element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B20C4D10_oF148_42_ac_2c4e_e_2a4c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8347', '2.7800915', '1.8188082', '0.93840131', '0.33839073', '0.061391907', '0.22768405', '0.4096292', '0.050185408', '0.39178302', '0.34398284', '0.45025328', '0.069526241', '0.880221', '0.28846386', '0.49646561', '0.15411186', '0.45296426', '0.24776536', '0.29397284', '0.85017243', '0.14533571', '0.60358434', '0.65822081', '0.17037621', '0.71520707', '0.8432711', '0.095202445', '0.75044656', '0.64967622', '0.075975104', '0.63590943', '0.75127618', '0.12160557', '0.676437'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.93840131] [0. 0.22768405 0.4096292 ] [0. 0.05018541 0.39178302] [0. 0.34398284 0.45025328] [0.35017243 0.14533571 0.10358434] [0.15822081 0.17037621 0.21520707] [0.3432711 0.09520244 0.25044656] [0.14967622 0.0759751 0.13590943] [0.25127618 0.12160557 0.176437 ] [0. 0. 0.33839073] [0. 0. 0.06139191] [0. 0.56952624 0.380221 ] [0. 0.28846386 0.49646561] [0. 0.15411186 0.45296426] [0. 0.24776536 0.29397284]] spacegroup = 42 cell = [[5.8347, 0, 0], [0, 16.221, 0], [0, 0, 10.6122]] ========================================= Step Time Energy fmax BFGS: 0 00:25:24 -573.748691 36.860498 BFGS: 1 00:25:25 -593.798548 13.728211 BFGS: 2 00:25:26 -599.221240 10.867825 BFGS: 3 00:25:26 -605.624866 7.422253 BFGS: 4 00:25:27 -606.098566 26.719898 BFGS: 5 00:25:29 -609.759245 11.183819 BFGS: 6 00:25:31 -612.289198 13.030369 BFGS: 7 00:25:33 -613.117884 13.254168 BFGS: 8 00:25:35 -617.987828 7.261725 BFGS: 9 00:25:36 -617.915535 17.468369 BFGS: 10 00:25:39 -621.067363 3.934486 BFGS: 11 00:25:40 -618.654715 6.809886 BFGS: 12 00:25:42 -622.101074 2.046184 BFGS: 13 00:25:44 -622.524086 2.713418 BFGS: 14 00:25:45 -623.071918 1.025894 BFGS: 15 00:25:47 -623.547387 1.008712 BFGS: 16 00:25:48 -623.761947 1.281894 BFGS: 17 00:25:49 -624.036504 1.302121 BFGS: 18 00:25:50 -624.224547 0.543005 BFGS: 19 00:25:53 -624.361145 0.480984 BFGS: 20 00:25:54 -624.445839 0.716453 BFGS: 21 00:25:56 -624.535301 0.594362 BFGS: 22 00:25:58 -624.607540 0.306998 BFGS: 23 00:25:59 -624.668708 0.407761 BFGS: 24 00:26:01 -624.735592 0.578341 BFGS: 25 00:26:03 -624.793141 0.500292 BFGS: 26 00:26:06 -624.847375 0.342835 BFGS: 27 00:26:07 -624.911464 0.200648 BFGS: 28 00:26:09 -624.949949 0.205840 BFGS: 29 00:26:11 -624.989529 0.334450 BFGS: 30 00:26:13 -624.997563 0.320195 BFGS: 31 00:26:14 -625.010888 0.193576 BFGS: 32 00:26:16 -625.026952 0.172835 BFGS: 33 00:26:19 -625.073550 0.282061 BFGS: 34 00:26:20 -625.110441 0.449621 BFGS: 35 00:26:22 -625.159233 0.457444 BFGS: 36 00:26:24 -625.200241 0.273824 BFGS: 37 00:26:25 -625.222487 0.148101 BFGS: 38 00:26:27 -625.248941 0.208906 BFGS: 39 00:26:28 -625.286234 0.248905 BFGS: 40 00:26:29 -625.308769 0.247493 BFGS: 41 00:26:31 -625.384062 0.250834 BFGS: 42 00:26:33 -625.411281 0.234498 BFGS: 43 00:26:34 -625.394246 0.205605 BFGS: 44 00:26:36 -625.418150 0.155230 BFGS: 45 00:26:38 -625.435312 0.130360 BFGS: 46 00:26:40 -625.441474 0.146876 BFGS: 47 00:26:42 -625.454934 0.143770 BFGS: 48 00:26:44 -625.465251 0.124521 BFGS: 49 00:26:46 -625.477788 0.222052 BFGS: 50 00:26:49 -625.498502 0.160887 BFGS: 51 00:26:50 -625.514348 0.210760 BFGS: 52 00:26:52 -625.530375 0.202038 BFGS: 53 00:26:54 -625.547158 0.164267 BFGS: 54 00:26:56 -625.560843 0.158723 BFGS: 55 00:26:59 -625.558170 0.166725 BFGS: 56 00:27:01 -625.578598 0.195246 BFGS: 57 00:27:03 -625.595507 0.221060 BFGS: 58 00:27:05 -625.596191 0.315278 BFGS: 59 00:27:07 -625.617526 0.220816 BFGS: 60 00:27:09 -625.631741 0.218077 BFGS: 61 00:27:16 -625.654656 0.676206 BFGS: 62 00:27:18 -625.679597 0.214281 BFGS: 63 00:27:20 -625.734035 0.285259 BFGS: 64 00:27:21 -625.752344 0.290695 BFGS: 65 00:27:22 -625.777987 0.247624 BFGS: 66 00:27:27 -625.766569 0.269587 BFGS: 67 00:27:28 -625.787045 0.232225 BFGS: 68 00:27:32 -625.800474 0.195480 BFGS: 69 00:27:34 -625.835519 0.155364 BFGS: 70 00:27:36 -625.846620 0.152995 BFGS: 71 00:27:39 -625.851920 0.130288 BFGS: 72 00:27:42 -625.862642 0.122921 BFGS: 73 00:27:45 -625.875900 0.122696 BFGS: 74 00:27:46 -625.886120 0.123451 BFGS: 75 00:27:49 -625.891642 0.123456 BFGS: 76 00:27:51 -625.901875 0.123446 BFGS: 77 00:27:54 -625.911498 0.126861 BFGS: 78 00:27:57 -625.922502 0.115929 BFGS: 79 00:28:01 -625.932746 0.120227 BFGS: 80 00:28:04 -625.953551 0.110213 BFGS: 81 00:28:06 -625.974867 0.107348 BFGS: 82 00:28:07 -625.993439 0.113235 BFGS: 83 00:28:08 -626.003055 0.118095 BFGS: 84 00:28:10 -626.007273 0.130319 BFGS: 85 00:28:11 -626.016431 0.136207 BFGS: 86 00:28:14 -626.025352 0.141543 BFGS: 87 00:28:15 -626.054533 0.143809 BFGS: 88 00:28:20 -626.062773 0.146165 BFGS: 89 00:28:22 -626.101487 0.144955 BFGS: 90 00:28:24 -626.110121 0.137351 BFGS: 91 00:28:28 -626.133963 0.136187 BFGS: 92 00:28:31 -626.144828 0.149096 BFGS: 93 00:28:32 -626.154446 0.160643 BFGS: 94 00:28:32 -626.163289 0.168695 BFGS: 95 00:28:33 -626.171634 0.170836 BFGS: 96 00:28:35 -626.179545 0.171711 BFGS: 97 00:28:36 -626.187157 0.170061 BFGS: 98 00:28:36 -626.194786 0.166531 BFGS: 99 00:28:38 -626.203276 0.165764 BFGS: 100 00:28:39 -626.223776 0.159092 BFGS: 101 00:28:40 -626.230527 0.154434 BFGS: 102 00:28:41 -626.229626 0.147606 BFGS: 103 00:28:42 -626.236038 0.140223 BFGS: 104 00:28:43 -626.242546 0.132664 BFGS: 105 00:28:44 -626.249037 0.126708 BFGS: 106 00:28:45 -626.255548 0.120313 BFGS: 107 00:28:46 -626.262683 0.115494 BFGS: 108 00:28:47 -626.269201 0.115699 BFGS: 109 00:28:48 -626.275751 0.115811 BFGS: 110 00:28:49 -626.289369 0.115676 BFGS: 111 00:28:50 -626.295841 0.115683 BFGS: 112 00:28:51 -626.302442 0.115696 BFGS: 113 00:28:51 -626.307926 0.115640 BFGS: 114 00:28:52 -626.314633 0.115570 BFGS: 115 00:28:53 -626.321383 0.115432 BFGS: 116 00:28:54 -626.328175 0.115272 BFGS: 117 00:28:55 -626.335027 0.115045 BFGS: 118 00:28:56 -626.341874 0.114789 BFGS: 119 00:28:57 -626.348731 0.114477 BFGS: 120 00:28:58 -626.355641 0.114061 BFGS: 121 00:28:59 -626.362509 0.113613 BFGS: 122 00:29:01 -626.369418 0.113189 BFGS: 123 00:29:03 -626.376325 0.112670 BFGS: 124 00:29:04 -626.383232 0.112127 BFGS: 125 00:29:05 -626.390119 0.111520 BFGS: 126 00:29:06 -626.396978 0.110870 BFGS: 127 00:29:08 -626.403796 0.110164 BFGS: 128 00:29:09 -626.410559 0.109406 BFGS: 129 00:29:10 -626.417252 0.108876 BFGS: 130 00:29:12 -626.423857 0.109559 BFGS: 131 00:29:13 -626.430337 0.109835 BFGS: 132 00:29:14 -626.436719 0.110298 BFGS: 133 00:29:15 -626.458642 0.111442 BFGS: 134 00:29:18 -626.464307 0.108343 BFGS: 135 00:29:20 -626.453323 0.107028 BFGS: 136 00:29:21 -626.474936 0.105231 BFGS: 137 00:29:22 -626.446195 0.105376 BFGS: 138 00:29:24 -626.450724 0.109829 BFGS: 139 00:29:26 -626.471952 0.102191 BFGS: 140 00:29:27 -626.460319 0.098778 BFGS: 141 00:29:29 -626.464247 0.093845 BFGS: 142 00:29:29 -626.471742 0.095444 BFGS: 143 00:29:31 -626.459440 0.091370 BFGS: 144 00:29:31 -626.462446 0.090047 BFGS: 145 00:29:32 -626.466035 0.088883 BFGS: 146 00:29:34 -626.469408 0.087579 BFGS: 147 00:29:35 -626.472560 0.086278 BFGS: 148 00:29:36 -626.475487 0.084944 BFGS: 149 00:29:37 -626.478186 0.083807 BFGS: 150 00:29:38 -626.508673 0.085938 BFGS: 151 00:29:39 -626.522190 0.094804 BFGS: 152 00:29:40 -626.531736 0.097897 BFGS: 153 00:29:41 -626.517359 0.089565 BFGS: 154 00:29:42 -626.519581 0.086389 BFGS: 155 00:29:43 -626.512521 0.081300 BFGS: 156 00:29:44 -626.514329 0.081001 BFGS: 157 00:29:46 -626.515876 0.081277 BFGS: 158 00:29:47 -626.517374 0.081376 BFGS: 159 00:29:48 -626.527528 0.084789 BFGS: 160 00:29:49 -626.525888 0.084138 BFGS: 161 00:29:50 -626.501216 0.079500 BFGS: 162 00:29:51 -626.504273 0.086241 BFGS: 163 00:29:52 -626.522343 0.096669 BFGS: 164 00:29:53 -626.524603 0.101855 BFGS: 165 00:29:54 -626.526782 0.103634 BFGS: 166 00:29:55 -626.528874 0.102589 BFGS: 167 00:29:56 -626.553518 0.101520 BFGS: 168 00:29:57 -626.555597 0.101209 BFGS: 169 00:29:58 -626.557677 0.098423 BFGS: 170 00:29:59 -626.559743 0.095404 BFGS: 171 00:30:01 -626.561789 0.092808 BFGS: 172 00:30:02 -626.563843 0.089421 BFGS: 173 00:30:04 -626.575291 0.085885 BFGS: 174 00:30:05 -626.577278 0.084741 BFGS: 175 00:30:07 -626.579284 0.081373 BFGS: 176 00:30:09 -626.581288 0.078018 BFGS: 177 00:30:09 -626.583283 0.074604 BFGS: 178 00:30:10 -626.585269 0.071296 BFGS: 179 00:30:11 -626.587247 0.070171 BFGS: 180 00:30:12 -626.589220 0.069548 BFGS: 181 00:30:13 -626.591190 0.069524 BFGS: 182 00:30:15 -626.593158 0.069945 BFGS: 183 00:30:16 -626.595128 0.070393 BFGS: 184 00:30:17 -626.597101 0.070868 BFGS: 185 00:30:18 -626.599079 0.071370 BFGS: 186 00:30:19 -626.601065 0.071898 BFGS: 187 00:30:21 -626.595446 0.072994 BFGS: 188 00:30:22 -626.597389 0.073502 BFGS: 189 00:30:23 -626.599362 0.074095 BFGS: 190 00:30:25 -626.601359 0.074682 BFGS: 191 00:30:26 -626.603378 0.075280 BFGS: 192 00:30:27 -626.605417 0.075945 BFGS: 193 00:30:28 -626.607476 0.076627 BFGS: 194 00:30:29 -626.609555 0.077339 BFGS: 195 00:30:30 -626.611653 0.078066 BFGS: 196 00:30:31 -626.613770 0.078808 BFGS: 197 00:30:32 -626.615906 0.079562 BFGS: 198 00:30:33 -626.618061 0.080328 BFGS: 199 00:30:34 -626.620235 0.081103 BFGS: 200 00:30:35 -626.622428 0.081886 BFGS: 201 00:30:36 -626.640494 0.078382 BFGS: 202 00:30:37 -626.608166 0.088083 BFGS: 203 00:30:38 -626.610324 0.089366 BFGS: 204 00:30:39 -626.612493 0.088598 BFGS: 205 00:30:41 -626.614693 0.089440 BFGS: 206 00:30:41 -626.616920 0.089366 BFGS: 207 00:30:42 -626.619117 0.089248 BFGS: 208 00:30:43 -626.621327 0.090570 BFGS: 209 00:30:44 -626.623556 0.091006 BFGS: 210 00:30:45 -626.625807 0.091941 BFGS: 211 00:30:46 -626.628077 0.092562 BFGS: 212 00:30:47 -626.630367 0.093395 BFGS: 213 00:30:48 -626.632674 0.094101 BFGS: 214 00:30:49 -626.634997 0.094902 BFGS: 215 00:30:49 -626.637334 0.095657 BFGS: 216 00:30:51 -626.639685 0.096461 BFGS: 217 00:30:52 -626.642047 0.097251 BFGS: 218 00:30:53 -626.645984 0.098070 BFGS: 219 00:30:54 -626.648358 0.098660 BFGS: 220 00:30:55 -626.650742 0.099536 BFGS: 221 00:30:55 -626.653132 0.100249 BFGS: 222 00:30:56 -626.655526 0.101111 BFGS: 223 00:30:57 -626.657924 0.101890 BFGS: 224 00:30:58 -626.660323 0.102743 BFGS: 225 00:30:59 -626.662737 0.103549 BFGS: 226 00:31:00 -626.665133 0.104339 BFGS: 227 00:31:01 -626.667524 0.105152 BFGS: 228 00:31:02 -626.669900 0.105943 BFGS: 229 00:31:02 -626.672358 0.114651 BFGS: 230 00:31:04 -626.674747 0.113075 BFGS: 231 00:31:05 -626.677121 0.114675 BFGS: 232 00:31:06 -626.679470 0.114818 BFGS: 233 00:31:11 -626.681801 0.115344 BFGS: 234 00:31:12 -626.684108 0.115620 BFGS: 235 00:31:13 -626.686397 0.115904 BFGS: 236 00:31:14 -626.688652 0.116094 BFGS: 237 00:31:15 -626.690878 0.116229 BFGS: 238 00:31:16 -626.672667 0.122053 BFGS: 239 00:31:17 -626.674847 0.122684 BFGS: 240 00:31:17 -626.672331 0.121414 BFGS: 241 00:31:18 -626.674412 0.119515 BFGS: 242 00:31:19 -626.676432 0.118050 BFGS: 243 00:31:20 -626.675540 0.114898 BFGS: 244 00:31:21 -626.662449 0.046820 BFGS: 245 00:31:22 -626.664135 0.046486 BFGS: 246 00:31:22 -626.665756 0.046375 BFGS: 247 00:31:23 -626.667304 0.045727 BFGS: 248 00:31:24 -626.667194 0.044872 BFGS: 249 00:31:24 -626.668573 0.043856 BFGS: 250 00:31:25 -626.669848 0.043082 BFGS: 251 00:31:26 -626.671007 0.044010 BFGS: 252 00:31:27 -626.672033 0.044982 BFGS: 253 00:31:28 -626.672904 0.046085 BFGS: 254 00:31:30 -626.673581 0.047360 BFGS: 255 00:31:31 -626.673941 0.048621 BFGS: 256 00:31:31 -626.674127 0.048964 BFGS: 257 00:31:33 -626.674501 0.048879 BFGS: 258 00:31:33 -626.674797 0.042831 BFGS: 259 00:31:34 -626.675030 0.042279 BFGS: 260 00:31:34 -626.675226 0.040586 BFGS: 261 00:31:35 -626.675381 0.039231 BFGS: 262 00:31:36 -626.675498 0.037693 BFGS: 263 00:31:37 -626.675585 0.036036 BFGS: 264 00:31:37 -626.675651 0.034419 BFGS: 265 00:31:38 -626.675747 0.032416 BFGS: 266 00:31:39 -626.675973 0.027924 BFGS: 267 00:31:39 -626.676263 0.023025 BFGS: 268 00:31:40 -626.676469 0.021693 BFGS: 269 00:31:41 -626.676583 0.020823 BFGS: 270 00:31:42 -626.676667 0.019126 BFGS: 271 00:31:43 -626.676739 0.018011 BFGS: 272 00:31:44 -626.676919 0.015299 BFGS: 273 00:31:45 -626.677261 0.015634 BFGS: 274 00:31:45 -626.677795 0.022025 BFGS: 275 00:31:46 -626.678282 0.025270 BFGS: 276 00:31:47 -626.678592 0.024551 BFGS: 277 00:31:48 -626.678868 0.020620 BFGS: 278 00:31:49 -626.679140 0.013869 BFGS: 279 00:31:50 -626.679459 0.023099 BFGS: 280 00:31:51 -626.679941 0.034419 BFGS: 281 00:31:52 -626.680411 0.035765 BFGS: 282 00:31:53 -626.680794 0.027494 BFGS: 283 00:31:54 -626.681032 0.020585 BFGS: 284 00:31:55 -626.681164 0.031472 BFGS: 285 00:31:57 -626.681242 0.037847 BFGS: 286 00:31:58 -626.681311 0.040987 BFGS: 287 00:32:00 -626.681389 0.042273 BFGS: 288 00:32:01 -626.681482 0.042096 BFGS: 289 00:32:02 -626.681585 0.040647 BFGS: 290 00:32:02 -626.681699 0.038162 BFGS: 291 00:32:03 -626.681841 0.034882 BFGS: 292 00:32:04 -626.682032 0.031852 BFGS: 293 00:32:06 -626.682292 0.039824 BFGS: 294 00:32:06 -626.682628 0.051963 BFGS: 295 00:32:10 -626.683000 0.056352 BFGS: 296 00:32:15 -626.683491 0.057263 BFGS: 297 00:32:16 -626.684137 0.056097 BFGS: 298 00:32:18 -626.684955 0.053765 BFGS: 299 00:32:21 -626.685960 0.057064 BFGS: 300 00:32:22 -626.686971 0.059311 BFGS: 301 00:32:23 -626.687945 0.060664 BFGS: 302 00:32:25 -626.688892 0.061360 BFGS: 303 00:32:25 -626.689817 0.061554 BFGS: 304 00:32:26 -626.687880 0.061356 BFGS: 305 00:32:27 -626.688763 0.061155 BFGS: 306 00:32:28 -626.689628 0.060466 BFGS: 307 00:32:29 -626.690498 0.059472 BFGS: 308 00:32:30 -626.733876 0.058808 BFGS: 309 00:32:31 -626.736694 0.056537 BFGS: 310 00:32:31 -626.737107 0.057891 BFGS: 311 00:32:32 -626.738696 0.051027 BFGS: 312 00:32:33 -626.739964 0.047757 BFGS: 313 00:32:34 -626.740845 0.042980 BFGS: 314 00:32:35 -626.741576 0.037055 BFGS: 315 00:32:36 -626.742211 0.031568 BFGS: 316 00:32:37 -626.742777 0.029456 BFGS: 317 00:32:39 -626.743290 0.026924 BFGS: 318 00:32:40 -626.743762 0.024233 BFGS: 319 00:32:41 -626.744201 0.021582 BFGS: 320 00:32:42 -626.744614 0.019125 BFGS: 321 00:32:43 -626.745005 0.020443 BFGS: 322 00:32:44 -626.745377 0.021488 BFGS: 323 00:32:45 -626.745731 0.022222 BFGS: 324 00:32:46 -626.746027 0.023770 BFGS: 325 00:32:47 -626.746312 0.024114 BFGS: 326 00:32:48 -626.746584 0.023867 BFGS: 327 00:32:49 -626.746842 0.023207 BFGS: 328 00:32:50 -626.747084 0.024063 BFGS: 329 00:32:50 -626.747310 0.024378 BFGS: 330 00:32:51 -626.747516 0.024203 BFGS: 331 00:32:52 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9912 02:27:19 -626.757112 0.000001 BFGS: 9913 02:27:19 -626.757112 0.000001 BFGS: 9914 02:27:20 -626.757112 0.000001 BFGS: 9915 02:27:20 -626.757112 0.000001 BFGS: 9916 02:27:20 -626.757112 0.000001 BFGS: 9917 02:27:21 -626.757112 0.000001 BFGS: 9918 02:27:21 -626.757112 0.000001 BFGS: 9919 02:27:22 -626.757112 0.000001 BFGS: 9920 02:27:22 -626.757112 0.000001 BFGS: 9921 02:27:22 -626.757112 0.000001 BFGS: 9922 02:27:23 -626.757112 0.000001 BFGS: 9923 02:27:23 -626.757112 0.000001 BFGS: 9924 02:27:23 -626.757112 0.000001 BFGS: 9925 02:27:24 -626.757112 0.000001 BFGS: 9926 02:27:24 -626.757112 0.000001 BFGS: 9927 02:27:25 -626.757112 0.000001 BFGS: 9928 02:27:25 -626.757112 0.000001 BFGS: 9929 02:27:25 -626.757112 0.000001 BFGS: 9930 02:27:26 -626.757112 0.000000 BFGS: 9931 02:27:26 -626.757112 0.000001 BFGS: 9932 02:27:27 -626.757112 0.000001 BFGS: 9933 02:27:27 -626.757112 0.000001 BFGS: 9934 02:27:27 -626.757112 0.000000 BFGS: 9935 02:27:28 -626.757112 0.000001 BFGS: 9936 02:27:28 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0.000000 BFGS: 9961 02:27:36 -626.757112 0.000001 BFGS: 9962 02:27:36 -626.757112 0.000000 BFGS: 9963 02:27:37 -626.757112 0.000000 BFGS: 9964 02:27:37 -626.757112 0.000001 BFGS: 9965 02:27:38 -626.757112 0.000001 BFGS: 9966 02:27:38 -626.757112 0.000000 BFGS: 9967 02:27:38 -626.757112 0.000001 BFGS: 9968 02:27:39 -626.757112 0.000001 BFGS: 9969 02:27:39 -626.757112 0.000001 BFGS: 9970 02:27:40 -626.757112 0.000001 BFGS: 9971 02:27:40 -626.757112 0.000001 BFGS: 9972 02:27:40 -626.757112 0.000001 BFGS: 9973 02:27:41 -626.757112 0.000001 BFGS: 9974 02:27:41 -626.757112 0.000001 BFGS: 9975 02:27:41 -626.757112 0.000001 BFGS: 9976 02:27:41 -626.757112 0.000001 BFGS: 9977 02:27:41 -626.757112 0.000001 BFGS: 9978 02:27:42 -626.757112 0.000001 BFGS: 9979 02:27:42 -626.757112 0.000001 BFGS: 9980 02:27:42 -626.757112 0.000001 BFGS: 9981 02:27:42 -626.757112 0.000001 BFGS: 9982 02:27:43 -626.757112 0.000001 BFGS: 9983 02:27:43 -626.757112 0.000001 BFGS: 9984 02:27:44 -626.757112 0.000001 BFGS: 9985 02:27:44 -626.757112 0.000001 BFGS: 9986 02:27:45 -626.757112 0.000001 BFGS: 9987 02:27:45 -626.757112 0.000001 BFGS: 9988 02:27:45 -626.757112 0.000001 BFGS: 9989 02:27:46 -626.757112 0.000001 BFGS: 9990 02:27:46 -626.757112 0.000001 BFGS: 9991 02:27:46 -626.757112 0.000001 BFGS: 9992 02:27:46 -626.757112 0.000001 BFGS: 9993 02:27:47 -626.757112 0.000001 BFGS: 9994 02:27:47 -626.757112 0.000001 BFGS: 9995 02:27:47 -626.757112 0.000001 BFGS: 9996 02:27:48 -626.757112 0.000001 BFGS: 9997 02:27:48 -626.757112 0.000001 BFGS: 9998 02:27:48 -626.757112 0.000001 BFGS: 9999 02:27:49 -626.757112 0.000001 BFGS: 10000 02:27:49 -626.757112 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1178902432420522e-06 eV/Angstrom Maximum stress component: 4.012063002337491e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 8.56992776e-01] [0.00000000e+00 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8.35617936e-01 8.95747075e-01] [0.00000000e+00 1.64382064e-01 8.95747075e-01] [5.00000000e-01 3.35617936e-01 8.95747075e-01] [5.00000000e-01 6.64382064e-01 8.95747075e-01] [5.00000000e-01 8.35617936e-01 3.95747075e-01] [5.00000000e-01 1.64382064e-01 3.95747075e-01] [3.60009826e-01 1.61467275e-01 4.64918481e-02] [6.39990174e-01 8.38532725e-01 4.64918481e-02] [3.60009826e-01 8.38532725e-01 4.64918481e-02] [6.39990174e-01 1.61467275e-01 4.64918481e-02] [3.60009826e-01 6.61467275e-01 5.46491848e-01] [6.39990174e-01 3.38532725e-01 5.46491848e-01] [3.60009826e-01 3.38532725e-01 5.46491848e-01] [6.39990174e-01 6.61467275e-01 5.46491848e-01] [8.60009826e-01 1.61467275e-01 5.46491848e-01] [1.39990174e-01 8.38532725e-01 5.46491848e-01] [8.60009826e-01 8.38532725e-01 5.46491848e-01] [1.39990174e-01 1.61467275e-01 5.46491848e-01] [8.60009826e-01 6.61467275e-01 4.64918481e-02] [1.39990174e-01 3.38532725e-01 4.64918481e-02] [8.60009826e-01 3.38532725e-01 4.64918481e-02] [1.39990174e-01 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2.21313968e-01 9.54049369e-01] [5.00000000e-01 2.78686032e-01 9.54049369e-01] [5.00000000e-01 7.21313968e-01 9.54049369e-01] [5.00000000e-01 7.78686032e-01 4.54049369e-01] [5.00000000e-01 2.21313968e-01 4.54049369e-01] [1.71409987e-35 1.32138552e-01 3.98169234e-01] [0.00000000e+00 8.67861448e-01 3.98169234e-01] [1.56047308e-35 6.32138552e-01 8.98169234e-01] [0.00000000e+00 3.67861448e-01 8.98169234e-01] [5.00000000e-01 1.32138552e-01 8.98169234e-01] [5.00000000e-01 8.67861448e-01 8.98169234e-01] [5.00000000e-01 6.32138552e-01 3.98169234e-01] [5.00000000e-01 3.67861448e-01 3.98169234e-01] [2.08313105e-35 2.37288612e-01 2.32434881e-01] [0.00000000e+00 7.62711388e-01 2.32434881e-01] [1.24076747e-35 7.37288612e-01 7.32434881e-01] [4.55023316e-36 2.62711388e-01 7.32434881e-01] [5.00000000e-01 2.37288612e-01 7.32434881e-01] [5.00000000e-01 7.62711388e-01 7.32434881e-01] [5.00000000e-01 7.37288612e-01 2.32434881e-01] [5.00000000e-01 2.62711388e-01 2.32434881e-01]] cellpar = Cell([6.1865470078572296, 15.193981023065032, 10.547881857941057]) forces = [[ 0.00000000e+00 0.00000000e+00 5.79345932e-07] [ 0.00000000e+00 0.00000000e+00 5.79345932e-07] [ 0.00000000e+00 0.00000000e+00 5.79345932e-07] [ 0.00000000e+00 0.00000000e+00 5.79345932e-07] [ 0.00000000e+00 1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 -1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 -1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 -1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 -1.11789024e-06 5.82733520e-08] [ 0.00000000e+00 -6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 -6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 -6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 -6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 6.44168357e-08 1.27438775e-07] [ 0.00000000e+00 -4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 -4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 -4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 -4.39399259e-07 3.27212623e-07] [ 0.00000000e+00 4.39399259e-07 3.27212623e-07] [ 2.50557230e-07 5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [ 2.50557230e-07 -5.12180610e-07 -1.48416768e-08] [-2.50557230e-07 5.12180610e-07 -1.48416768e-08] [-1.24987337e-07 3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [-1.24987337e-07 -3.64211173e-07 -2.40244614e-08] [ 1.24987337e-07 3.64211173e-07 -2.40244614e-08] [ 1.23075768e-07 -2.82148198e-08 1.31796505e-07] [-1.23075768e-07 2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 2.82148198e-08 1.31796505e-07] [-1.23075768e-07 -2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 -2.82148198e-08 1.31796505e-07] [-1.23075768e-07 2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 2.82148198e-08 1.31796505e-07] [-1.23075768e-07 -2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 -2.82148198e-08 1.31796505e-07] [-1.23075768e-07 2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 2.82148198e-08 1.31796505e-07] [-1.23075768e-07 -2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 -2.82148198e-08 1.31796505e-07] [-1.23075768e-07 2.82148198e-08 1.31796505e-07] [ 1.23075768e-07 2.82148198e-08 1.31796505e-07] [-1.23075768e-07 -2.82148198e-08 1.31796505e-07] [-2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 1.03455123e-07 -2.09665957e-07] [-2.19006187e-07 1.03455123e-07 -2.09665957e-07] [ 2.19006187e-07 -1.03455123e-07 -2.09665957e-07] [-1.46007203e-07 -4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 4.71203794e-07 2.85725916e-07] [-1.46007203e-07 4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 -4.71203794e-07 2.85725916e-07] [-1.46007203e-07 -4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 4.71203794e-07 2.85725916e-07] [-1.46007203e-07 4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 -4.71203794e-07 2.85725916e-07] [-1.46007203e-07 -4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 4.71203794e-07 2.85725916e-07] [-1.46007203e-07 4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 -4.71203794e-07 2.85725916e-07] [-1.46007203e-07 -4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 4.71203794e-07 2.85725916e-07] [-1.46007203e-07 4.71203794e-07 2.85725916e-07] [ 1.46007203e-07 -4.71203794e-07 2.85725916e-07] [ 0.00000000e+00 0.00000000e+00 -8.17999781e-07] [ 0.00000000e+00 0.00000000e+00 -8.17999781e-07] [ 0.00000000e+00 0.00000000e+00 -8.17999781e-07] [ 0.00000000e+00 0.00000000e+00 -8.17999781e-07] [ 0.00000000e+00 0.00000000e+00 -5.11694753e-08] [ 0.00000000e+00 0.00000000e+00 -5.11694753e-08] [ 0.00000000e+00 0.00000000e+00 -5.11694753e-08] [ 0.00000000e+00 0.00000000e+00 -5.11694753e-08] [ 0.00000000e+00 5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 -5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 -5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 -5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 -5.50788381e-07 -1.85477528e-07] [ 0.00000000e+00 1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 -1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 -1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 -1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 -1.97757448e-07 -1.07518580e-06] [ 0.00000000e+00 -3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 -3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 -3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 -3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 3.36868415e-07 -8.90547749e-09] [ 0.00000000e+00 -5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 -5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 -5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 -5.66808948e-07 5.63575065e-07] [ 0.00000000e+00 5.66808948e-07 5.63575065e-07]] stress = [-6.17798396e-10 1.15229312e-09 4.01206300e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.191648160050942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0