element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A5B12C2D_oP40_31_3ab_2a5b_2a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1326', '0.78083728', '1.2367019', '0.86853391', '0.92895778', '0.35918358', '0.29646582', '0.35673205', '0.57537311', '0.47973659', '0.1981538', '0.47613595', '0.67432069', '0.86484426', '0.79266786', '0.51269057', '0.43629273', '0.87011172', '0.068548607', '0.17145821', '0.66920967', '0.43659056', '0.12694156', '0.24800369', '0.29690398', '0.29504415', '0.552706', '0.43072765', '0.17102249', '0.77524621', '0.54128992', '0.16671739', '0.78520608', '0.33641125', '0.1257514', '0.24405273', '0.57428643'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.86853391 0.92895778] [0. 0.35918358 0.29646582] [0. 0.35673205 0.57537311] [0.17145821 0.66920967 0.43659056] [0. 0.47973659 0.1981538 ] [0. 0.47613595 0.67432069] [0.12694156 0.24800369 0.29690398] [0.29504415 0.552706 0.43072765] [0.17102249 0.77524621 0.54128992] [0.16671739 0.78520608 0.33641125] [0.1257514 0.24405273 0.57428643] [0. 0.86484426 0.79266786] [0. 0.51269057 0.43629273] [0. 0.87011172 0.06854861]] spacegroup = 31 cell = [[7.1326, 0, 0], [0, 5.5694, 0], [0, 0, 8.8209]] ========================================= Step Time Energy fmax BFGS: 0 13:57:21 -168.456939 21.7654 BFGS: 1 13:57:22 -169.791314 16.8335 BFGS: 2 13:57:22 -169.633146 17.9907 BFGS: 3 13:57:22 -170.983311 9.2180 BFGS: 4 13:57:23 -171.451659 9.8314 BFGS: 5 13:57:23 -171.745299 5.2091 BFGS: 6 13:57:23 -172.122789 7.2296 BFGS: 7 13:57:24 -172.496579 4.5594 BFGS: 8 13:57:24 -172.717602 1.8327 BFGS: 9 13:57:24 -172.746577 0.6617 BFGS: 10 13:57:24 -172.747995 0.0758 BFGS: 11 13:57:25 -172.748785 0.1994 BFGS: 12 13:57:25 -172.750593 0.3278 BFGS: 13 13:57:26 -172.751629 0.2327 BFGS: 14 13:57:26 -172.752794 0.0580 BFGS: 15 13:57:27 -172.754403 0.2966 BFGS: 16 13:57:27 -172.757419 0.5692 BFGS: 17 13:57:28 -172.761895 0.6938 BFGS: 18 13:57:28 -172.766824 0.5094 BFGS: 19 13:57:29 -172.770039 0.1491 BFGS: 20 13:57:29 -172.771396 0.1135 BFGS: 21 13:57:29 -172.772017 0.1519 BFGS: 22 13:57:29 -172.772423 0.1087 BFGS: 23 13:57:30 -172.772817 0.0355 BFGS: 24 13:57:30 -172.773376 0.1608 BFGS: 25 13:57:30 -172.774201 0.2573 BFGS: 26 13:57:31 -172.775231 0.2550 BFGS: 27 13:57:31 -172.776189 0.1357 BFGS: 28 13:57:31 -172.776900 0.0411 BFGS: 29 13:57:32 -172.777453 0.1288 BFGS: 30 13:57:32 -172.778039 0.1574 BFGS: 31 13:57:32 -172.780914 0.1369 BFGS: 32 13:57:33 -172.777834 0.1820 BFGS: 33 13:57:33 -172.779223 0.0292 BFGS: 34 13:57:33 -172.779540 0.0305 BFGS: 35 13:57:33 -172.781469 0.0586 BFGS: 36 13:57:34 -172.782218 0.0364 BFGS: 37 13:57:34 -172.779608 0.0304 BFGS: 38 13:57:34 -172.779832 0.0296 BFGS: 39 13:57:34 -172.779541 0.0826 BFGS: 40 13:57:35 -172.782144 0.0500 BFGS: 41 13:57:36 -172.778822 0.0599 BFGS: 42 13:57:36 -172.779643 0.0335 BFGS: 43 13:57:36 -172.778093 0.1024 BFGS: 44 13:57:37 -172.782371 0.0457 BFGS: 45 13:57:37 -172.778913 0.0656 BFGS: 46 13:57:37 -172.779731 0.0348 BFGS: 47 13:57:38 -172.777215 0.1355 BFGS: 48 13:57:38 -172.782415 0.0473 BFGS: 49 13:57:39 -172.779028 0.0688 BFGS: 50 13:57:39 -172.779858 0.0354 BFGS: 51 13:57:39 -172.777294 0.1383 BFGS: 52 13:57:40 -172.782449 0.0489 BFGS: 53 13:57:40 -172.779098 0.0669 BFGS: 54 13:57:40 -172.779977 0.0360 BFGS: 55 13:57:41 -172.777389 0.1395 BFGS: 56 13:57:41 -172.782492 0.0500 BFGS: 57 13:57:42 -172.779185 0.0641 BFGS: 58 13:57:42 -172.780103 0.0365 BFGS: 59 13:57:43 -172.777464 0.1401 BFGS: 60 13:57:43 -172.782530 0.0510 BFGS: 61 13:57:43 -172.779279 0.0620 BFGS: 62 13:57:44 -172.780232 0.0369 BFGS: 63 13:57:44 -172.777526 0.1403 BFGS: 64 13:57:45 -172.782565 0.0541 BFGS: 65 13:57:45 -172.779377 0.0604 BFGS: 66 13:57:46 -172.780365 0.0373 BFGS: 67 13:57:46 -172.777579 0.1403 BFGS: 68 13:57:46 -172.782599 0.0575 BFGS: 69 13:57:47 -172.779480 0.0594 BFGS: 70 13:57:48 -172.780500 0.0378 BFGS: 71 13:57:48 -172.777625 0.1402 BFGS: 72 13:57:48 -172.782631 0.0608 BFGS: 73 13:57:49 -172.779585 0.0586 BFGS: 74 13:57:49 -172.780637 0.0389 BFGS: 75 13:57:49 -172.777664 0.1401 BFGS: 76 13:57:49 -172.782663 0.0641 BFGS: 77 13:57:50 -172.779692 0.0580 BFGS: 78 13:57:51 -172.780774 0.0406 BFGS: 79 13:57:51 -172.777699 0.1401 BFGS: 80 13:57:52 -172.782694 0.0673 BFGS: 81 13:57:52 -172.779801 0.0576 BFGS: 82 13:57:53 -172.780911 0.0422 BFGS: 83 13:57:53 -172.777728 0.1402 BFGS: 84 13:57:54 -172.782724 0.0704 BFGS: 85 13:57:54 -172.779911 0.0572 BFGS: 86 13:57:55 -172.781049 0.0438 BFGS: 87 13:57:56 -172.777753 0.1403 BFGS: 88 13:57:56 -172.782754 0.0734 BFGS: 89 13:57:56 -172.780021 0.0570 BFGS: 90 13:57:57 -172.781186 0.0454 BFGS: 91 13:57:57 -172.777774 0.1406 BFGS: 92 13:57:58 -172.782783 0.0762 BFGS: 93 13:57:58 -172.780131 0.0569 BFGS: 94 13:57:58 -172.781322 0.0469 BFGS: 95 13:57:59 -172.777792 0.1410 BFGS: 96 13:57:59 -172.782812 0.0790 BFGS: 97 13:58:00 -172.780241 0.0568 BFGS: 98 13:58:00 -172.781456 0.0484 BFGS: 99 13:58:01 -172.777807 0.1415 BFGS: 100 13:58:01 -172.782840 0.0816 BFGS: 101 13:58:02 -172.780350 0.0568 BFGS: 102 13:58:02 -172.783805 0.0487 BFGS: 103 13:58:02 -172.781274 0.0434 BFGS: 104 13:58:03 -172.781507 0.0466 BFGS: 105 13:58:04 -172.778362 0.2118 BFGS: 106 13:58:04 -172.782999 0.0774 BFGS: 107 13:58:05 -172.780627 0.0488 BFGS: 108 13:58:05 -172.783860 0.0538 BFGS: 109 13:58:05 -172.781561 0.0450 BFGS: 110 13:58:05 -172.783975 0.0460 BFGS: 111 13:58:06 -172.784032 0.0430 BFGS: 112 13:58:06 -172.781605 0.0511 BFGS: 113 13:58:06 -172.781790 0.0496 BFGS: 114 13:58:06 -172.779378 0.1492 BFGS: 115 13:58:06 -172.783897 0.0544 BFGS: 116 13:58:07 -172.781426 0.0606 BFGS: 117 13:58:07 -172.784806 0.0254 BFGS: 118 13:58:07 -172.782490 0.0561 BFGS: 119 13:58:08 -172.782779 0.0574 BFGS: 120 13:58:08 -172.784370 0.2068 BFGS: 121 13:58:08 -172.784931 0.0390 BFGS: 122 13:58:08 -172.785232 0.0352 BFGS: 123 13:58:09 -172.782832 0.0627 BFGS: 124 13:58:09 -172.785360 0.0200 BFGS: 125 13:58:09 -172.785412 0.0149 BFGS: 126 13:58:10 -172.783194 0.0708 BFGS: 127 13:58:10 -172.785541 0.0605 BFGS: 128 13:58:11 -172.785656 0.0552 BFGS: 129 13:58:11 -172.786831 0.1389 BFGS: 130 13:58:12 -172.786880 0.0897 BFGS: 131 13:58:13 -172.787002 0.0847 BFGS: 132 13:58:13 -172.787119 0.1957 BFGS: 133 13:58:13 -172.787450 0.3333 BFGS: 134 13:58:14 -172.785290 0.2282 BFGS: 135 13:58:14 -172.785446 0.3019 BFGS: 136 13:58:15 -172.788013 0.0261 BFGS: 137 13:58:15 -172.785916 0.0727 BFGS: 138 13:58:16 -172.786059 0.0591 BFGS: 139 13:58:16 -172.786336 0.2237 BFGS: 140 13:58:17 -172.788647 0.2272 BFGS: 141 13:58:17 -172.788712 0.1210 BFGS: 142 13:58:18 -172.786523 0.0523 BFGS: 143 13:58:18 -172.788781 0.0527 BFGS: 144 13:58:18 -172.788794 0.0482 BFGS: 145 13:58:19 -172.786619 0.0502 BFGS: 146 13:58:19 -172.788901 0.0528 BFGS: 147 13:58:20 -172.788946 0.0500 BFGS: 148 13:58:20 -172.789026 0.0225 BFGS: 149 13:58:21 -172.789054 0.0146 BFGS: 150 13:58:22 -172.789147 0.0168 BFGS: 151 13:58:22 -172.786961 0.0532 BFGS: 152 13:58:23 -172.787036 0.0541 BFGS: 153 13:58:23 -172.789445 0.0285 BFGS: 154 13:58:24 -172.789456 0.0193 BFGS: 155 13:58:24 -172.789469 0.0044 BFGS: 156 13:58:25 -172.789472 0.0044 BFGS: 157 13:58:25 -172.787224 0.0601 BFGS: 158 13:58:26 -172.789481 0.0057 BFGS: 159 13:58:26 -172.789485 0.0062 BFGS: 160 13:58:27 -172.789505 0.0068 BFGS: 161 13:58:27 -172.789510 0.0065 BFGS: 162 13:58:28 -172.789525 0.0057 BFGS: 163 13:58:28 -172.789543 0.0075 BFGS: 164 13:58:29 -172.789582 0.0125 BFGS: 165 13:58:29 -172.789626 0.0119 BFGS: 166 13:58:30 -172.789665 0.0078 BFGS: 167 13:58:30 -172.789691 0.0076 BFGS: 168 13:58:31 -172.787458 0.0567 BFGS: 169 13:58:31 -172.789731 0.0144 BFGS: 170 13:58:32 -172.789743 0.0095 BFGS: 171 13:58:33 -172.789758 0.0063 BFGS: 172 13:58:33 -172.789767 0.0088 BFGS: 173 13:58:34 -172.789802 0.0173 BFGS: 174 13:58:34 -172.789840 0.0181 BFGS: 175 13:58:34 -172.789873 0.0098 BFGS: 176 13:58:35 -172.787629 0.0595 BFGS: 177 13:58:36 -172.789887 0.0061 BFGS: 178 13:58:37 -172.789889 0.0057 BFGS: 179 13:58:37 -172.789900 0.0059 BFGS: 180 13:58:38 -172.789903 0.0065 BFGS: 181 13:58:38 -172.789907 0.0071 BFGS: 182 13:58:39 -172.789910 0.0073 BFGS: 183 13:58:39 -172.789917 0.0077 BFGS: 184 13:58:40 -172.789927 0.0088 BFGS: 185 13:58:40 -172.787683 0.0569 BFGS: 186 13:58:41 -172.787695 0.0571 BFGS: 187 13:58:41 -172.789975 0.0044 BFGS: 188 13:58:42 -172.789983 0.0048 BFGS: 189 13:58:42 -172.790005 0.0043 BFGS: 190 13:58:43 -172.790009 0.0061 BFGS: 191 13:58:43 -172.790011 0.0069 BFGS: 192 13:58:44 -172.790011 0.0067 BFGS: 193 13:58:44 -172.790011 0.0056 BFGS: 194 13:58:45 -172.787760 0.0566 BFGS: 195 13:58:45 -172.790011 0.0043 BFGS: 196 13:58:46 -172.790012 0.0036 BFGS: 197 13:58:46 -172.787764 0.0573 BFGS: 198 13:58:47 -172.787767 0.0566 BFGS: 199 13:58:47 -172.787778 0.0544 BFGS: 200 13:58:47 -172.787787 0.0538 BFGS: 201 13:58:48 -172.787808 0.0537 BFGS: 202 13:58:48 -172.787828 0.0547 BFGS: 203 13:58:49 -172.787850 0.0564 BFGS: 204 13:58:49 -172.790096 0.0106 BFGS: 205 13:58:50 -172.790105 0.0111 BFGS: 206 13:58:50 -172.790108 0.0104 BFGS: 207 13:58:50 -172.790109 0.0078 BFGS: 208 13:58:51 -172.787845 0.0556 BFGS: 209 13:58:51 -172.790110 0.0059 BFGS: 210 13:58:52 -172.790110 0.0038 BFGS: 211 13:58:52 -172.787854 0.0563 BFGS: 212 13:58:53 -172.790110 0.0033 BFGS: 213 13:58:53 -172.790110 0.0029 BFGS: 214 13:58:54 -172.787854 0.0567 BFGS: 215 13:58:54 -172.787856 0.0564 BFGS: 216 13:58:55 -172.790058 0.0225 BFGS: 217 13:58:55 -172.790093 0.0156 BFGS: 218 13:58:56 -172.787823 0.0600 BFGS: 219 13:58:56 -172.790104 0.0115 BFGS: 220 13:58:57 -172.790108 0.0086 BFGS: 221 13:58:57 -172.787810 0.0586 BFGS: 222 13:58:58 -172.787851 0.0569 BFGS: 223 13:58:58 -172.789934 0.0273 BFGS: 224 13:58:59 -172.790053 0.0189 BFGS: 225 13:58:59 -172.787694 0.0617 BFGS: 226 13:58:59 -172.790102 0.0117 BFGS: 227 13:59:00 -172.787839 0.0574 BFGS: 228 13:59:00 -172.790107 0.0099 BFGS: 229 13:59:01 -172.790109 0.0076 BFGS: 230 13:59:01 -172.787813 0.0567 BFGS: 231 13:59:01 -172.787849 0.0566 BFGS: 232 13:59:02 -172.789856 0.0366 BFGS: 233 13:59:02 -172.790025 0.0177 BFGS: 234 13:59:03 -172.787632 0.0557 BFGS: 235 13:59:03 -172.790103 0.0117 BFGS: 236 13:59:04 -172.787822 0.0564 BFGS: 237 13:59:04 -172.790110 0.0087 BFGS: 238 13:59:05 -172.787853 0.0563 BFGS: 239 13:59:05 -172.790111 0.0073 BFGS: 240 13:59:06 -172.790111 0.0055 BFGS: 241 13:59:06 -172.787844 0.0562 BFGS: 242 13:59:07 -172.787855 0.0562 BFGS: 243 13:59:07 -172.789790 0.0778 BFGS: 244 13:59:08 -172.790026 0.0175 BFGS: 245 13:59:08 -172.787607 0.0946 BFGS: 246 13:59:09 -172.790109 0.0103 BFGS: 247 13:59:09 -172.787817 0.0558 BFGS: 248 13:59:10 -172.787854 0.0560 BFGS: 249 13:59:10 -172.789835 0.0577 BFGS: 250 13:59:11 -172.790032 0.0166 BFGS: 251 13:59:11 -172.787631 0.0565 BFGS: 252 13:59:12 -172.790109 0.0103 BFGS: 253 13:59:12 -172.787820 0.0559 BFGS: 254 13:59:13 -172.787856 0.0560 BFGS: 255 13:59:13 -172.789841 0.0535 BFGS: 256 13:59:13 -172.790031 0.0169 BFGS: 257 13:59:14 -172.787639 0.0543 BFGS: 258 13:59:14 -172.790108 0.0109 BFGS: 259 13:59:14 -172.787823 0.0559 BFGS: 260 13:59:15 -172.790113 0.0024 BFGS: 261 13:59:15 -172.787853 0.0561 BFGS: 262 13:59:16 -172.787858 0.0561 BFGS: 263 13:59:16 -172.789833 0.0594 BFGS: 264 13:59:16 -172.790027 0.0171 BFGS: 265 13:59:17 -172.787638 0.0543 BFGS: 266 13:59:17 -172.790106 0.0117 BFGS: 267 13:59:18 -172.787826 0.0559 BFGS: 268 13:59:18 -172.790112 0.0083 BFGS: 269 13:59:19 -172.787855 0.0560 BFGS: 270 13:59:19 -172.790113 0.0066 BFGS: 271 13:59:20 -172.790114 0.0038 BFGS: 272 13:59:20 -172.787853 0.0562 BFGS: 273 13:59:21 -172.787859 0.0561 BFGS: 274 13:59:21 -172.789885 0.0221 BFGS: 275 13:59:22 -172.790049 0.0167 BFGS: 276 13:59:22 -172.787672 0.0560 BFGS: 277 13:59:22 -172.790111 0.0097 BFGS: 278 13:59:23 -172.787829 0.0561 BFGS: 279 13:59:23 -172.787858 0.0561 BFGS: 280 13:59:24 -172.789885 0.0356 BFGS: 281 13:59:24 -172.790049 0.0165 BFGS: 282 13:59:25 -172.787670 0.0552 BFGS: 283 13:59:25 -172.790111 0.0101 BFGS: 284 13:59:25 -172.787830 0.0560 BFGS: 285 13:59:26 -172.787860 0.0560 BFGS: 286 13:59:26 -172.789880 0.0396 BFGS: 287 13:59:27 -172.790047 0.0166 BFGS: 288 13:59:27 -172.787669 0.0550 BFGS: 289 13:59:27 -172.790110 0.0107 BFGS: 290 13:59:28 -172.787832 0.0559 BFGS: 291 13:59:28 -172.790115 0.0055 BFGS: 292 13:59:29 -172.787856 0.0560 BFGS: 293 13:59:29 -172.787861 0.0560 BFGS: 294 13:59:29 -172.789872 0.0453 BFGS: 295 13:59:30 -172.790043 0.0169 BFGS: 296 13:59:30 -172.787663 0.0547 BFGS: 297 13:59:31 -172.790109 0.0115 BFGS: 298 13:59:31 -172.787834 0.0559 BFGS: 299 13:59:32 -172.790114 0.0086 BFGS: 300 13:59:32 -172.787859 0.0560 BFGS: 301 13:59:33 -172.790115 0.0074 BFGS: 302 13:59:33 -172.790116 0.0060 BFGS: 303 13:59:34 -172.787849 0.0560 BFGS: 304 13:59:34 -172.787860 0.0560 BFGS: 305 13:59:35 -172.789898 0.0276 BFGS: 306 13:59:35 -172.790062 0.0158 BFGS: 307 13:59:35 -172.787724 0.0552 BFGS: 308 13:59:35 -172.790112 0.0106 BFGS: 309 13:59:36 -172.787843 0.0559 BFGS: 310 13:59:36 -172.790116 0.0072 BFGS: 311 13:59:36 -172.787860 0.0559 BFGS: 312 13:59:37 -172.790116 0.0056 BFGS: 313 13:59:37 -172.790117 0.0027 BFGS: 314 13:59:38 -172.787859 0.0561 BFGS: 315 13:59:38 -172.787862 0.0560 BFGS: 316 13:59:38 -172.790000 0.0188 BFGS: 317 13:59:39 -172.790088 0.0143 BFGS: 318 13:59:39 -172.787784 0.0562 BFGS: 319 13:59:40 -172.790116 0.0084 BFGS: 320 13:59:40 -172.787850 0.0559 BFGS: 321 13:59:41 -172.787863 0.0559 BFGS: 322 13:59:41 -172.789981 0.0228 BFGS: 323 13:59:41 -172.790085 0.0145 BFGS: 324 13:59:41 -172.787781 0.0554 BFGS: 325 13:59:41 -172.790115 0.0097 BFGS: 326 13:59:42 -172.787852 0.0558 BFGS: 327 13:59:42 -172.790117 0.0069 BFGS: 328 13:59:42 -172.787863 0.0558 BFGS: 329 13:59:43 -172.790117 0.0056 BFGS: 330 13:59:43 -172.790118 0.0043 BFGS: 331 13:59:44 -172.787858 0.0559 BFGS: 332 13:59:44 -172.787863 0.0558 BFGS: 333 13:59:44 -172.790075 0.0145 BFGS: 334 13:59:45 -172.790108 0.0117 BFGS: 335 13:59:45 -172.787832 0.0556 BFGS: 336 13:59:46 -172.790118 0.0050 BFGS: 337 13:59:46 -172.787859 0.0557 BFGS: 338 13:59:47 -172.787864 0.0558 BFGS: 339 13:59:48 -172.790065 0.0148 BFGS: 340 13:59:48 -172.790106 0.0123 BFGS: 341 13:59:49 -172.787829 0.0553 BFGS: 342 13:59:49 -172.790118 0.0082 BFGS: 343 13:59:50 -172.787860 0.0557 BFGS: 344 13:59:50 -172.790119 0.0060 BFGS: 345 13:59:51 -172.787865 0.0557 BFGS: 346 13:59:51 -172.790119 0.0052 BFGS: 347 13:59:52 -172.790119 0.0047 BFGS: 348 13:59:52 -172.787862 0.0558 BFGS: 349 13:59:53 -172.787865 0.0557 BFGS: 350 13:59:53 -172.790115 0.0095 BFGS: 351 13:59:54 -172.790119 0.0074 BFGS: 352 13:59:54 -172.787861 0.0556 BFGS: 353 13:59:55 -172.790119 0.0032 BFGS: 354 13:59:55 -172.787865 0.0556 BFGS: 355 13:59:55 -172.790119 0.0006 BFGS: 356 13:59:56 -172.790119 0.0016 BFGS: 357 13:59:56 -172.787865 0.0558 BFGS: 358 13:59:57 -172.790119 0.0020 BFGS: 359 13:59:57 -172.790119 0.0015 BFGS: 360 13:59:57 -172.790119 0.0013 BFGS: 361 13:59:57 -172.790119 0.0007 BFGS: 362 13:59:58 -172.790119 0.0006 BFGS: 363 13:59:58 -172.790119 0.0003 BFGS: 364 13:59:59 -172.790119 0.0002 BFGS: 365 13:59:59 -172.790119 0.0000 BFGS: 366 13:59:59 -172.790119 0.0000 BFGS: 367 14:00:00 -172.790119 0.0000 BFGS: 368 14:00:00 -172.790119 0.0000 BFGS: 369 14:00:01 -172.790119 0.0000 BFGS: 370 14:00:01 -172.790119 0.0000 BFGS: 371 14:00:01 -172.790119 0.0000 BFGS: 372 14:00:02 -172.790119 0.0000 BFGS: 373 14:00:02 -172.790119 0.0000 BFGS: 374 14:00:03 -172.790119 0.0000 BFGS: 375 14:00:03 -172.790119 0.0001 BFGS: 376 14:00:03 -172.790119 0.0001 BFGS: 377 14:00:03 -172.790119 0.0002 BFGS: 378 14:00:04 -172.790119 0.0003 BFGS: 379 14:00:04 -172.790119 0.0002 BFGS: 380 14:00:04 -172.790119 0.0001 BFGS: 381 14:00:05 -172.790119 0.0000 BFGS: 382 14:00:05 -172.790119 0.0000 BFGS: 383 14:00:05 -172.790119 0.0000 BFGS: 384 14:00:06 -172.790119 0.0000 BFGS: 385 14:00:06 -172.790119 0.0000 BFGS: 386 14:00:07 -172.790119 0.0000 Minimization converged after 386 steps. Maximum force component: 4.680369602259083e-09 eV/Angstrom Maximum stress component: 5.833734381210506e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0. 0.88407008 0.93604387] [0.5 0.11592992 0.43604387] [0. 0.34188948 0.28604955] [0.5 0.65811052 0.78604955] [0. 0.33679154 0.58054991] [0.5 0.66320846 0.08054991] [0.18271136 0.6709673 0.43498866] [0.31728864 0.3290327 0.93498866] [0.68271136 0.3290327 0.93498866] [0.81728864 0.6709673 0.43498866] [0. 0.45174384 0.18215656] [0.5 0.54825616 0.68215656] [0. 0.44255385 0.68603321] [0.5 0.55744615 0.18603321] [0.12445868 0.22325224 0.27900355] [0.37554132 0.77674776 0.77900355] [0.62445868 0.77674776 0.77900355] [0.87554132 0.22325224 0.27900355] [0.31467177 0.56587649 0.43475605] [0.18532823 0.43412351 0.93475605] [0.81467177 0.43412351 0.93475605] [0.68532823 0.56587649 0.43475605] [0.18853907 0.78912408 0.53515452] [0.31146093 0.21087592 0.03515452] [0.68853907 0.21087592 0.03515452] [0.81146093 0.78912408 0.53515452] [0.18794073 0.78976575 0.33506629] [0.31205927 0.21023425 0.83506629] [0.68794073 0.21023425 0.83506629] [0.81205927 0.78976575 0.33506629] [0.12481147 0.21838942 0.58570946] [0.37518853 0.78161058 0.08570946] [0.62481147 0.78161058 0.08570946] [0.87518853 0.21838942 0.58570946] [0. 0.88311302 0.80511727] [0.5 0.11688698 0.30511727] [0. 0.50427881 0.4343864 ] [0.5 0.49572119 0.9343864 ] [0. 0.88550499 0.08350616] [0.5 0.11449501 0.58350616]] cellpar = Cell([7.04643409539221, 5.516148422806125, 8.79260573115689]) forces = [[-1.38966409e-30 -5.14636171e-10 1.64134732e-09] [ 6.94832047e-31 5.14636171e-10 1.64134732e-09] [-2.77932819e-30 1.91741316e-09 1.79913029e-09] [ 5.55865638e-30 -1.91741316e-09 1.79913029e-09] [ 0.00000000e+00 2.37903512e-10 -3.43425238e-10] [ 5.55865638e-30 -2.37903512e-10 -3.43425238e-10] [ 1.18661159e-10 -2.93764992e-11 -2.72087789e-11] [-1.18661159e-10 2.93764992e-11 -2.72087789e-11] [ 1.18661159e-10 2.93764992e-11 -2.72087789e-11] [-1.18661159e-10 -2.93764992e-11 -2.72087789e-11] [ 0.00000000e+00 -1.31279484e-10 3.56612535e-10] [ 0.00000000e+00 1.31279484e-10 3.56612535e-10] [-3.47416024e-31 -2.62643090e-10 1.78165253e-10] [ 3.47416024e-31 2.62643090e-10 1.78165253e-10] [-1.86877437e-10 2.77091575e-10 5.31712988e-11] [ 1.86877437e-10 -2.77091575e-10 5.31712988e-11] [-1.86877437e-10 -2.77091575e-10 5.31712988e-11] [ 1.86877437e-10 2.77091575e-10 5.31712988e-11] [ 1.55969813e-10 -2.31695198e-10 -5.39789508e-11] [-1.55969813e-10 2.31695198e-10 -5.39789508e-11] [ 1.55969813e-10 2.31695198e-10 -5.39789508e-11] [-1.55969813e-10 -2.31695198e-10 -5.39789508e-11] [-2.81691398e-11 3.59883180e-10 2.84112234e-10] [ 2.81691398e-11 -3.59883180e-10 2.84112234e-10] [-2.81691398e-11 -3.59883180e-10 2.84112234e-10] [ 2.81691398e-11 3.59883180e-10 2.84112234e-10] [ 7.23563271e-11 2.42327375e-10 -1.77750372e-10] [-7.23563271e-11 -2.42327375e-10 -1.77750372e-10] [ 7.23563271e-11 -2.42327375e-10 -1.77750372e-10] [-7.23563271e-11 2.42327375e-10 -1.77750372e-10] [-2.70296512e-10 1.56862993e-10 3.17339566e-11] [ 2.70296512e-10 -1.56862993e-10 3.17339566e-11] [-2.70296512e-10 -1.56862993e-10 3.17339566e-11] [ 2.70296512e-10 1.56862993e-10 3.17339566e-11] [ 0.00000000e+00 3.29003977e-10 -4.68036960e-09] [ 0.00000000e+00 -3.29003977e-10 -4.68036960e-09] [ 2.77932819e-30 -2.00089886e-09 -1.23742407e-09] [-5.55865638e-30 2.00089886e-09 -1.23742407e-09] [ 0.00000000e+00 -1.14476487e-09 2.06582081e-09] [ 0.00000000e+00 1.14476487e-09 2.06582081e-09]] stress = [-4.76075891e-12 -1.20273342e-11 -5.83373438e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.279216182632554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0