9859 19:55:56 -377.598695 0.004882 BFGS: 9860 19:55:56 -377.551135 0.107512 BFGS: 9861 19:55:56 -377.598698 0.004677 BFGS: 9862 19:55:57 -377.598700 0.004490 BFGS: 9863 19:55:57 -377.551135 0.107539 BFGS: 9864 19:55:57 -377.552692 0.100801 BFGS: 9865 19:55:58 -377.598502 0.012650 BFGS: 9866 19:55:58 -377.598534 0.011641 BFGS: 9867 19:55:58 -377.552374 0.103237 BFGS: 9868 19:55:59 -377.598562 0.010708 BFGS: 9869 19:55:59 -377.598584 0.009956 BFGS: 9870 19:55:59 -377.551842 0.105462 BFGS: 9871 19:55:59 -377.598604 0.009217 BFGS: 9872 19:56:00 -377.598620 0.008599 BFGS: 9873 19:56:00 -377.551374 0.106973 BFGS: 9874 19:56:00 -377.598635 0.008002 BFGS: 9875 19:56:01 -377.598647 0.007488 BFGS: 9876 19:56:01 -377.551134 0.107598 BFGS: 9877 19:56:01 -377.598658 0.007015 BFGS: 9878 19:56:02 -377.598666 0.006598 BFGS: 9879 19:56:02 -377.551134 0.107473 BFGS: 9880 19:56:02 -377.598674 0.006233 BFGS: 9881 19:56:02 -377.598679 0.005906 BFGS: 9882 19:56:02 -377.551134 0.107452 BFGS: 9883 19:56:03 -377.598684 0.005611 BFGS: 9884 19:56:03 -377.598688 0.005345 BFGS: 9885 19:56:04 -377.551134 0.107482 BFGS: 9886 19:56:04 -377.598692 0.005101 BFGS: 9887 19:56:04 -377.598695 0.004879 BFGS: 9888 19:56:04 -377.551135 0.107521 BFGS: 9889 19:56:05 -377.598698 0.004674 BFGS: 9890 19:56:05 -377.598700 0.004486 BFGS: 9891 19:56:06 -377.551135 0.107548 BFGS: 9892 19:56:06 -377.552692 0.100805 BFGS: 9893 19:56:06 -377.598503 0.012642 BFGS: 9894 19:56:07 -377.598535 0.011636 BFGS: 9895 19:56:07 -377.552375 0.103236 BFGS: 9896 19:56:07 -377.598563 0.010705 BFGS: 9897 19:56:08 -377.598584 0.009953 BFGS: 9898 19:56:08 -377.551844 0.105459 BFGS: 9899 19:56:09 -377.598604 0.009215 BFGS: 9900 19:56:09 -377.598620 0.008598 BFGS: 9901 19:56:09 -377.551377 0.106969 BFGS: 9902 19:56:10 -377.598635 0.008001 BFGS: 9903 19:56:10 -377.598647 0.007488 BFGS: 9904 19:56:10 -377.551134 0.107608 BFGS: 9905 19:56:10 -377.598658 0.007014 BFGS: 9906 19:56:11 -377.598667 0.006596 BFGS: 9907 19:56:11 -377.551134 0.107483 BFGS: 9908 19:56:11 -377.598674 0.006231 BFGS: 9909 19:56:11 -377.598679 0.005903 BFGS: 9910 19:56:11 -377.551134 0.107461 BFGS: 9911 19:56:12 -377.598684 0.005609 BFGS: 9912 19:56:12 -377.598688 0.005342 BFGS: 9913 19:56:13 -377.551134 0.107492 BFGS: 9914 19:56:13 -377.598692 0.005098 BFGS: 9915 19:56:13 -377.598695 0.004876 BFGS: 9916 19:56:14 -377.551134 0.107530 BFGS: 9917 19:56:14 -377.598698 0.004671 BFGS: 9918 19:56:14 -377.598700 0.004483 BFGS: 9919 19:56:15 -377.551134 0.107557 BFGS: 9920 19:56:15 -377.552691 0.100808 BFGS: 9921 19:56:15 -377.598503 0.012634 BFGS: 9922 19:56:16 -377.598536 0.011631 BFGS: 9923 19:56:16 -377.552375 0.103235 BFGS: 9924 19:56:16 -377.598563 0.010701 BFGS: 9925 19:56:17 -377.598584 0.009950 BFGS: 9926 19:56:17 -377.551845 0.105456 BFGS: 9927 19:56:18 -377.598605 0.009213 BFGS: 9928 19:56:18 -377.598621 0.008596 BFGS: 9929 19:56:18 -377.551380 0.106965 BFGS: 9930 19:56:19 -377.598636 0.008000 BFGS: 9931 19:56:19 -377.598648 0.007487 BFGS: 9932 19:56:19 -377.551133 0.107618 BFGS: 9933 19:56:19 -377.598658 0.007013 BFGS: 9934 19:56:20 -377.598667 0.006595 BFGS: 9935 19:56:20 -377.551133 0.107493 BFGS: 9936 19:56:21 -377.598674 0.006229 BFGS: 9937 19:56:21 -377.598679 0.005901 BFGS: 9938 19:56:21 -377.551134 0.107471 BFGS: 9939 19:56:22 -377.598684 0.005606 BFGS: 9940 19:56:22 -377.598689 0.005339 BFGS: 9941 19:56:22 -377.551134 0.107501 BFGS: 9942 19:56:22 -377.598692 0.005095 BFGS: 9943 19:56:23 -377.598695 0.004872 BFGS: 9944 19:56:23 -377.551134 0.107539 BFGS: 9945 19:56:23 -377.598698 0.004667 BFGS: 9946 19:56:24 -377.598700 0.004479 BFGS: 9947 19:56:24 -377.551134 0.107566 BFGS: 9948 19:56:25 -377.552690 0.100811 BFGS: 9949 19:56:25 -377.598504 0.012627 BFGS: 9950 19:56:25 -377.598536 0.011625 BFGS: 9951 19:56:25 -377.552375 0.103235 BFGS: 9952 19:56:26 -377.598563 0.010697 BFGS: 9953 19:56:26 -377.598585 0.009947 BFGS: 9954 19:56:26 -377.551847 0.105453 BFGS: 9955 19:56:27 -377.598605 0.009211 BFGS: 9956 19:56:27 -377.598621 0.008594 BFGS: 9957 19:56:28 -377.551383 0.106961 BFGS: 9958 19:56:28 -377.598636 0.007999 BFGS: 9959 19:56:28 -377.598648 0.007486 BFGS: 9960 19:56:29 -377.551133 0.107628 BFGS: 9961 19:56:29 -377.598658 0.007011 BFGS: 9962 19:56:29 -377.598667 0.006593 BFGS: 9963 19:56:30 -377.551133 0.107503 BFGS: 9964 19:56:30 -377.598674 0.006227 BFGS: 9965 19:56:30 -377.598679 0.005899 BFGS: 9966 19:56:31 -377.551133 0.107481 BFGS: 9967 19:56:31 -377.598684 0.005604 BFGS: 9968 19:56:31 -377.598689 0.005336 BFGS: 9969 19:56:32 -377.551133 0.107510 BFGS: 9970 19:56:32 -377.598692 0.005092 BFGS: 9971 19:56:32 -377.598695 0.004869 BFGS: 9972 19:56:33 -377.551134 0.107548 BFGS: 9973 19:56:33 -377.598698 0.004664 BFGS: 9974 19:56:33 -377.598700 0.004475 BFGS: 9975 19:56:33 -377.551134 0.107575 BFGS: 9976 19:56:34 -377.552690 0.100814 BFGS: 9977 19:56:34 -377.598505 0.012619 BFGS: 9978 19:56:34 -377.598537 0.011620 BFGS: 9979 19:56:35 -377.552376 0.103235 BFGS: 9980 19:56:35 -377.598564 0.010693 BFGS: 9981 19:56:36 -377.598585 0.009944 BFGS: 9982 19:56:36 -377.551849 0.105450 BFGS: 9983 19:56:36 -377.598605 0.009208 BFGS: 9984 19:56:37 -377.598621 0.008593 BFGS: 9985 19:56:37 -377.551386 0.106957 BFGS: 9986 19:56:37 -377.598636 0.007998 BFGS: 9987 19:56:38 -377.598648 0.007485 BFGS: 9988 19:56:38 -377.551133 0.107638 BFGS: 9989 19:56:38 -377.598658 0.007010 BFGS: 9990 19:56:38 -377.598667 0.006591 BFGS: 9991 19:56:39 -377.551133 0.107513 BFGS: 9992 19:56:39 -377.598674 0.006225 BFGS: 9993 19:56:39 -377.598680 0.005896 BFGS: 9994 19:56:40 -377.551133 0.107491 BFGS: 9995 19:56:40 -377.598684 0.005601 BFGS: 9996 19:56:40 -377.598689 0.005333 BFGS: 9997 19:56:41 -377.551133 0.107520 BFGS: 9998 19:56:41 -377.598692 0.005088 BFGS: 9999 19:56:41 -377.598695 0.004865 BFGS: 10000 19:56:42 -377.551133 0.107558 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.08758628143210076 eV/Angstrom Maximum stress component: 0.0020308688125313516 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.05956679e-01 2.17571890e-01 0.00000000e+00] [4.94043321e-01 7.82428110e-01 3.63492355e-34] [9.94043321e-01 7.17571890e-01 1.68061529e-34] [5.95667906e-03 2.82428110e-01 0.00000000e+00] [5.95667906e-03 7.17571890e-01 5.00000000e-01] [9.94043321e-01 2.82428110e-01 5.00000000e-01] [4.94043321e-01 2.17571890e-01 5.00000000e-01] [5.05956679e-01 7.82428110e-01 5.00000000e-01] [6.11290831e-01 1.06810772e-02 9.42243670e-37] [3.88709169e-01 9.89318923e-01 3.93517698e-35] [8.88709169e-01 5.10681077e-01 0.00000000e+00] [1.11290831e-01 4.89318923e-01 9.85666061e-35] [1.11290831e-01 5.10681077e-01 5.00000000e-01] [8.88709169e-01 4.89318923e-01 5.00000000e-01] [3.88709169e-01 1.06810772e-02 5.00000000e-01] [6.11290831e-01 9.89318923e-01 5.00000000e-01] [2.40747347e-01 2.84736240e-01 5.28746080e-36] [7.59252653e-01 7.15263760e-01 0.00000000e+00] [2.59252653e-01 7.84736240e-01 0.00000000e+00] [7.40747347e-01 2.15263760e-01 4.88860005e-36] [7.40747347e-01 7.84736240e-01 5.00000000e-01] [2.59252653e-01 2.15263760e-01 5.00000000e-01] [7.59252653e-01 2.84736240e-01 5.00000000e-01] [2.40747347e-01 7.15263760e-01 5.00000000e-01] [9.20676581e-01 9.21570836e-01 6.42921649e-01] [7.93234186e-02 7.84291641e-02 6.42921649e-01] [5.79323419e-01 4.21570836e-01 3.57078351e-01] [4.20676581e-01 5.78429164e-01 3.57078351e-01] [4.20676581e-01 4.21570836e-01 1.42921649e-01] [5.79323419e-01 5.78429164e-01 1.42921649e-01] [7.93234186e-02 9.21570836e-01 8.57078351e-01] [9.20676581e-01 7.84291641e-02 8.57078351e-01] [7.93234186e-02 7.84291641e-02 3.57078351e-01] [9.20676581e-01 9.21570836e-01 3.57078351e-01] [4.20676581e-01 5.78429164e-01 6.42921649e-01] [5.79323419e-01 4.21570836e-01 6.42921649e-01] [5.79323419e-01 5.78429164e-01 8.57078351e-01] [4.20676581e-01 4.21570836e-01 8.57078351e-01] [9.20676581e-01 7.84291641e-02 1.42921649e-01] [7.93234186e-02 9.21570836e-01 1.42921649e-01] [7.74656574e-01 9.30105133e-01 8.32768365e-01] [2.25343426e-01 6.98948670e-02 8.32768365e-01] [7.25343426e-01 4.30105133e-01 1.67231635e-01] [2.74656574e-01 5.69894867e-01 1.67231635e-01] [2.74656574e-01 4.30105133e-01 3.32768365e-01] [7.25343426e-01 5.69894867e-01 3.32768365e-01] [2.25343426e-01 9.30105133e-01 6.67231635e-01] [7.74656574e-01 6.98948670e-02 6.67231635e-01] [2.25343426e-01 6.98948670e-02 1.67231635e-01] [7.74656574e-01 9.30105133e-01 1.67231635e-01] [2.74656574e-01 5.69894867e-01 8.32768365e-01] [7.25343426e-01 4.30105133e-01 8.32768365e-01] [7.25343426e-01 5.69894867e-01 6.67231635e-01] [2.74656574e-01 4.30105133e-01 6.67231635e-01] [7.74656574e-01 6.98948670e-02 3.32768365e-01] [2.25343426e-01 9.30105133e-01 3.32768365e-01] [1.67299905e-01 8.89940502e-17 2.50000000e-01] [8.32700095e-01 8.89940502e-17 2.50000000e-01] [3.32700095e-01 5.00000000e-01 7.50000000e-01] [6.67299905e-01 5.00000000e-01 7.50000000e-01] [8.32700095e-01 8.89940502e-17 7.50000000e-01] [1.67299905e-01 8.89940502e-17 7.50000000e-01] [6.67299905e-01 5.00000000e-01 2.50000000e-01] [3.32700095e-01 5.00000000e-01 2.50000000e-01] [6.29991369e-01 1.39255727e-01 1.30819593e-36] [3.70008631e-01 8.60744273e-01 4.11015853e-36] [8.70008631e-01 6.39255727e-01 0.00000000e+00] [1.29991369e-01 3.60744273e-01 7.38032449e-36] [1.29991369e-01 6.39255727e-01 5.00000000e-01] [8.70008631e-01 3.60744273e-01 5.00000000e-01] [3.70008631e-01 1.39255727e-01 5.00000000e-01] [6.29991369e-01 8.60744273e-01 5.00000000e-01] [5.28136250e-01 3.69415292e-01 0.00000000e+00] [4.71863750e-01 6.30584708e-01 5.37757169e-36] [9.71863750e-01 8.69415292e-01 0.00000000e+00] [2.81362498e-02 1.30584708e-01 7.13568262e-36] [2.81362498e-02 8.69415292e-01 5.00000000e-01] [9.71863750e-01 1.30584708e-01 5.00000000e-01] [4.71863750e-01 3.69415292e-01 5.00000000e-01] [5.28136250e-01 6.30584708e-01 5.00000000e-01] [3.68020419e-01 1.60889660e-01 0.00000000e+00] [6.31979581e-01 8.39110340e-01 5.48536486e-36] [1.31979581e-01 6.60889660e-01 0.00000000e+00] [8.68020419e-01 3.39110340e-01 4.54485261e-36] [8.68020419e-01 6.60889660e-01 5.00000000e-01] [1.31979581e-01 3.39110340e-01 5.00000000e-01] [6.31979581e-01 1.60889660e-01 5.00000000e-01] [3.68020419e-01 8.39110340e-01 5.00000000e-01]] cellpar = Cell([[8.80929333637448, 5.309208528158054e-36, 0.0], [6.222742874797831e-36, 9.260888808894922, 0.0], [0.0, 0.0, 7.313855106480183]]) forces = [[ 2.72471497e-03 1.97456635e-02 0.00000000e+00] [-2.72471497e-03 -1.97456635e-02 0.00000000e+00] [-2.72471497e-03 1.97456635e-02 0.00000000e+00] [ 2.72471497e-03 -1.97456635e-02 0.00000000e+00] [ 2.72471497e-03 1.97456635e-02 0.00000000e+00] [-2.72471497e-03 -1.97456635e-02 0.00000000e+00] [-2.72471497e-03 1.97456635e-02 0.00000000e+00] [ 2.72471497e-03 -1.97456635e-02 0.00000000e+00] [ 3.28250152e-07 -9.67973063e-06 0.00000000e+00] [-3.28250152e-07 9.67973063e-06 0.00000000e+00] [-3.28250152e-07 -9.67973063e-06 0.00000000e+00] [ 3.28250152e-07 9.67973063e-06 0.00000000e+00] [ 3.28250152e-07 -9.67973063e-06 0.00000000e+00] [-3.28250152e-07 9.67973063e-06 0.00000000e+00] [-3.28250152e-07 -9.67973063e-06 0.00000000e+00] [ 3.28250152e-07 9.67973063e-06 0.00000000e+00] [-1.07499989e-05 -2.07688539e-05 0.00000000e+00] [ 1.07499989e-05 2.07688539e-05 0.00000000e+00] [ 1.07499989e-05 -2.07688539e-05 0.00000000e+00] [-1.07499989e-05 2.07688539e-05 0.00000000e+00] [-1.07499989e-05 -2.07688539e-05 0.00000000e+00] [ 1.07499989e-05 2.07688539e-05 0.00000000e+00] [ 1.07499989e-05 -2.07688539e-05 0.00000000e+00] [-1.07499989e-05 2.07688539e-05 0.00000000e+00] [-1.12140050e-03 2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 -2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 -2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 -2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 -2.21509930e-03 -2.11846761e-03] [ 1.12140050e-03 -2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 -2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 -2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 2.21509930e-03 -2.11846761e-03] [-1.12140050e-03 -2.21509930e-03 2.11846761e-03] [ 1.12140050e-03 2.21509930e-03 2.11846761e-03] [-1.20795817e-02 6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 -6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 6.43973187e-03 1.09029390e-02] [-1.20795817e-02 -6.43973187e-03 1.09029390e-02] [-1.20795817e-02 6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 -6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 6.43973187e-03 1.09029390e-02] [-1.20795817e-02 -6.43973187e-03 1.09029390e-02] [ 1.20795817e-02 -6.43973187e-03 1.09029390e-02] [-1.20795817e-02 6.43973187e-03 1.09029390e-02] [-1.20795817e-02 -6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 -6.43973187e-03 1.09029390e-02] [-1.20795817e-02 6.43973187e-03 1.09029390e-02] [-1.20795817e-02 -6.43973187e-03 -1.09029390e-02] [ 1.20795817e-02 6.43973187e-03 -1.09029390e-02] [ 4.79610748e-02 2.89053092e-38 -2.95404255e-27] [-4.79610748e-02 -2.89053092e-38 0.00000000e+00] [-4.79610748e-02 -2.89053092e-38 -5.90808510e-27] [ 4.79610748e-02 2.89053092e-38 -1.18161702e-26] [-4.79610748e-02 -2.89053092e-38 -1.77242553e-26] [ 4.79610748e-02 2.89053092e-38 -1.47702128e-26] [ 4.79610748e-02 2.89053092e-38 2.95404255e-26] [-4.79610748e-02 -2.89053092e-38 0.00000000e+00] [-6.13481033e-04 1.44678176e-03 0.00000000e+00] [ 6.13481033e-04 -1.44678176e-03 0.00000000e+00] [ 6.13481033e-04 1.44678176e-03 0.00000000e+00] [-6.13481033e-04 -1.44678176e-03 0.00000000e+00] [-6.13481033e-04 1.44678176e-03 0.00000000e+00] [ 6.13481033e-04 -1.44678176e-03 0.00000000e+00] [ 6.13481033e-04 1.44678176e-03 0.00000000e+00] [-6.13481033e-04 -1.44678176e-03 0.00000000e+00] [-8.75862814e-02 -7.71611135e-02 0.00000000e+00] [ 8.75862814e-02 7.71611135e-02 0.00000000e+00] [ 8.75862814e-02 -7.71611135e-02 0.00000000e+00] [-8.75862814e-02 7.71611135e-02 0.00000000e+00] [-8.75862814e-02 -7.71611135e-02 0.00000000e+00] [ 8.75862814e-02 7.71611135e-02 0.00000000e+00] [ 8.75862814e-02 -7.71611135e-02 0.00000000e+00] [-8.75862814e-02 7.71611135e-02 0.00000000e+00] [ 4.58186966e-05 -1.75897373e-04 0.00000000e+00] [-4.58186966e-05 1.75897373e-04 0.00000000e+00] [-4.58186966e-05 -1.75897373e-04 0.00000000e+00] [ 4.58186966e-05 1.75897373e-04 0.00000000e+00] [ 4.58186966e-05 -1.75897373e-04 0.00000000e+00] [-4.58186966e-05 1.75897373e-04 0.00000000e+00] [-4.58186966e-05 -1.75897373e-04 0.00000000e+00] [ 4.58186966e-05 1.75897373e-04 0.00000000e+00]] stress = [-1.23225192e-03 -2.87281494e-04 -2.03086881e-03 0.00000000e+00 0.00000000e+00 7.73564770e-32] energy per atom = -4.246144406088416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0