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 15:53:35 -168.456939 21.765445 BFGS: 1 15:53:35 -169.791314 16.833541 BFGS: 2 15:53:35 -169.633146 17.990659 BFGS: 3 15:53:35 -170.983311 9.218006 BFGS: 4 15:53:35 -171.451659 9.831374 BFGS: 5 15:53:35 -171.745299 5.209108 BFGS: 6 15:53:35 -172.122789 7.229576 BFGS: 7 15:53:35 -172.496579 4.559422 BFGS: 8 15:53:35 -172.717602 1.832715 BFGS: 9 15:53:35 -172.746577 0.661738 BFGS: 10 15:53:35 -172.747995 0.075826 BFGS: 11 15:53:35 -172.748785 0.199417 BFGS: 12 15:53:35 -172.750593 0.327834 BFGS: 13 15:53:35 -172.751629 0.232742 BFGS: 14 15:53:35 -172.752794 0.057966 BFGS: 15 15:53:36 -172.754403 0.296610 BFGS: 16 15:53:36 -172.757419 0.569158 BFGS: 17 15:53:36 -172.761895 0.693825 BFGS: 18 15:53:36 -172.766824 0.509359 BFGS: 19 15:53:36 -172.770039 0.149096 BFGS: 20 15:53:36 -172.771396 0.113453 BFGS: 21 15:53:36 -172.772017 0.151881 BFGS: 22 15:53:36 -172.772423 0.108716 BFGS: 23 15:53:36 -172.772817 0.035498 BFGS: 24 15:53:36 -172.773376 0.160750 BFGS: 25 15:53:36 -172.774201 0.257315 BFGS: 26 15:53:37 -172.775231 0.255043 BFGS: 27 15:53:37 -172.776189 0.135686 BFGS: 28 15:53:37 -172.776900 0.041108 BFGS: 29 15:53:37 -172.777453 0.128826 BFGS: 30 15:53:37 -172.778039 0.157423 BFGS: 31 15:53:37 -172.780914 0.136938 BFGS: 32 15:53:37 -172.777834 0.182023 BFGS: 33 15:53:37 -172.779223 0.029153 BFGS: 34 15:53:38 -172.779540 0.030497 BFGS: 35 15:53:38 -172.781469 0.058568 BFGS: 36 15:53:38 -172.782218 0.036436 BFGS: 37 15:53:38 -172.779608 0.030358 BFGS: 38 15:53:38 -172.779832 0.029616 BFGS: 39 15:53:39 -172.779541 0.082593 BFGS: 40 15:53:39 -172.782144 0.050023 BFGS: 41 15:53:39 -172.778822 0.059891 BFGS: 42 15:53:40 -172.779643 0.033521 BFGS: 43 15:53:40 -172.778093 0.102358 BFGS: 44 15:53:40 -172.782371 0.045694 BFGS: 45 15:53:41 -172.778913 0.065620 BFGS: 46 15:53:41 -172.779731 0.034799 BFGS: 47 15:53:41 -172.777215 0.135540 BFGS: 48 15:53:41 -172.782415 0.047271 BFGS: 49 15:53:42 -172.779028 0.068810 BFGS: 50 15:53:42 -172.779858 0.035430 BFGS: 51 15:53:42 -172.777294 0.138322 BFGS: 52 15:53:42 -172.782449 0.048873 BFGS: 53 15:53:42 -172.779098 0.066915 BFGS: 54 15:53:43 -172.779977 0.036010 BFGS: 55 15:53:43 -172.777389 0.139523 BFGS: 56 15:53:43 -172.782492 0.049996 BFGS: 57 15:53:43 -172.779185 0.064094 BFGS: 58 15:53:43 -172.780103 0.036487 BFGS: 59 15:53:43 -172.777464 0.140141 BFGS: 60 15:53:43 -172.782530 0.051047 BFGS: 61 15:53:44 -172.779279 0.061972 BFGS: 62 15:53:44 -172.780232 0.036921 BFGS: 63 15:53:44 -172.777526 0.140326 BFGS: 64 15:53:44 -172.782565 0.054137 BFGS: 65 15:53:45 -172.779377 0.060448 BFGS: 66 15:53:45 -172.780365 0.037338 BFGS: 67 15:53:45 -172.777579 0.140285 BFGS: 68 15:53:45 -172.782599 0.057488 BFGS: 69 15:53:46 -172.779480 0.059357 BFGS: 70 15:53:46 -172.780500 0.037753 BFGS: 71 15:53:46 -172.777625 0.140173 BFGS: 72 15:53:46 -172.782631 0.060808 BFGS: 73 15:53:47 -172.779585 0.058567 BFGS: 74 15:53:47 -172.780637 0.038881 BFGS: 75 15:53:47 -172.777664 0.140083 BFGS: 76 15:53:47 -172.782663 0.064073 BFGS: 77 15:53:48 -172.779692 0.057987 BFGS: 78 15:53:48 -172.780774 0.040553 BFGS: 79 15:53:48 -172.777699 0.140067 BFGS: 80 15:53:48 -172.782694 0.067262 BFGS: 81 15:53:48 -172.779801 0.057556 BFGS: 82 15:53:48 -172.780911 0.042193 BFGS: 83 15:53:48 -172.777728 0.140151 BFGS: 84 15:53:49 -172.782724 0.070360 BFGS: 85 15:53:49 -172.779911 0.057237 BFGS: 86 15:53:49 -172.781049 0.043799 BFGS: 87 15:53:49 -172.777753 0.140343 BFGS: 88 15:53:49 -172.782754 0.073354 BFGS: 89 15:53:49 -172.780021 0.057008 BFGS: 90 15:53:50 -172.781186 0.045364 BFGS: 91 15:53:50 -172.777774 0.140643 BFGS: 92 15:53:50 -172.782783 0.076235 BFGS: 93 15:53:50 -172.780131 0.056857 BFGS: 94 15:53:50 -172.781322 0.046883 BFGS: 95 15:53:50 -172.777792 0.141047 BFGS: 96 15:53:51 -172.782812 0.078997 BFGS: 97 15:53:51 -172.780241 0.056779 BFGS: 98 15:53:51 -172.781456 0.048351 BFGS: 99 15:53:51 -172.777807 0.141548 BFGS: 100 15:53:52 -172.782840 0.081633 BFGS: 101 15:53:52 -172.780350 0.056770 BFGS: 102 15:53:52 -172.783805 0.048715 BFGS: 103 15:53:53 -172.781274 0.043402 BFGS: 104 15:53:53 -172.781507 0.046580 BFGS: 105 15:53:53 -172.778362 0.211757 BFGS: 106 15:53:53 -172.782999 0.077443 BFGS: 107 15:53:54 -172.780627 0.048783 BFGS: 108 15:53:54 -172.783860 0.053771 BFGS: 109 15:53:54 -172.781561 0.045044 BFGS: 110 15:53:54 -172.783975 0.046004 BFGS: 111 15:53:55 -172.784032 0.043016 BFGS: 112 15:53:55 -172.781605 0.051069 BFGS: 113 15:53:55 -172.781790 0.049589 BFGS: 114 15:53:55 -172.779378 0.149193 BFGS: 115 15:53:55 -172.783897 0.054383 BFGS: 116 15:53:56 -172.781426 0.060636 BFGS: 117 15:53:56 -172.784806 0.025373 BFGS: 118 15:53:56 -172.782490 0.056054 BFGS: 119 15:53:56 -172.782779 0.057367 BFGS: 120 15:53:57 -172.784370 0.206764 BFGS: 121 15:53:57 -172.784931 0.038979 BFGS: 122 15:53:57 -172.785232 0.035152 BFGS: 123 15:53:58 -172.782832 0.062693 BFGS: 124 15:53:58 -172.785360 0.019958 BFGS: 125 15:53:58 -172.785412 0.014912 BFGS: 126 15:53:59 -172.783194 0.070800 BFGS: 127 15:53:59 -172.785541 0.060472 BFGS: 128 15:54:00 -172.785656 0.055183 BFGS: 129 15:54:00 -172.786831 0.138932 BFGS: 130 15:54:00 -172.786880 0.089730 BFGS: 131 15:54:01 -172.787002 0.084653 BFGS: 132 15:54:01 -172.787119 0.195741 BFGS: 133 15:54:02 -172.787450 0.333253 BFGS: 134 15:54:02 -172.785290 0.228248 BFGS: 135 15:54:02 -172.785446 0.301936 BFGS: 136 15:54:03 -172.788013 0.026052 BFGS: 137 15:54:03 -172.785916 0.072743 BFGS: 138 15:54:03 -172.786059 0.059148 BFGS: 139 15:54:04 -172.786336 0.223677 BFGS: 140 15:54:04 -172.788647 0.227177 BFGS: 141 15:54:04 -172.788712 0.121033 BFGS: 142 15:54:05 -172.786523 0.052330 BFGS: 143 15:54:05 -172.788781 0.052698 BFGS: 144 15:54:06 -172.788794 0.048189 BFGS: 145 15:54:06 -172.786619 0.050199 BFGS: 146 15:54:06 -172.788901 0.052821 BFGS: 147 15:54:07 -172.788946 0.049979 BFGS: 148 15:54:07 -172.789026 0.022493 BFGS: 149 15:54:07 -172.789054 0.014595 BFGS: 150 15:54:08 -172.789147 0.016845 BFGS: 151 15:54:08 -172.786961 0.053211 BFGS: 152 15:54:08 -172.787036 0.054075 BFGS: 153 15:54:09 -172.789445 0.028501 BFGS: 154 15:54:09 -172.789456 0.019325 BFGS: 155 15:54:10 -172.789469 0.004376 BFGS: 156 15:54:10 -172.789472 0.004368 BFGS: 157 15:54:10 -172.787224 0.060097 BFGS: 158 15:54:11 -172.789481 0.005750 BFGS: 159 15:54:11 -172.789485 0.006187 BFGS: 160 15:54:11 -172.789505 0.006822 BFGS: 161 15:54:12 -172.789510 0.006530 BFGS: 162 15:54:12 -172.789525 0.005683 BFGS: 163 15:54:12 -172.789543 0.007546 BFGS: 164 15:54:13 -172.789582 0.012461 BFGS: 165 15:54:13 -172.789626 0.011884 BFGS: 166 15:54:14 -172.789665 0.007806 BFGS: 167 15:54:14 -172.789691 0.007595 BFGS: 168 15:54:15 -172.787458 0.056716 BFGS: 169 15:54:15 -172.789731 0.014391 BFGS: 170 15:54:16 -172.789743 0.009461 BFGS: 171 15:54:16 -172.789758 0.006260 BFGS: 172 15:54:17 -172.789767 0.008806 BFGS: 173 15:54:17 -172.789802 0.017282 BFGS: 174 15:54:17 -172.789840 0.018133 BFGS: 175 15:54:18 -172.789873 0.009753 BFGS: 176 15:54:18 -172.787629 0.059486 BFGS: 177 15:54:18 -172.789887 0.006123 BFGS: 178 15:54:18 -172.789889 0.005731 BFGS: 179 15:54:19 -172.789900 0.005942 BFGS: 180 15:54:19 -172.789903 0.006451 BFGS: 181 15:54:19 -172.789907 0.007072 BFGS: 182 15:54:20 -172.789910 0.007318 BFGS: 183 15:54:20 -172.789917 0.007710 BFGS: 184 15:54:21 -172.789927 0.008829 BFGS: 185 15:54:21 -172.787683 0.056940 BFGS: 186 15:54:21 -172.787695 0.057062 BFGS: 187 15:54:22 -172.789975 0.004375 BFGS: 188 15:54:22 -172.789983 0.004837 BFGS: 189 15:54:23 -172.790005 0.004286 BFGS: 190 15:54:23 -172.790009 0.006076 BFGS: 191 15:54:23 -172.790011 0.006878 BFGS: 192 15:54:24 -172.790011 0.006694 BFGS: 193 15:54:24 -172.790011 0.005603 BFGS: 194 15:54:24 -172.787760 0.056569 BFGS: 195 15:54:25 -172.790011 0.004289 BFGS: 196 15:54:25 -172.790012 0.003585 BFGS: 197 15:54:25 -172.787764 0.057312 BFGS: 198 15:54:26 -172.787767 0.056594 BFGS: 199 15:54:26 -172.787778 0.054395 BFGS: 200 15:54:27 -172.787787 0.053780 BFGS: 201 15:54:27 -172.787808 0.053682 BFGS: 202 15:54:27 -172.787828 0.054694 BFGS: 203 15:54:28 -172.787850 0.056404 BFGS: 204 15:54:28 -172.790096 0.010618 BFGS: 205 15:54:28 -172.790105 0.011080 BFGS: 206 15:54:29 -172.790108 0.010412 BFGS: 207 15:54:29 -172.790109 0.007828 BFGS: 208 15:54:29 -172.787845 0.055582 BFGS: 209 15:54:30 -172.790110 0.005937 BFGS: 210 15:54:30 -172.790110 0.003833 BFGS: 211 15:54:30 -172.787854 0.056343 BFGS: 212 15:54:31 -172.790110 0.003337 BFGS: 213 15:54:31 -172.790110 0.002871 BFGS: 214 15:54:31 -172.787854 0.056674 BFGS: 215 15:54:31 -172.787856 0.056355 BFGS: 216 15:54:32 -172.790058 0.022504 BFGS: 217 15:54:32 -172.790093 0.015627 BFGS: 218 15:54:32 -172.787823 0.059993 BFGS: 219 15:54:33 -172.790104 0.011518 BFGS: 220 15:54:33 -172.790108 0.008588 BFGS: 221 15:54:33 -172.787810 0.058621 BFGS: 222 15:54:34 -172.787851 0.056923 BFGS: 223 15:54:34 -172.789934 0.027259 BFGS: 224 15:54:34 -172.790053 0.018877 BFGS: 225 15:54:35 -172.787694 0.061741 BFGS: 226 15:54:35 -172.790102 0.011683 BFGS: 227 15:54:36 -172.787839 0.057404 BFGS: 228 15:54:36 -172.790107 0.009868 BFGS: 229 15:54:36 -172.790109 0.007587 BFGS: 230 15:54:36 -172.787813 0.056724 BFGS: 231 15:54:37 -172.787849 0.056556 BFGS: 232 15:54:37 -172.789856 0.036611 BFGS: 233 15:54:38 -172.790025 0.017651 BFGS: 234 15:54:38 -172.787632 0.055727 BFGS: 235 15:54:38 -172.790103 0.011721 BFGS: 236 15:54:39 -172.787822 0.056410 BFGS: 237 15:54:39 -172.790110 0.008656 BFGS: 238 15:54:39 -172.787853 0.056299 BFGS: 239 15:54:39 -172.790111 0.007268 BFGS: 240 15:54:40 -172.790111 0.005504 BFGS: 241 15:54:40 -172.787844 0.056227 BFGS: 242 15:54:40 -172.787855 0.056217 BFGS: 243 15:54:41 -172.789790 0.077777 BFGS: 244 15:54:41 -172.790026 0.017470 BFGS: 245 15:54:41 -172.787607 0.094642 BFGS: 246 15:54:42 -172.790109 0.010337 BFGS: 247 15:54:42 -172.787817 0.055818 BFGS: 248 15:54:42 -172.787854 0.056031 BFGS: 249 15:54:43 -172.789835 0.057695 BFGS: 250 15:54:43 -172.790032 0.016599 BFGS: 251 15:54:43 -172.787631 0.056548 BFGS: 252 15:54:43 -172.790109 0.010326 BFGS: 253 15:54:44 -172.787820 0.055884 BFGS: 254 15:54:44 -172.787856 0.056040 BFGS: 255 15:54:44 -172.789841 0.053528 BFGS: 256 15:54:44 -172.790031 0.016870 BFGS: 257 15:54:45 -172.787639 0.054265 BFGS: 258 15:54:45 -172.790108 0.010949 BFGS: 259 15:54:45 -172.787823 0.055924 BFGS: 260 15:54:46 -172.790113 0.002359 BFGS: 261 15:54:46 -172.787853 0.056110 BFGS: 262 15:54:46 -172.787858 0.056137 BFGS: 263 15:54:46 -172.789833 0.059371 BFGS: 264 15:54:47 -172.790027 0.017129 BFGS: 265 15:54:47 -172.787638 0.054283 BFGS: 266 15:54:47 -172.790106 0.011742 BFGS: 267 15:54:48 -172.787826 0.055925 BFGS: 268 15:54:48 -172.790112 0.008328 BFGS: 269 15:54:48 -172.787855 0.056044 BFGS: 270 15:54:48 -172.790113 0.006637 BFGS: 271 15:54:49 -172.790114 0.003809 BFGS: 272 15:54:49 -172.787853 0.056235 BFGS: 273 15:54:49 -172.787859 0.056106 BFGS: 274 15:54:49 -172.789885 0.022134 BFGS: 275 15:54:50 -172.790049 0.016709 BFGS: 276 15:54:50 -172.787672 0.056038 BFGS: 277 15:54:50 -172.790111 0.009676 BFGS: 278 15:54:50 -172.787829 0.056100 BFGS: 279 15:54:50 -172.787858 0.056075 BFGS: 280 15:54:51 -172.789885 0.035640 BFGS: 281 15:54:51 -172.790049 0.016501 BFGS: 282 15:54:51 -172.787670 0.055190 BFGS: 283 15:54:52 -172.790111 0.010112 BFGS: 284 15:54:52 -172.787830 0.056001 BFGS: 285 15:54:52 -172.787860 0.056034 BFGS: 286 15:54:52 -172.789880 0.039577 BFGS: 287 15:54:53 -172.790047 0.016593 BFGS: 288 15:54:53 -172.787669 0.054956 BFGS: 289 15:54:53 -172.790110 0.010714 BFGS: 290 15:54:53 -172.787832 0.055941 BFGS: 291 15:54:54 -172.790115 0.005454 BFGS: 292 15:54:54 -172.787856 0.056009 BFGS: 293 15:54:54 -172.787861 0.056022 BFGS: 294 15:54:55 -172.789872 0.045324 BFGS: 295 15:54:55 -172.790043 0.016853 BFGS: 296 15:54:55 -172.787663 0.054720 BFGS: 297 15:54:55 -172.790109 0.011509 BFGS: 298 15:54:56 -172.787834 0.055888 BFGS: 299 15:54:56 -172.790114 0.008570 BFGS: 300 15:54:56 -172.787859 0.055953 BFGS: 301 15:54:56 -172.790115 0.007377 BFGS: 302 15:54:57 -172.790116 0.006025 BFGS: 303 15:54:57 -172.787849 0.056045 BFGS: 304 15:54:57 -172.787860 0.055963 BFGS: 305 15:54:57 -172.789898 0.027630 BFGS: 306 15:54:58 -172.790062 0.015785 BFGS: 307 15:54:58 -172.787724 0.055154 BFGS: 308 15:54:58 -172.790112 0.010585 BFGS: 309 15:54:59 -172.787843 0.055855 BFGS: 310 15:54:59 -172.790116 0.007249 BFGS: 311 15:54:59 -172.787860 0.055913 BFGS: 312 15:54:59 -172.790116 0.005554 BFGS: 313 15:55:00 -172.790117 0.002710 BFGS: 314 15:55:00 -172.787859 0.056092 BFGS: 315 15:55:00 -172.787862 0.055965 BFGS: 316 15:55:00 -172.790000 0.018844 BFGS: 317 15:55:00 -172.790088 0.014345 BFGS: 318 15:55:01 -172.787784 0.056160 BFGS: 319 15:55:01 -172.790116 0.008416 BFGS: 320 15:55:01 -172.787850 0.055921 BFGS: 321 15:55:01 -172.787863 0.055892 BFGS: 322 15:55:02 -172.789981 0.022766 BFGS: 323 15:55:02 -172.790085 0.014507 BFGS: 324 15:55:02 -172.787781 0.055433 BFGS: 325 15:55:02 -172.790115 0.009708 BFGS: 326 15:55:03 -172.787852 0.055814 BFGS: 327 15:55:03 -172.790117 0.006864 BFGS: 328 15:55:03 -172.787863 0.055830 BFGS: 329 15:55:03 -172.790117 0.005628 BFGS: 330 15:55:03 -172.790118 0.004329 BFGS: 331 15:55:04 -172.787858 0.055929 BFGS: 332 15:55:04 -172.787863 0.055835 BFGS: 333 15:55:04 -172.790075 0.014538 BFGS: 334 15:55:04 -172.790108 0.011695 BFGS: 335 15:55:05 -172.787832 0.055608 BFGS: 336 15:55:05 -172.790118 0.004989 BFGS: 337 15:55:05 -172.787859 0.055737 BFGS: 338 15:55:05 -172.787864 0.055757 BFGS: 339 15:55:05 -172.790065 0.014806 BFGS: 340 15:55:06 -172.790106 0.012313 BFGS: 341 15:55:06 -172.787829 0.055347 BFGS: 342 15:55:06 -172.790118 0.008208 BFGS: 343 15:55:06 -172.787860 0.055662 BFGS: 344 15:55:06 -172.790119 0.005990 BFGS: 345 15:55:06 -172.787865 0.055698 BFGS: 346 15:55:06 -172.790119 0.005185 BFGS: 347 15:55:06 -172.790119 0.004682 BFGS: 348 15:55:07 -172.787862 0.055762 BFGS: 349 15:55:07 -172.787865 0.055700 BFGS: 350 15:55:07 -172.790115 0.009520 BFGS: 351 15:55:07 -172.790119 0.007387 BFGS: 352 15:55:07 -172.787861 0.055607 BFGS: 353 15:55:07 -172.790119 0.003197 BFGS: 354 15:55:07 -172.787865 0.055630 BFGS: 355 15:55:07 -172.790119 0.000575 BFGS: 356 15:55:07 -172.790119 0.001633 BFGS: 357 15:55:07 -172.787865 0.055793 BFGS: 358 15:55:07 -172.790119 0.001987 BFGS: 359 15:55:08 -172.790119 0.001535 BFGS: 360 15:55:08 -172.790119 0.001309 BFGS: 361 15:55:08 -172.790119 0.000670 BFGS: 362 15:55:08 -172.790119 0.000552 BFGS: 363 15:55:08 -172.790119 0.000330 BFGS: 364 15:55:08 -172.790119 0.000214 BFGS: 365 15:55:08 -172.790119 0.000031 BFGS: 366 15:55:08 -172.790119 0.000021 BFGS: 367 15:55:08 -172.790119 0.000008 BFGS: 368 15:55:08 -172.790119 0.000004 BFGS: 369 15:55:08 -172.790119 0.000016 BFGS: 370 15:55:08 -172.790119 0.000028 BFGS: 371 15:55:08 -172.790119 0.000042 BFGS: 372 15:55:08 -172.790119 0.000045 BFGS: 373 15:55:08 -172.790119 0.000031 BFGS: 374 15:55:09 -172.790119 0.000009 BFGS: 375 15:55:09 -172.790119 0.000063 BFGS: 376 15:55:09 -172.790119 0.000140 BFGS: 377 15:55:09 -172.790119 0.000226 BFGS: 378 15:55:09 -172.790119 0.000267 BFGS: 379 15:55:09 -172.790119 0.000194 BFGS: 380 15:55:09 -172.790119 0.000066 BFGS: 381 15:55:09 -172.790119 0.000007 BFGS: 382 15:55:09 -172.790119 0.000001 BFGS: 383 15:55:09 -172.790119 0.000000 BFGS: 384 15:55:09 -172.790119 0.000000 BFGS: 385 15:55:09 -172.790119 0.000000 BFGS: 386 15:55:09 -172.790119 0.000000 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