element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D3_mP76_14_2e_8e_6e_3e 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', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9569', '1.7206083', '2.1102071', '132.882', '0.84992275', '0.92035537', '0.1444291', '0.962181', '0.83008692', '0.043092705', '0.59791889', '0.85539854', '0.15964054', '0.53741868', '0.8141208', '0.026765715', '0.87246185', '0.99939667', '0.27643151', '0.14600579', '0.011827624', '0.2899805', '0.06259851', '0.6627052', '0.07508879', '0.95516801', '0.71520272', '0.14250986', '0.99456703', '0.92288307', '0.93695448', '0.94548202', '0.77819132', '0.90657665', '0.99784869', '0.84304374', '0.96413235', '0.96631745', '0.72515852', '0.077772184', '0.93725933', '0.92209044', '0.086211877', '0.95200989', '0.99344017', '0.23717793', '0.6538394', '0.8532572', '0.1102447', '0.60420545', '0.9491863', '0.3342471', '0.59854607', '0.8560867', '0.29023983', '0.71684794', '0.032622826', '0.33252802', '0.50381398', '0.95948905', '0.37931986'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.56106455 0.92035537 0.70549365] [0.87599559 0.83008692 0.91908829] [0.27863781 0.85539854 0.43827835] [0.48388725 0.8141208 0.51065297] [0.31959883 0.99939667 0.59603034] [0.56604479 0.01182762 0.85602529] [0.91242093 0.6627052 0.98750972] [0.67014829 0.71520272 0.81265815] [0.12065807 0.92288307 0.05761255] [0.13232872 0.77819132 0.03890537] [0.06958399 0.84304374 0.03371634] [0.81077308 0.72515852 0.88854527] [0.76483558 0.92209044 0.85104745] [0.47765403 0.99344017 0.71483196] [0.43335 0.8532572 0.5435947 ] [0.93571125 0.9491863 0.26995835] [0.01806641 0.8560867 0.30830624] [0.0517919 0.03262283 0.38431992] [0.74517426 0.95948905 0.12449412]] spacegroup = 14 cell = [[11.1766, 0, 0], [0, 11.9701, 0], [-9.2886992535943, 0, 6.6958208179637]] ========================================= Step Time Energy fmax BFGS: 0 15:11:43 -303.175541 16.885661 BFGS: 1 15:11:43 -307.272275 6.175528 BFGS: 2 15:11:44 -309.173818 5.349974 BFGS: 3 15:11:44 -311.081412 2.735972 BFGS: 4 15:11:44 -311.409174 16.856146 BFGS: 5 15:11:45 -309.526591 15.683527 BFGS: 6 15:11:45 -312.585054 5.006940 BFGS: 7 15:11:45 -312.932167 7.202537 BFGS: 8 15:11:45 -313.855716 2.807390 BFGS: 9 15:11:45 -314.490104 6.043984 BFGS: 10 15:11:45 -315.397710 5.733158 BFGS: 11 15:11:46 -313.696970 13.835935 BFGS: 12 15:11:46 -316.163723 5.925183 BFGS: 13 15:11:46 -317.079005 4.311294 BFGS: 14 15:11:46 -317.617299 3.874063 BFGS: 15 15:11:47 -317.258289 21.051406 BFGS: 16 15:11:47 -317.316377 9.742051 BFGS: 17 15:11:48 -317.275649 4.849090 BFGS: 18 15:11:48 -317.800254 3.708899 BFGS: 19 15:11:48 -317.878991 4.180007 BFGS: 20 15:11:49 -318.112559 4.201922 BFGS: 21 15:11:49 -318.156389 2.945914 BFGS: 22 15:11:49 -318.249347 1.500929 BFGS: 23 15:11:50 -318.308203 3.563957 BFGS: 24 15:11:50 -318.385417 2.591006 BFGS: 25 15:11:50 -318.537570 2.578346 BFGS: 26 15:11:51 -318.665591 1.710973 BFGS: 27 15:11:51 -318.730705 1.231578 BFGS: 28 15:11:52 -318.839058 2.930680 BFGS: 29 15:11:52 -318.957347 1.156515 BFGS: 30 15:11:52 -319.028828 1.779421 BFGS: 31 15:11:53 -319.103517 1.124174 BFGS: 32 15:11:53 -319.179591 1.111330 BFGS: 33 15:11:54 -319.231188 1.320709 BFGS: 34 15:11:54 -319.286306 1.497672 BFGS: 35 15:11:54 -319.352255 1.068577 BFGS: 36 15:11:55 -319.440609 0.629418 BFGS: 37 15:11:55 -319.484497 0.927809 BFGS: 38 15:11:55 -319.534446 0.377992 BFGS: 39 15:11:56 -319.576520 0.869578 BFGS: 40 15:11:56 -319.602923 0.461415 BFGS: 41 15:11:56 -319.608369 1.597066 BFGS: 42 15:11:57 -319.640084 0.434216 BFGS: 43 15:11:57 -319.659879 0.585504 BFGS: 44 15:11:57 -319.686762 0.691609 BFGS: 45 15:11:58 -319.707157 1.193434 BFGS: 46 15:11:58 -319.729399 0.553841 BFGS: 47 15:11:59 -319.744867 1.259824 BFGS: 48 15:11:59 -319.762255 0.400957 BFGS: 49 15:12:00 -319.779654 0.973022 BFGS: 50 15:12:00 -319.804452 0.340399 BFGS: 51 15:12:01 -319.828057 1.143437 BFGS: 52 15:12:01 -319.851116 0.671204 BFGS: 53 15:12:01 -319.877486 0.695078 BFGS: 54 15:12:02 -319.905224 0.781374 BFGS: 55 15:12:03 -319.935745 0.922335 BFGS: 56 15:12:03 -319.966883 1.033753 BFGS: 57 15:12:03 -319.989817 1.018244 BFGS: 58 15:12:04 -320.033663 0.654501 BFGS: 59 15:12:04 -320.071038 0.959657 BFGS: 60 15:12:04 -320.133010 1.113817 BFGS: 61 15:12:04 -320.199114 0.793404 BFGS: 62 15:12:05 -320.247364 1.725205 BFGS: 63 15:12:05 -320.349940 1.358845 BFGS: 64 15:12:05 -320.434018 1.316707 BFGS: 65 15:12:06 -320.535591 3.054623 BFGS: 66 15:12:06 -320.611397 2.530383 BFGS: 67 15:12:07 -320.663927 1.340531 BFGS: 68 15:12:07 -320.647295 1.404845 BFGS: 69 15:12:08 -320.739981 0.750464 BFGS: 70 15:12:09 -320.767720 0.624884 BFGS: 71 15:12:10 -320.813446 1.841473 BFGS: 72 15:12:10 -320.874868 1.147998 BFGS: 73 15:12:11 -320.942085 1.412300 BFGS: 74 15:12:12 -321.022109 0.630771 BFGS: 75 15:12:12 -321.091253 0.634672 BFGS: 76 15:12:12 -321.164312 0.575388 BFGS: 77 15:12:13 -321.256840 0.979740 BFGS: 78 15:12:13 -321.300644 1.352822 BFGS: 79 15:12:14 -321.379044 0.914687 BFGS: 80 15:12:14 -321.466562 2.246510 BFGS: 81 15:12:14 -321.554766 0.810815 BFGS: 82 15:12:15 -321.624454 1.349212 BFGS: 83 15:12:15 -321.686921 1.467856 BFGS: 84 15:12:15 -321.748905 1.327649 BFGS: 85 15:12:16 -321.787836 1.646403 BFGS: 86 15:12:17 -321.842222 1.110034 BFGS: 87 15:12:17 -321.871409 1.314310 BFGS: 88 15:12:17 -321.905902 1.152206 BFGS: 89 15:12:18 -321.937153 1.170700 BFGS: 90 15:12:18 -321.974146 0.923207 BFGS: 91 15:12:19 -322.016855 0.888644 BFGS: 92 15:12:19 -322.056592 0.696902 BFGS: 93 15:12:19 -322.090796 0.697929 BFGS: 94 15:12:20 -322.121853 0.722718 BFGS: 95 15:12:20 -322.141600 0.687021 BFGS: 96 15:12:20 -322.171217 0.817509 BFGS: 97 15:12:21 -322.199440 0.823040 BFGS: 98 15:12:21 -322.274657 0.807385 BFGS: 99 15:12:22 -322.320894 0.873764 BFGS: 100 15:12:22 -322.364662 0.877442 BFGS: 101 15:12:22 -322.407048 0.847771 BFGS: 102 15:12:22 -322.437062 0.833667 BFGS: 103 15:12:23 -322.476580 0.795536 BFGS: 104 15:12:23 -322.525855 0.763566 BFGS: 105 15:12:23 -322.563131 0.698395 BFGS: 106 15:12:24 -322.600803 0.660309 BFGS: 107 15:12:25 -322.636039 0.629289 BFGS: 108 15:12:25 -322.668725 0.661956 BFGS: 109 15:12:25 -322.705551 0.653001 BFGS: 110 15:12:26 -322.740688 0.609133 BFGS: 111 15:12:26 -322.771135 0.499905 BFGS: 112 15:12:26 -322.801418 0.574965 BFGS: 113 15:12:27 -322.838640 0.649621 BFGS: 114 15:12:27 -322.883078 0.592643 BFGS: 115 15:12:28 -322.926796 0.553127 BFGS: 116 15:12:28 -322.996668 0.492595 BFGS: 117 15:12:28 -323.049238 0.629453 BFGS: 118 15:12:29 -323.117853 0.679235 BFGS: 119 15:12:29 -323.178865 0.889462 BFGS: 120 15:12:29 -323.248126 0.937552 BFGS: 121 15:12:30 -323.372718 1.540816 BFGS: 122 15:12:30 -323.467244 2.823552 BFGS: 123 15:12:30 -323.645712 4.283274 BFGS: 124 15:12:30 -323.721501 3.682293 BFGS: 125 15:12:30 -323.926536 3.838951 BFGS: 126 15:12:30 -324.186299 5.757429 BFGS: 127 15:12:31 -324.584202 6.148624 BFGS: 128 15:12:31 -324.884728 5.748833 BFGS: 129 15:12:31 -325.198283 3.780940 BFGS: 130 15:12:31 -325.422589 1.815187 BFGS: 131 15:12:31 -325.593760 3.869154 BFGS: 132 15:12:31 -325.726764 1.243066 BFGS: 133 15:12:31 -325.855631 1.370548 BFGS: 134 15:12:31 -325.987992 1.799593 BFGS: 135 15:12:31 -326.076471 2.546089 BFGS: 136 15:12:31 -326.112320 2.391365 BFGS: 137 15:12:32 -326.212638 2.397870 BFGS: 138 15:12:32 -326.284114 2.138634 BFGS: 139 15:12:32 -326.392684 1.555312 BFGS: 140 15:12:32 -326.419825 1.425501 BFGS: 141 15:12:32 -326.454694 1.312369 BFGS: 142 15:12:32 -326.488972 1.205331 BFGS: 143 15:12:32 -326.506526 1.171503 BFGS: 144 15:12:32 -326.527236 0.998326 BFGS: 145 15:12:32 -326.547166 0.908463 BFGS: 146 15:12:32 -326.568478 0.737526 BFGS: 147 15:12:33 -326.584387 0.676839 BFGS: 148 15:12:33 -326.598005 0.617600 BFGS: 149 15:12:33 -326.611222 0.612799 BFGS: 150 15:12:33 -326.626204 0.597596 BFGS: 151 15:12:33 -326.648690 0.591685 BFGS: 152 15:12:33 -326.677475 0.560610 BFGS: 153 15:12:34 -326.710089 0.472301 BFGS: 154 15:12:34 -326.717503 0.493387 BFGS: 155 15:12:35 -326.734337 0.484377 BFGS: 156 15:12:35 -326.756700 0.410938 BFGS: 157 15:12:35 -326.790753 0.381080 BFGS: 158 15:12:35 -326.821343 0.345463 BFGS: 159 15:12:36 -326.848968 0.496695 BFGS: 160 15:12:36 -326.878314 0.625042 BFGS: 161 15:12:36 -326.902937 0.707956 BFGS: 162 15:12:37 -326.932622 0.757209 BFGS: 163 15:12:37 -326.953756 0.761484 BFGS: 164 15:12:38 -326.976987 0.733357 BFGS: 165 15:12:38 -326.998810 0.665547 BFGS: 166 15:12:39 -327.017518 0.582562 BFGS: 167 15:12:39 -327.034593 0.495013 BFGS: 168 15:12:40 -327.056684 0.342085 BFGS: 169 15:12:40 -327.067487 0.537476 BFGS: 170 15:12:40 -327.085093 0.473119 BFGS: 171 15:12:41 -327.095617 0.485440 BFGS: 172 15:12:41 -327.105798 0.411126 BFGS: 173 15:12:41 -327.117618 0.246793 BFGS: 174 15:12:41 -327.125238 0.153729 BFGS: 175 15:12:41 -327.142199 0.158437 BFGS: 176 15:12:41 -327.152352 0.222775 BFGS: 177 15:12:41 -327.162716 0.282975 BFGS: 178 15:12:41 -327.174816 0.342186 BFGS: 179 15:12:41 -327.189323 0.357507 BFGS: 180 15:12:42 -327.201941 0.392413 BFGS: 181 15:12:42 -327.215772 0.402625 BFGS: 182 15:12:42 -327.229509 0.427072 BFGS: 183 15:12:42 -327.242785 0.449172 BFGS: 184 15:12:42 -327.258074 0.457395 BFGS: 185 15:12:42 -327.270102 0.455269 BFGS: 186 15:12:42 -327.285188 0.453928 BFGS: 187 15:12:42 -327.295272 0.425291 BFGS: 188 15:12:42 -327.312329 0.420540 BFGS: 189 15:12:43 -327.320614 0.372582 BFGS: 190 15:12:43 -327.330558 0.350754 BFGS: 191 15:12:43 -327.338939 0.356643 BFGS: 192 15:12:43 -327.348816 0.332024 BFGS: 193 15:12:43 -327.358424 0.322303 BFGS: 194 15:12:43 -327.370331 0.311729 BFGS: 195 15:12:43 -327.392215 0.269600 BFGS: 196 15:12:43 -327.399468 0.250046 BFGS: 197 15:12:43 -327.410962 0.220842 BFGS: 198 15:12:44 -327.420087 0.210174 BFGS: 199 15:12:44 -327.429136 0.188319 BFGS: 200 15:12:44 -327.439973 0.195636 BFGS: 201 15:12:44 -327.447870 0.204662 BFGS: 202 15:12:44 -327.455615 0.212884 BFGS: 203 15:12:44 -327.468083 0.432871 BFGS: 204 15:12:44 -327.473812 0.603489 BFGS: 205 15:12:45 -327.483796 0.348998 BFGS: 206 15:12:45 -327.488094 0.195253 BFGS: 207 15:12:45 -327.505834 0.294310 BFGS: 208 15:12:45 -327.520183 0.326879 BFGS: 209 15:12:45 -327.535518 0.323642 BFGS: 210 15:12:45 -327.554208 0.500194 BFGS: 211 15:12:45 -327.569213 0.446314 BFGS: 212 15:12:45 -327.586388 0.214587 BFGS: 213 15:12:45 -327.597603 0.236154 BFGS: 214 15:12:46 -327.614182 0.353740 BFGS: 215 15:12:46 -327.628324 0.324811 BFGS: 216 15:12:46 -327.630349 0.320768 BFGS: 217 15:12:46 -327.643183 0.339112 BFGS: 218 15:12:46 -327.658775 0.351190 BFGS: 219 15:12:46 -327.666631 0.357701 BFGS: 220 15:12:46 -327.676076 0.363488 BFGS: 221 15:12:46 -327.686871 0.363603 BFGS: 222 15:12:46 -327.698237 0.365288 BFGS: 223 15:12:47 -327.707830 0.362032 BFGS: 224 15:12:47 -327.719030 0.360935 BFGS: 225 15:12:47 -327.728776 0.358303 BFGS: 226 15:12:47 -327.739504 0.361608 BFGS: 227 15:12:47 -327.752949 0.364301 BFGS: 228 15:12:47 -327.762631 0.367278 BFGS: 229 15:12:47 -327.771675 0.369588 BFGS: 230 15:12:47 -327.781453 0.371351 BFGS: 231 15:12:48 -327.789819 0.372830 BFGS: 232 15:12:48 -327.799641 0.373152 BFGS: 233 15:12:48 -327.815864 0.374028 BFGS: 234 15:12:48 -327.818896 0.363694 BFGS: 235 15:12:49 -327.834835 0.367731 BFGS: 236 15:12:49 -327.837606 0.362415 BFGS: 237 15:12:49 -327.848347 0.363318 BFGS: 238 15:12:49 -327.864143 0.362731 BFGS: 239 15:12:50 -327.859267 0.357624 BFGS: 240 15:12:50 -327.875039 0.355281 BFGS: 241 15:12:50 -327.878269 0.348953 BFGS: 242 15:12:51 -327.887655 0.346650 BFGS: 243 15:12:51 -327.903475 0.349933 BFGS: 244 15:12:51 -327.906226 0.337764 BFGS: 245 15:12:51 -327.926656 0.361983 BFGS: 246 15:12:52 -327.931750 0.331090 BFGS: 247 15:12:52 -327.939508 0.328961 BFGS: 248 15:12:52 -327.955133 0.378215 BFGS: 249 15:12:52 -327.960255 0.319395 BFGS: 250 15:12:53 -327.977571 0.389304 BFGS: 251 15:12:53 -327.980171 0.308569 BFGS: 252 15:12:53 -327.997641 0.308397 BFGS: 253 15:12:54 -328.013193 0.398437 BFGS: 254 15:12:54 -328.017188 0.303955 BFGS: 255 15:12:54 -328.032544 0.405200 BFGS: 256 15:12:54 -328.036275 0.296958 BFGS: 257 15:12:55 -328.052756 0.409750 BFGS: 258 15:12:55 -328.061242 0.397604 BFGS: 259 15:12:55 -328.065851 0.302916 BFGS: 260 15:12:56 -328.080419 0.396070 BFGS: 261 15:12:56 -328.097971 0.400223 BFGS: 262 15:12:56 -328.110365 0.385256 BFGS: 263 15:12:57 -328.114723 0.393042 BFGS: 264 15:12:57 -328.121844 0.364915 BFGS: 265 15:12:57 -328.135855 0.380081 BFGS: 266 15:12:57 -328.143645 0.347293 BFGS: 267 15:12:58 -328.149674 0.355872 BFGS: 268 15:12:58 -328.155758 0.311370 BFGS: 269 15:12:58 -328.161203 0.322206 BFGS: 270 15:12:58 -328.167112 0.262202 BFGS: 271 15:12:59 -328.185778 0.279339 BFGS: 272 15:12:59 -328.192048 0.201108 BFGS: 273 15:12:59 -328.206368 0.225965 BFGS: 274 15:13:00 -328.211707 0.190819 BFGS: 275 15:13:00 -328.218804 0.172968 BFGS: 276 15:13:00 -328.228591 0.323483 BFGS: 277 15:13:00 -328.234366 0.174278 BFGS: 278 15:13:01 -328.243043 0.326922 BFGS: 279 15:13:01 -328.248378 0.261397 BFGS: 280 15:13:01 -328.252470 0.292176 BFGS: 281 15:13:01 -328.256748 0.287567 BFGS: 282 15:13:02 -328.260870 0.294274 BFGS: 283 15:13:02 -328.265131 0.289488 BFGS: 284 15:13:02 -328.270728 0.290048 BFGS: 285 15:13:02 -328.269064 0.302700 BFGS: 286 15:13:02 -328.273344 0.309589 BFGS: 287 15:13:02 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9845 15:44:17 -328.868291 0.146349 BFGS: 9846 15:44:17 -328.854938 0.179995 BFGS: 9847 15:44:17 -328.855831 0.180653 BFGS: 9848 15:44:17 -328.867427 0.148960 BFGS: 9849 15:44:17 -328.868293 0.146277 BFGS: 9850 15:44:17 -328.854936 0.179987 BFGS: 9851 15:44:17 -328.855829 0.180652 BFGS: 9852 15:44:17 -328.867429 0.148949 BFGS: 9853 15:44:17 -328.868295 0.146057 BFGS: 9854 15:44:18 -328.854934 0.179976 BFGS: 9855 15:44:18 -328.855830 0.180651 BFGS: 9856 15:44:18 -328.867429 0.148945 BFGS: 9857 15:44:18 -328.868295 0.146109 BFGS: 9858 15:44:18 -328.854934 0.179973 BFGS: 9859 15:44:18 -328.855829 0.180652 BFGS: 9860 15:44:18 -328.867429 0.148940 BFGS: 9861 15:44:19 -328.863996 0.119009 BFGS: 9862 15:44:19 -328.867888 0.148779 BFGS: 9863 15:44:19 -328.868099 0.148140 BFGS: 9864 15:44:19 -328.855084 0.179606 BFGS: 9865 15:44:19 -328.863337 0.120628 BFGS: 9866 15:44:19 -328.867585 0.152494 BFGS: 9867 15:44:20 -328.868138 0.146888 BFGS: 9868 15:44:20 -328.855045 0.180736 BFGS: 9869 15:44:20 -328.863300 0.120824 BFGS: 9870 15:44:20 -328.867649 0.152563 BFGS: 9871 15:44:20 -328.868181 0.146849 BFGS: 9872 15:44:20 -328.855005 0.180683 BFGS: 9873 15:44:20 -328.863261 0.120975 BFGS: 9874 15:44:20 -328.867286 0.149239 BFGS: 9875 15:44:21 -328.868202 0.146864 BFGS: 9876 15:44:21 -328.854993 0.180618 BFGS: 9877 15:44:21 -328.855900 0.180787 BFGS: 9878 15:44:21 -328.867326 0.149375 BFGS: 9879 15:44:21 -328.868218 0.146874 BFGS: 9880 15:44:22 -328.854990 0.180370 BFGS: 9881 15:44:22 -328.855890 0.180762 BFGS: 9882 15:44:22 -328.867345 0.149326 BFGS: 9883 15:44:22 -328.868231 0.146822 BFGS: 9884 15:44:22 -328.854985 0.180280 BFGS: 9885 15:44:22 -328.855882 0.180737 BFGS: 9886 15:44:22 -328.867360 0.149270 BFGS: 9887 15:44:22 -328.868241 0.146774 BFGS: 9888 15:44:23 -328.854980 0.180220 BFGS: 9889 15:44:23 -328.855874 0.180718 BFGS: 9890 15:44:23 -328.867372 0.149220 BFGS: 9891 15:44:23 -328.868250 0.146729 BFGS: 9892 15:44:23 -328.854974 0.180174 BFGS: 9893 15:44:23 -328.855868 0.180703 BFGS: 9894 15:44:23 -328.867382 0.149175 BFGS: 9895 15:44:23 -328.868257 0.146685 BFGS: 9896 15:44:23 -328.854969 0.180137 BFGS: 9897 15:44:24 -328.855861 0.180692 BFGS: 9898 15:44:24 -328.867391 0.149138 BFGS: 9899 15:44:24 -328.868264 0.146644 BFGS: 9900 15:44:24 -328.854963 0.180105 BFGS: 9901 15:44:24 -328.855856 0.180683 BFGS: 9902 15:44:24 -328.867398 0.149104 BFGS: 9903 15:44:24 -328.868269 0.146604 BFGS: 9904 15:44:24 -328.854958 0.180082 BFGS: 9905 15:44:24 -328.855851 0.180675 BFGS: 9906 15:44:24 -328.867404 0.149074 BFGS: 9907 15:44:25 -328.868274 0.146565 BFGS: 9908 15:44:25 -328.854954 0.180061 BFGS: 9909 15:44:25 -328.855846 0.180669 BFGS: 9910 15:44:25 -328.867410 0.149048 BFGS: 9911 15:44:25 -328.868279 0.146526 BFGS: 9912 15:44:25 -328.854950 0.180042 BFGS: 9913 15:44:25 -328.855842 0.180664 BFGS: 9914 15:44:25 -328.867414 0.149025 BFGS: 9915 15:44:25 -328.868283 0.146487 BFGS: 9916 15:44:26 -328.854946 0.180027 BFGS: 9917 15:44:26 -328.855839 0.180660 BFGS: 9918 15:44:26 -328.867419 0.149007 BFGS: 9919 15:44:26 -328.868286 0.146447 BFGS: 9920 15:44:26 -328.854943 0.180014 BFGS: 9921 15:44:26 -328.855836 0.180657 BFGS: 9922 15:44:26 -328.867422 0.148989 BFGS: 9923 15:44:26 -328.868289 0.146403 BFGS: 9924 15:44:26 -328.854940 0.180004 BFGS: 9925 15:44:26 -328.855833 0.180654 BFGS: 9926 15:44:27 -328.867425 0.148974 BFGS: 9927 15:44:27 -328.868291 0.146352 BFGS: 9928 15:44:27 -328.854938 0.179994 BFGS: 9929 15:44:27 -328.855831 0.180652 BFGS: 9930 15:44:27 -328.867427 0.148961 BFGS: 9931 15:44:27 -328.868293 0.146284 BFGS: 9932 15:44:27 -328.854936 0.179986 BFGS: 9933 15:44:27 -328.855830 0.180651 BFGS: 9934 15:44:27 -328.867429 0.148952 BFGS: 9935 15:44:28 -328.863996 0.119017 BFGS: 9936 15:44:28 -328.867888 0.148787 BFGS: 9937 15:44:28 -328.868099 0.148146 BFGS: 9938 15:44:28 -328.855085 0.179612 BFGS: 9939 15:44:28 -328.863337 0.120633 BFGS: 9940 15:44:28 -328.867585 0.152504 BFGS: 9941 15:44:28 -328.868138 0.146894 BFGS: 9942 15:44:28 -328.855045 0.180739 BFGS: 9943 15:44:28 -328.863300 0.120827 BFGS: 9944 15:44:29 -328.867649 0.152572 BFGS: 9945 15:44:29 -328.868181 0.146854 BFGS: 9946 15:44:29 -328.855005 0.180689 BFGS: 9947 15:44:29 -328.863261 0.120976 BFGS: 9948 15:44:29 -328.867286 0.149247 BFGS: 9949 15:44:29 -328.868202 0.146870 BFGS: 9950 15:44:29 -328.854993 0.180625 BFGS: 9951 15:44:29 -328.855900 0.180785 BFGS: 9952 15:44:30 -328.867326 0.149382 BFGS: 9953 15:44:30 -328.868218 0.146879 BFGS: 9954 15:44:30 -328.854990 0.180376 BFGS: 9955 15:44:30 -328.855890 0.180761 BFGS: 9956 15:44:30 -328.867345 0.149332 BFGS: 9957 15:44:30 -328.868231 0.146827 BFGS: 9958 15:44:30 -328.854985 0.180284 BFGS: 9959 15:44:30 -328.855882 0.180735 BFGS: 9960 15:44:31 -328.867360 0.149277 BFGS: 9961 15:44:31 -328.868241 0.146779 BFGS: 9962 15:44:31 -328.854980 0.180225 BFGS: 9963 15:44:31 -328.855874 0.180717 BFGS: 9964 15:44:31 -328.867372 0.149225 BFGS: 9965 15:44:31 -328.868250 0.146733 BFGS: 9966 15:44:31 -328.854974 0.180179 BFGS: 9967 15:44:31 -328.855868 0.180703 BFGS: 9968 15:44:32 -328.867382 0.149183 BFGS: 9969 15:44:32 -328.868257 0.146689 BFGS: 9970 15:44:32 -328.854969 0.180141 BFGS: 9971 15:44:32 -328.855861 0.180691 BFGS: 9972 15:44:32 -328.867391 0.149144 BFGS: 9973 15:44:32 -328.868264 0.146648 BFGS: 9974 15:44:32 -328.854963 0.180110 BFGS: 9975 15:44:32 -328.855856 0.180682 BFGS: 9976 15:44:32 -328.867398 0.149109 BFGS: 9977 15:44:33 -328.868269 0.146608 BFGS: 9978 15:44:33 -328.854959 0.180084 BFGS: 9979 15:44:33 -328.855851 0.180675 BFGS: 9980 15:44:33 -328.867404 0.149081 BFGS: 9981 15:44:33 -328.868274 0.146569 BFGS: 9982 15:44:33 -328.854954 0.180064 BFGS: 9983 15:44:33 -328.855846 0.180668 BFGS: 9984 15:44:33 -328.867410 0.149053 BFGS: 9985 15:44:33 -328.868279 0.146530 BFGS: 9986 15:44:34 -328.854950 0.180044 BFGS: 9987 15:44:34 -328.855842 0.180663 BFGS: 9988 15:44:34 -328.867414 0.149029 BFGS: 9989 15:44:34 -328.868283 0.146491 BFGS: 9990 15:44:34 -328.854946 0.180029 BFGS: 9991 15:44:34 -328.855839 0.180659 BFGS: 9992 15:44:34 -328.867419 0.149010 BFGS: 9993 15:44:34 -328.868286 0.146450 BFGS: 9994 15:44:34 -328.854943 0.180018 BFGS: 9995 15:44:35 -328.855836 0.180656 BFGS: 9996 15:44:35 -328.867422 0.148993 BFGS: 9997 15:44:35 -328.868289 0.146406 BFGS: 9998 15:44:35 -328.854940 0.180007 BFGS: 9999 15:44:35 -328.855833 0.180654 BFGS: 10000 15:44:35 -328.867425 0.148977 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1399545571386043 eV/Angstrom Maximum stress component: 0.0009636776113814602 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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'] basis = [[0.54477796 0.92268738 0.66853428] [0.45522204 0.42268738 0.83146572] [0.45522204 0.07731262 0.33146572] [0.54477796 0.57731262 0.16853428] [0.82391998 0.78152487 0.82883668] [0.17608002 0.28152487 0.67116332] [0.17608002 0.21847513 0.17116332] [0.82391998 0.71847513 0.32883668] [0.22070556 0.89572231 0.37407941] [0.77929444 0.39572231 0.12592059] [0.77929444 0.10427769 0.62592059] [0.22070556 0.60427769 0.87407941] [0.41545034 0.77510152 0.43470093] [0.58454966 0.27510152 0.06529907] [0.58454966 0.22489848 0.56529907] [0.41545034 0.72489848 0.93470093] [0.33935526 0.03036284 0.61250764] [0.66064474 0.53036284 0.88749236] [0.66064474 0.96963716 0.38749236] [0.33935526 0.46963716 0.11250764] [0.67292699 0.0758816 0.91039235] [0.32707301 0.5758816 0.58960765] [0.32707301 0.9241184 0.08960765] [0.67292699 0.4241184 0.41039235] [0.85538841 0.56009605 0.86090509] [0.14461159 0.06009605 0.63909491] [0.14461159 0.43990395 0.13909491] [0.85538841 0.93990395 0.36090509] [0.57619359 0.64951056 0.62745397] [0.42380641 0.14951056 0.87254603] [0.42380641 0.35048944 0.37254603] [0.57619359 0.85048944 0.12745397] [0.08571914 0.8886605 0.05747329] [0.91428086 0.3886605 0.44252671] [0.91428086 0.1113395 0.94252671] [0.08571914 0.6113395 0.55747329] [0.11024374 0.67386363 0.01175534] [0.88975626 0.17386363 0.48824466] [0.88975626 0.32613637 0.98824466] [0.11024374 0.82613637 0.51175534] [0.02522904 0.78953653 0.98165932] [0.97477096 0.28953653 0.51834068] [0.97477096 0.21046347 0.01834068] [0.02522904 0.71046347 0.48165932] [0.72076221 0.65180492 0.71679796] [0.27923779 0.15180492 0.78320204] [0.27923779 0.34819508 0.28320204] [0.72076221 0.84819508 0.21679796] [0.73695078 0.89503823 0.80267809] [0.26304922 0.39503823 0.69732191] [0.26304922 0.10496177 0.19732191] [0.73695078 0.60496177 0.30267809] [0.51607493 0.03004063 0.72842217] [0.48392507 0.53004063 0.77157783] [0.48392507 0.96995937 0.27157783] [0.51607493 0.46995937 0.22842217] [0.38574566 0.84655672 0.48198472] [0.61425434 0.34655672 0.01801528] [0.61425434 0.15344328 0.51801528] [0.38574566 0.65344328 0.98198472] [0.97136534 0.02105855 0.26138401] [0.02863466 0.52105855 0.23861599] [0.02863466 0.97894145 0.73861599] [0.97136534 0.47894145 0.76138401] [0.0139674 0.97522231 0.18627269] [0.9860326 0.47522231 0.31372731] [0.9860326 0.02477769 0.81372731] [0.0139674 0.52477769 0.68627269] [0.14045547 0.98180821 0.5067696 ] [0.85954453 0.48180821 0.9932304 ] [0.85954453 0.01819179 0.4932304 ] [0.14045547 0.51819179 0.0067696 ] [0.80755222 0.08339755 0.15041859] [0.19244778 0.58339755 0.34958141] [0.19244778 0.91660245 0.84958141] [0.80755222 0.41660245 0.65041859]] cellpar = Cell([[11.169099804067955, 1.6994022919455203e-18, 0.8656857831230321], [-6.372336405401379e-18, 9.327700949017805, -3.107054459993688e-18], [-8.87875020494276, -1.8506834826036253e-18, 5.503964809306005]]) forces = [[ 5.12073047e-03 -3.99570262e-03 3.67004308e-03] [-5.12073047e-03 -3.99570262e-03 -3.67004308e-03] [-5.12073047e-03 3.99570262e-03 -3.67004308e-03] [ 5.12073047e-03 3.99570262e-03 3.67004308e-03] [-3.40245619e-02 -4.77269446e-02 1.96138981e-02] [ 3.40245619e-02 -4.77269446e-02 -1.96138981e-02] [ 3.40245619e-02 4.77269446e-02 -1.96138981e-02] [-3.40245619e-02 4.77269446e-02 1.96138981e-02] [-3.19468520e-04 3.62768846e-04 -5.95612624e-04] [ 3.19468520e-04 3.62768846e-04 5.95612624e-04] [ 3.19468520e-04 -3.62768846e-04 5.95612624e-04] [-3.19468520e-04 -3.62768846e-04 -5.95612624e-04] [ 5.95085560e-06 -3.54779298e-06 -3.32069389e-06] [-5.95085560e-06 -3.54779298e-06 3.32069389e-06] [-5.95085560e-06 3.54779298e-06 3.32069389e-06] [ 5.95085560e-06 3.54779298e-06 -3.32069389e-06] [ 7.15834377e-05 2.74825939e-05 4.12204257e-05] [-7.15834377e-05 2.74825939e-05 -4.12204257e-05] [-7.15834377e-05 -2.74825939e-05 -4.12204257e-05] [ 7.15834377e-05 -2.74825939e-05 4.12204257e-05] [-1.73684647e-06 5.00512185e-06 2.41258951e-06] [ 1.73684647e-06 5.00512185e-06 -2.41258951e-06] [ 1.73684647e-06 -5.00512185e-06 -2.41258951e-06] [-1.73684647e-06 -5.00512185e-06 2.41258951e-06] [-7.92196925e-05 4.79969286e-03 -5.04482701e-04] [ 7.92196925e-05 4.79969286e-03 5.04482701e-04] [ 7.92196925e-05 -4.79969286e-03 5.04482701e-04] [-7.92196925e-05 -4.79969286e-03 -5.04482701e-04] [ 3.29579956e-03 4.08407868e-03 4.48605696e-03] [-3.29579956e-03 4.08407868e-03 -4.48605696e-03] [-3.29579956e-03 -4.08407868e-03 -4.48605696e-03] [ 3.29579956e-03 -4.08407868e-03 4.48605696e-03] [-6.81587840e-03 -9.54802170e-03 -1.23916088e-02] [ 6.81587840e-03 -9.54802170e-03 1.23916088e-02] [ 6.81587840e-03 9.54802170e-03 1.23916088e-02] [-6.81587840e-03 9.54802170e-03 -1.23916088e-02] [-3.12087146e-03 4.95455266e-03 -1.09695629e-03] [ 3.12087146e-03 4.95455266e-03 1.09695629e-03] [ 3.12087146e-03 -4.95455266e-03 1.09695629e-03] [-3.12087146e-03 -4.95455266e-03 -1.09695629e-03] [-1.14741743e-01 -1.01974968e-01 -4.06662239e-02] [ 1.14741743e-01 -1.01974968e-01 4.06662239e-02] [ 1.14741743e-01 1.01974968e-01 4.06662239e-02] [-1.14741743e-01 1.01974968e-01 -4.06662239e-02] [ 1.18734810e-02 8.53379651e-02 5.09592616e-02] [-1.18734810e-02 8.53379651e-02 -5.09592616e-02] [-1.18734810e-02 -8.53379651e-02 -5.09592616e-02] [ 1.18734810e-02 -8.53379651e-02 5.09592616e-02] [ 5.37391119e-02 -7.47858789e-02 1.65173779e-02] [-5.37391119e-02 -7.47858789e-02 -1.65173779e-02] [-5.37391119e-02 7.47858789e-02 -1.65173779e-02] [ 5.37391119e-02 7.47858789e-02 1.65173779e-02] [-4.76370306e-04 -1.61924762e-04 1.70896795e-04] [ 4.76370306e-04 -1.61924762e-04 -1.70896795e-04] [ 4.76370306e-04 1.61924762e-04 -1.70896795e-04] [-4.76370306e-04 1.61924762e-04 1.70896795e-04] [-3.98869314e-04 -2.17228440e-04 1.42281174e-04] [ 3.98869314e-04 -2.17228440e-04 -1.42281174e-04] [ 3.98869314e-04 2.17228440e-04 -1.42281174e-04] [-3.98869314e-04 2.17228440e-04 1.42281174e-04] [ 1.09301873e-03 -9.74538466e-04 -8.47341886e-04] [-1.09301873e-03 -9.74538466e-04 8.47341886e-04] [-1.09301873e-03 9.74538466e-04 8.47341886e-04] [ 1.09301873e-03 9.74538466e-04 -8.47341886e-04] [-8.43150148e-02 -1.39954557e-01 3.98314348e-02] [ 8.43150148e-02 -1.39954557e-01 -3.98314348e-02] [ 8.43150148e-02 1.39954557e-01 -3.98314348e-02] [-8.43150148e-02 1.39954557e-01 3.98314348e-02] [-1.58690581e-04 2.75566478e-04 -2.03154732e-04] [ 1.58690581e-04 2.75566478e-04 2.03154732e-04] [ 1.58690581e-04 -2.75566478e-04 2.03154732e-04] [-1.58690581e-04 -2.75566478e-04 -2.03154732e-04] [ 4.63122956e-05 2.74773477e-04 2.22806515e-04] [-4.63122956e-05 2.74773477e-04 -2.22806515e-04] [-4.63122956e-05 -2.74773477e-04 -2.22806515e-04] [ 4.63122956e-05 -2.74773477e-04 2.22806515e-04]] stress = [ 2.54145101e-05 -5.52508937e-04 7.25439307e-04 7.87431620e-22 9.63677611e-04 1.61891919e-22] energy per atom = -4.269591429342117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0