element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B5CD_hR54_161_2b_5b_b_b Parameter names: ['a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.514628', '1.2062069', '0.69222332', '0.90719908', '0.50339295', '0.70262604', '0.037987377', '0.37202327', '0.67928086', '0.28977969', '0.34035701', '0.61389078', '0.21365904', '0.53303942', '0.81216722', '0.90195935', '0.56811626', '0.59834466', '0.93572694', '0.59562991', '0.66669015', '0.7857935', '0.44754403', '0.6574486', '0.19047165', '0.41604927', '0.75498184', '0.003310305', '0.22958873'] 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', 'N', 'O'] representative atom coordinates = [[0.99128487 0.1975455 0.70093845] [0.33174714 0.99885563 0.3708789 ] [0.24280834 0.09611551 0.43647252] [0.16036103 0.92049033 0.45352975] [0.05141961 0.19263135 0.76074761] [0.88844416 0.11427059 0.7099005 ] [0.03334759 0.18579853 0.63334256] [0.23612543 0.0052739 0.42132317] [0.42568821 0.0997049 0.32929362]] spacegroup = 161 cell = [[11.5146, 0, 0], [-5.7573, 9.9719361144163, 0], [0, 0, 13.889]] ========================================= Step Time Energy fmax BFGS: 0 17:56:49 -712.147238 9.001607 BFGS: 1 17:56:50 -717.616971 14.252161 BFGS: 2 17:56:51 -725.101645 3.883682 BFGS: 3 17:56:52 -723.995860 7.150456 BFGS: 4 17:56:53 -728.802729 7.425844 BFGS: 5 17:56:54 -720.862171 12.029238 BFGS: 6 17:56:55 -727.203577 5.711494 BFGS: 7 17:56:56 -729.758543 6.701021 BFGS: 8 17:56:57 -729.016528 4.774289 BFGS: 9 17:56:58 -729.787330 5.315840 BFGS: 10 17:56:58 -715.447412 23.479077 BFGS: 11 17:56:59 -728.650825 8.232322 BFGS: 12 17:57:00 -723.905174 8.068339 BFGS: 13 17:57:01 -728.788386 4.976339 BFGS: 14 17:57:02 -729.677365 9.854173 BFGS: 15 17:57:03 -729.850891 4.387421 BFGS: 16 17:57:04 -730.490883 4.515051 BFGS: 17 17:57:05 -716.690697 21.281113 BFGS: 18 17:57:07 -729.476943 7.833514 BFGS: 19 17:57:09 -724.883703 6.484961 BFGS: 20 17:57:11 -729.349862 3.663549 BFGS: 21 17:57:13 -728.753785 9.207010 BFGS: 22 17:57:16 -730.560782 4.127708 BFGS: 23 17:57:18 -731.222643 1.324555 BFGS: 24 17:57:20 -731.353404 2.661925 BFGS: 25 17:57:23 -731.586102 1.074836 BFGS: 26 17:57:25 -732.121939 1.460080 BFGS: 27 17:57:27 -732.468761 1.005719 BFGS: 28 17:57:28 -732.694864 0.923450 BFGS: 29 17:57:29 -732.892099 0.944244 BFGS: 30 17:57:32 -733.055172 0.917021 BFGS: 31 17:57:37 -733.283303 0.861302 BFGS: 32 17:57:42 -733.485316 0.833253 BFGS: 33 17:57:48 -733.697419 0.590153 BFGS: 34 17:57:53 -733.891926 0.343620 BFGS: 35 17:58:00 -734.072510 0.311530 BFGS: 36 17:58:06 -734.238136 0.340176 BFGS: 37 17:58:12 -734.390500 0.389824 BFGS: 38 17:58:19 -734.526525 0.405289 BFGS: 39 17:58:23 -734.647539 0.382794 BFGS: 40 17:58:24 -734.749837 0.413914 BFGS: 41 17:58:26 -734.842230 0.401588 BFGS: 42 17:58:28 -734.921479 0.424487 BFGS: 43 17:58:31 -735.003391 0.391918 BFGS: 44 17:58:33 -735.031968 0.393574 BFGS: 45 17:58:34 -735.108217 0.373718 BFGS: 46 17:58:35 -735.209352 0.345559 BFGS: 47 17:58:37 -735.334596 0.563668 BFGS: 48 17:58:39 -735.467517 0.864627 BFGS: 49 17:58:40 -735.601547 1.145288 BFGS: 50 17:58:42 -735.718627 0.330928 BFGS: 51 17:58:44 -735.762492 0.300478 BFGS: 52 17:58:45 -735.818138 0.201299 BFGS: 53 17:58:47 -735.854463 0.256320 BFGS: 54 17:58:48 -735.875864 0.123957 BFGS: 55 17:58:50 -735.888434 0.100884 BFGS: 56 17:58:51 -735.901344 0.129602 BFGS: 57 17:58:53 -735.914620 0.173256 BFGS: 58 17:58:54 -735.926021 0.164478 BFGS: 59 17:58:55 -735.936531 0.127762 BFGS: 60 17:58:57 -735.948992 0.129704 BFGS: 61 17:58:58 -735.963630 0.123162 BFGS: 62 17:58:59 -735.976804 0.113247 BFGS: 63 17:59:01 -735.986064 0.096980 BFGS: 64 17:59:02 -735.993442 0.086313 BFGS: 65 17:59:03 -736.002354 0.163508 BFGS: 66 17:59:05 -736.013922 0.235764 BFGS: 67 17:59:06 -736.025720 0.251224 BFGS: 68 17:59:07 -736.034117 0.187207 BFGS: 69 17:59:09 -736.039095 0.101725 BFGS: 70 17:59:10 -736.042772 0.094769 BFGS: 71 17:59:11 -736.046768 0.096384 BFGS: 72 17:59:13 -736.050693 0.113243 BFGS: 73 17:59:14 -736.053358 0.093605 BFGS: 74 17:59:15 -736.054926 0.091909 BFGS: 75 17:59:17 -736.056577 0.090773 BFGS: 76 17:59:18 -736.059787 0.132389 BFGS: 77 17:59:20 -736.066832 0.249390 BFGS: 78 17:59:24 -736.074265 0.309943 BFGS: 79 17:59:27 -736.082297 0.343701 BFGS: 80 17:59:29 -736.090738 0.363475 BFGS: 81 17:59:31 -736.099446 0.375312 BFGS: 82 17:59:33 -736.108334 0.382291 BFGS: 83 17:59:34 -736.117344 0.386148 BFGS: 84 17:59:37 -736.126442 0.387954 BFGS: 85 17:59:39 -736.135601 0.388343 BFGS: 86 17:59:40 -736.144804 0.387749 BFGS: 87 17:59:42 -736.154038 0.386459 BFGS: 88 17:59:45 -736.163291 0.384667 BFGS: 89 17:59:49 -736.172557 0.382511 BFGS: 90 17:59:56 -736.181828 0.380090 BFGS: 91 18:00:02 -736.191098 0.377477 BFGS: 92 18:00:09 -736.200363 0.374724 BFGS: 93 18:00:15 -736.209617 0.371874 BFGS: 94 18:00:22 -736.218858 0.368958 BFGS: 95 18:00:24 -736.228082 0.366002 BFGS: 96 18:00:28 -736.237286 0.363027 BFGS: 97 18:00:34 -736.246467 0.360048 BFGS: 98 18:00:37 -736.255623 0.357080 BFGS: 99 18:00:42 -736.264751 0.354134 BFGS: 100 18:00:48 -736.273849 0.351220 BFGS: 101 18:00:52 -736.282916 0.348347 BFGS: 102 18:00:53 -736.291950 0.345522 BFGS: 103 18:00:58 -736.303129 0.342753 BFGS: 104 18:01:04 -736.312066 0.340182 BFGS: 105 18:01:09 -736.321008 0.337772 BFGS: 106 18:01:09 -736.329905 0.335519 BFGS: 107 18:01:11 -736.338770 0.332887 BFGS: 108 18:01:12 -736.347594 0.330715 BFGS: 109 18:01:14 -736.356380 0.328274 BFGS: 110 18:01:16 -736.365126 0.326194 BFGS: 111 18:01:19 -736.373832 0.323979 BFGS: 112 18:01:21 -736.382498 0.322048 BFGS: 113 18:01:23 -736.391124 0.320065 BFGS: 114 18:01:23 -736.399709 0.318326 BFGS: 115 18:01:27 -736.408256 0.316587 BFGS: 116 18:01:30 -736.416763 0.315074 BFGS: 117 18:01:34 -736.425233 0.313597 BFGS: 118 18:01:38 -736.433665 0.312344 BFGS: 119 18:01:43 -736.442063 0.311152 BFGS: 120 18:01:49 -736.450425 0.310192 BFGS: 121 18:01:55 -736.458756 0.309312 BFGS: 122 18:01:57 -736.467057 0.308683 BFGS: 123 18:02:00 -736.475331 0.308148 BFGS: 124 18:02:02 -736.483579 0.307889 BFGS: 125 18:02:04 -736.491808 0.307733 BFGS: 126 18:02:05 -736.500018 0.307888 BFGS: 127 18:02:07 -736.508216 0.308145 BFGS: 128 18:02:09 -736.516403 0.308754 BFGS: 129 18:02:10 -736.524588 0.309458 BFGS: 130 18:02:12 -736.532771 0.310540 BFGS: 131 18:02:13 -736.540958 0.311769 BFGS: 132 18:02:15 -736.549165 0.313454 BFGS: 133 18:02:17 -736.557419 0.314684 BFGS: 134 18:02:18 -736.565722 0.316814 BFGS: 135 18:02:20 -736.574115 0.317286 BFGS: 136 18:02:26 -736.582564 0.322034 BFGS: 137 18:02:29 -736.590922 0.333700 BFGS: 138 18:02:34 -736.599654 0.334238 BFGS: 139 18:02:39 -736.608473 0.335823 BFGS: 140 18:02:45 -736.617472 0.337365 BFGS: 141 18:02:49 -736.626664 0.338844 BFGS: 142 18:02:55 -736.636088 0.340492 BFGS: 143 18:03:00 -736.653696 0.342217 BFGS: 144 18:03:02 -736.663786 0.343908 BFGS: 145 18:03:06 -736.674051 0.344522 BFGS: 146 18:03:10 -736.684730 0.347872 BFGS: 147 18:03:11 -736.695830 0.349972 BFGS: 148 18:03:12 -736.707461 0.353732 BFGS: 149 18:03:13 -736.719662 0.357225 BFGS: 150 18:03:15 -736.732516 0.361942 BFGS: 151 18:03:16 -736.746070 0.366952 BFGS: 152 18:03:17 -736.760369 0.372947 BFGS: 153 18:03:18 -736.775415 0.379343 BFGS: 154 18:03:20 -736.791175 0.386286 BFGS: 155 18:03:21 -736.807549 0.393170 BFGS: 156 18:03:22 -736.852052 0.399822 BFGS: 157 18:03:23 -736.868793 0.406317 BFGS: 158 18:03:25 -736.885470 0.413880 BFGS: 159 18:03:26 -736.910317 0.422596 BFGS: 160 18:03:27 -736.926771 0.429493 BFGS: 161 18:03:29 -736.942896 0.432430 BFGS: 162 18:03:30 -736.958655 0.435236 BFGS: 163 18:03:33 -736.973968 0.433588 BFGS: 164 18:03:36 -736.988773 0.429961 BFGS: 165 18:03:39 -737.003018 0.422326 BFGS: 166 18:03:43 -737.015149 0.412341 BFGS: 167 18:03:46 -737.028228 0.398466 BFGS: 168 18:03:50 -737.040687 0.384288 BFGS: 169 18:03:53 -737.052551 0.366339 BFGS: 170 18:03:57 -737.063849 0.348113 BFGS: 171 18:04:01 -737.074606 0.327496 BFGS: 172 18:04:04 -737.084864 0.307141 BFGS: 173 18:04:08 -737.094657 0.285305 BFGS: 174 18:04:11 -737.104030 0.264234 BFGS: 175 18:04:15 -737.113016 0.242278 BFGS: 176 18:04:19 -737.121657 0.221496 BFGS: 177 18:04:22 -737.129981 0.200169 BFGS: 178 18:04:26 -737.138026 0.180335 BFGS: 179 18:04:30 -737.145814 0.160096 BFGS: 180 18:04:34 -737.153377 0.141616 BFGS: 181 18:04:39 -737.160731 0.122712 BFGS: 182 18:04:44 -737.167903 0.110940 BFGS: 183 18:04:49 -737.174902 0.098674 BFGS: 184 18:04:53 -737.181752 0.089752 BFGS: 185 18:04:57 -737.190334 0.088803 BFGS: 186 18:05:02 -737.196937 0.088558 BFGS: 187 18:05:06 -737.203401 0.088817 BFGS: 188 18:05:10 -737.209764 0.092219 BFGS: 189 18:05:15 -737.216017 0.092500 BFGS: 190 18:05:20 -737.222181 0.095912 BFGS: 191 18:05:25 -737.228247 0.095551 BFGS: 192 18:05:30 -737.234235 0.099004 BFGS: 193 18:05:36 -737.240131 0.098047 BFGS: 194 18:05:42 -737.245957 0.101472 BFGS: 195 18:05:49 -737.251698 0.100564 BFGS: 196 18:05:55 -737.257372 0.103282 BFGS: 197 18:06:01 -737.262965 0.103941 BFGS: 198 18:06:07 -737.268495 0.105776 BFGS: 199 18:06:11 -737.273947 0.106613 BFGS: 200 18:06:16 -737.279335 0.108019 BFGS: 201 18:06:21 -737.284649 0.108583 BFGS: 202 18:06:25 -737.289899 0.109571 BFGS: 203 18:06:31 -737.295076 0.109874 BFGS: 204 18:06:36 -737.300187 0.111625 BFGS: 205 18:06:41 -737.305227 0.116167 BFGS: 206 18:06:47 -737.310199 0.118605 BFGS: 207 18:06:53 -737.315099 0.122120 BFGS: 208 18:07:00 -737.319930 0.123984 BFGS: 209 18:07:03 -737.324688 0.126584 BFGS: 210 18:07:05 -737.329375 0.127867 BFGS: 211 18:07:06 -737.333987 0.129645 BFGS: 212 18:07:08 -737.338525 0.130351 BFGS: 213 18:07:09 -737.342987 0.131382 BFGS: 214 18:07:11 -737.362384 0.131435 BFGS: 215 18:07:14 -737.366730 0.128947 BFGS: 216 18:07:16 -737.371019 0.135353 BFGS: 217 18:07:17 -737.375224 0.132364 BFGS: 218 18:07:19 -737.379347 0.134998 BFGS: 219 18:07:21 -737.383387 0.131752 BFGS: 220 18:07:22 -737.387342 0.132337 BFGS: 221 18:07:23 -737.391212 0.129108 BFGS: 222 18:07:25 -737.394996 0.128367 BFGS: 223 18:07:26 -737.398692 0.125106 BFGS: 224 18:07:28 -737.402300 0.123415 BFGS: 225 18:07:29 -737.405818 0.120023 BFGS: 226 18:07:29 -737.409247 0.117592 BFGS: 227 18:07:31 -737.412584 0.113986 BFGS: 228 18:07:33 -737.415830 0.110939 BFGS: 229 18:07:35 -737.418983 0.107062 BFGS: 230 18:07:37 -737.422042 0.103473 BFGS: 231 18:07:39 -737.425008 0.099288 BFGS: 232 18:07:40 -737.427880 0.095204 BFGS: 233 18:07:43 -737.430657 0.090686 BFGS: 234 18:07:45 -737.433340 0.086134 BFGS: 235 18:07:46 -737.435928 0.081265 BFGS: 236 18:07:48 -737.438423 0.076257 BFGS: 237 18:07:50 -737.440825 0.071025 BFGS: 238 18:07:51 -737.443134 0.065561 BFGS: 239 18:07:53 -737.445353 0.059953 BFGS: 240 18:07:54 -737.447483 0.057574 BFGS: 241 18:07:58 -737.449527 0.056700 BFGS: 242 18:08:03 -737.451488 0.055804 BFGS: 243 18:08:09 -737.453371 0.054926 BFGS: 244 18:08:15 -737.455181 0.054013 BFGS: 245 18:08:18 -737.456925 0.053134 BFGS: 246 18:08:19 -737.458610 0.052202 BFGS: 247 18:08:21 -737.460249 0.051329 BFGS: 248 18:08:22 -737.461853 0.050375 BFGS: 249 18:08:24 -737.463440 0.049522 BFGS: 250 18:08:26 -737.465030 0.048540 BFGS: 251 18:08:28 -737.466648 0.047728 BFGS: 252 18:08:30 -737.468328 0.046706 BFGS: 253 18:08:33 -737.470104 0.045982 BFGS: 254 18:08:34 -737.472027 0.057538 BFGS: 255 18:08:35 -737.474151 0.065543 BFGS: 256 18:08:37 -737.476546 0.080119 BFGS: 257 18:08:38 -737.491386 0.087080 BFGS: 258 18:08:41 -737.494351 0.102001 BFGS: 259 18:08:47 -737.497864 0.112976 BFGS: 260 18:08:52 -737.502064 0.128145 BFGS: 261 18:08:56 -737.507155 0.135058 BFGS: 262 18:09:01 -737.513404 0.153212 BFGS: 263 18:09:09 -737.521294 0.149902 BFGS: 264 18:09:16 -737.531492 0.172318 BFGS: 265 18:09:21 -737.545988 0.161768 BFGS: 266 18:09:24 -737.559337 0.179044 BFGS: 267 18:09:31 -737.567923 0.176748 BFGS: 268 18:09:36 -737.575979 0.213052 BFGS: 269 18:09:41 -737.583474 0.191459 BFGS: 270 18:09:46 -737.591243 0.230185 BFGS: 271 18:09:52 -737.598892 0.203408 BFGS: 272 18:09:55 -737.606672 0.220740 BFGS: 273 18:09:55 -737.614863 0.187403 BFGS: 274 18:09:56 -737.623621 0.185108 BFGS: 275 18:10:00 -737.632801 0.141083 BFGS: 276 18:10:07 -737.643114 0.156396 BFGS: 277 18:10:13 -737.654918 0.086415 BFGS: 278 18:10:18 -737.671066 0.104454 BFGS: 279 18:10:23 -737.676318 0.148933 BFGS: 280 18:10:28 -737.680903 0.164288 BFGS: 281 18:10:30 -737.685212 0.186443 BFGS: 282 18:10:31 -737.689404 0.194699 BFGS: 283 18:10:32 -737.693488 0.206625 BFGS: 284 18:10:34 -737.697509 0.211851 BFGS: 285 18:10:37 -737.701463 0.218857 BFGS: 286 18:10:39 -737.705371 0.222183 BFGS: 287 18:10:40 -737.709229 0.226251 BFGS: 288 18:10:41 -737.713045 0.228073 BFGS: 289 18:10:42 -737.716816 0.230077 BFGS: 290 18:10:44 -737.720546 0.230554 BFGS: 291 18:10:45 -737.724229 0.230906 BFGS: 292 18:10:46 -737.727866 0.230103 BFGS: 293 18:10:47 -737.731452 0.228991 BFGS: 294 18:10:48 -737.734985 0.226913 BFGS: 295 18:10:52 -737.738458 0.224407 BFGS: 296 18:10:54 -737.741866 0.221018 BFGS: 297 18:10:56 -737.745204 0.217105 BFGS: 298 18:10:59 -737.748465 0.212325 BFGS: 299 18:11:03 -737.751640 0.206927 BFGS: 300 18:11:06 -737.754723 0.200623 BFGS: 301 18:11:10 -737.757702 0.193589 BFGS: 302 18:11:14 -737.760567 0.185551 BFGS: 303 18:11:18 -737.763308 0.176630 BFGS: 304 18:11:19 -737.776169 0.166519 BFGS: 305 18:11:21 -737.778540 0.156079 BFGS: 306 18:11:22 -737.780791 0.141547 BFGS: 307 18:11:24 -737.782850 0.130568 BFGS: 308 18:11:26 -737.784723 0.111299 BFGS: 309 18:11:27 -737.786353 0.097991 BFGS: 310 18:11:30 -737.787739 0.068537 BFGS: 311 18:11:34 -737.788789 0.065284 BFGS: 312 18:11:38 -737.789360 0.047193 BFGS: 313 18:11:43 -737.790085 0.051432 BFGS: 314 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18:29:40 -738.772620 0.033371 BFGS: 690 18:29:41 -738.772796 0.040344 BFGS: 691 18:29:42 -738.772968 0.045896 BFGS: 692 18:29:43 -738.773132 0.049593 BFGS: 693 18:29:44 -738.773282 0.050855 BFGS: 694 18:29:46 -738.773405 0.048345 BFGS: 695 18:29:47 -738.773467 0.038452 BFGS: 696 18:29:48 -738.773491 0.029556 BFGS: 697 18:29:48 -738.773517 0.016753 BFGS: 698 18:29:50 -738.773528 0.014169 BFGS: 699 18:29:51 -738.773539 0.013698 BFGS: 700 18:29:52 -738.773547 0.013467 BFGS: 701 18:29:53 -738.773551 0.013766 BFGS: 702 18:29:55 -738.773550 0.013855 BFGS: 703 18:29:57 -738.773554 0.013815 BFGS: 704 18:29:58 -738.773561 0.013508 BFGS: 705 18:29:59 -738.773572 0.013414 BFGS: 706 18:30:01 -738.773583 0.013221 BFGS: 707 18:30:01 -738.773592 0.013213 BFGS: 708 18:30:02 -738.773598 0.013160 BFGS: 709 18:30:03 -738.773599 0.013181 BFGS: 710 18:30:04 -738.773597 0.013187 BFGS: 711 18:30:05 -738.773595 0.013244 BFGS: 712 18:30:06 -738.773594 0.013348 BFGS: 713 18:30:07 -738.773594 0.013511 BFGS: 714 18:30:08 -738.773597 0.013712 BFGS: 715 18:30:09 -738.773600 0.013853 BFGS: 716 18:30:11 -738.773604 0.013908 BFGS: 717 18:30:12 -738.773607 0.013898 BFGS: 718 18:30:15 -738.773610 0.013834 BFGS: 719 18:30:18 -738.773611 0.013751 BFGS: 720 18:30:21 -738.773611 0.013694 BFGS: 721 18:30:23 -738.773611 0.013665 BFGS: 722 18:30:25 -738.773611 0.013651 BFGS: 723 18:30:27 -738.773611 0.013645 BFGS: 724 18:30:31 -738.773611 0.013642 BFGS: 725 18:30:35 -738.773611 0.013643 BFGS: 726 18:30:40 -738.773611 0.013646 BFGS: 727 18:30:41 -738.773612 0.013651 BFGS: 728 18:30:43 -738.773612 0.013655 BFGS: 729 18:30:44 -738.773611 0.013661 BFGS: 730 18:30:46 -738.773611 0.013667 BFGS: 731 18:30:47 -738.773611 0.013674 BFGS: 732 18:30:49 -738.773610 0.013680 BFGS: 733 18:30:50 -738.773610 0.013683 BFGS: 734 18:30:51 -738.773610 0.013685 BFGS: 735 18:30:53 -738.773610 0.013686 BFGS: 736 18:30:57 -738.773610 0.013687 BFGS: 737 18:31:01 -738.773610 0.013687 BFGS: 738 18:31:05 -738.773610 0.013688 BFGS: 739 18:31:09 -738.773610 0.013688 BFGS: 740 18:31:12 -738.773610 0.013689 BFGS: 741 18:31:14 -738.773610 0.013689 BFGS: 742 18:31:16 -738.773611 0.013690 BFGS: 743 18:31:20 -738.773611 0.013692 BFGS: 744 18:31:24 -738.773611 0.013695 BFGS: 745 18:31:27 -738.773611 0.013699 BFGS: 746 18:31:28 -738.773611 0.013707 BFGS: 747 18:31:30 -738.773611 0.013719 BFGS: 748 18:31:31 -738.773611 0.013739 BFGS: 749 18:31:33 -738.773611 0.013772 BFGS: 750 18:31:34 -738.773611 0.013825 BFGS: 751 18:31:36 -738.773612 0.013911 BFGS: 752 18:31:37 -738.773613 0.014049 BFGS: 753 18:31:39 -738.773615 0.014269 BFGS: 754 18:31:40 -738.773618 0.014614 BFGS: 755 18:31:42 -738.773626 0.015139 BFGS: 756 18:31:43 -738.745872 0.020666 BFGS: 757 18:31:44 -738.745858 0.028329 BFGS: 758 18:31:46 -738.745950 0.020019 BFGS: 759 18:31:47 -738.746005 0.018452 BFGS: 760 18:31:49 -738.746199 0.014105 BFGS: 761 18:31:50 -738.746402 0.014787 BFGS: 762 18:31:52 -738.746529 0.014693 BFGS: 763 18:31:54 -738.746587 0.015700 BFGS: 764 18:31:58 -738.746597 0.015309 BFGS: 765 18:32:03 -738.746606 0.016212 BFGS: 766 18:32:08 -738.746611 0.016436 BFGS: 767 18:32:12 -738.746628 0.017737 BFGS: 768 18:32:17 -738.746653 0.018623 BFGS: 769 18:32:23 -738.746718 0.019662 BFGS: 770 18:32:30 -738.746828 0.018683 BFGS: 771 18:32:35 -738.746972 0.013539 BFGS: 772 18:32:43 -738.747061 0.005685 BFGS: 773 18:32:49 -738.747075 0.001180 BFGS: 774 18:32:54 -738.747072 0.000343 BFGS: 775 18:32:59 -738.747072 0.000122 BFGS: 776 18:33:05 -738.747071 0.000044 BFGS: 777 18:33:12 -738.747071 0.000009 BFGS: 778 18:33:14 -738.747071 0.000007 BFGS: 779 18:33:16 -738.747071 0.000001 BFGS: 780 18:33:18 -738.747071 0.000000 BFGS: 781 18:33:23 -738.747071 0.000000 BFGS: 782 18:33:27 -738.747071 0.000000 BFGS: 783 18:33:32 -738.747071 0.000000 Minimization converged after 783 steps. Maximum force component: 1.5428502402458845e-09 eV/Angstrom Maximum stress component: 5.026962346478328e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = 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[2.28829909e-01 9.89129830e-01 4.24941490e-01] [1.08701695e-02 2.39700079e-01 4.24941490e-01] [7.60299921e-01 7.71170091e-01 4.24941490e-01] [1.08701695e-02 7.71170091e-01 9.24941490e-01] [7.60299921e-01 9.89129830e-01 9.24941490e-01] [2.28829909e-01 2.39700079e-01 9.24941490e-01] [8.95496576e-01 3.22463164e-01 7.58274824e-01] [6.77536836e-01 5.73033412e-01 7.58274824e-01] [4.26966588e-01 1.04503424e-01 7.58274824e-01] [6.77536836e-01 1.04503424e-01 2.58274824e-01] [4.26966588e-01 3.22463164e-01 2.58274824e-01] [8.95496576e-01 5.73033412e-01 2.58274824e-01] [5.62163242e-01 6.55796497e-01 9.16081569e-02] [3.44203503e-01 9.06366745e-01 9.16081569e-02] [9.36332548e-02 4.37836758e-01 9.16081569e-02] [3.44203503e-01 4.37836758e-01 5.91608157e-01] [9.36332548e-02 6.55796497e-01 5.91608157e-01] [5.62163242e-01 9.06366745e-01 5.91608157e-01] [4.36148329e-01 9.20846199e-02 3.14434691e-01] [9.07915380e-01 3.44063710e-01 3.14434691e-01] [6.55936290e-01 5.63851671e-01 3.14434691e-01] [9.07915380e-01 5.63851671e-01 8.14434691e-01] [6.55936290e-01 9.20846199e-02 8.14434691e-01] [4.36148329e-01 3.44063710e-01 8.14434691e-01] [1.02814996e-01 4.25417953e-01 6.47768024e-01] [5.74582047e-01 6.77397043e-01 6.47768024e-01] [3.22602957e-01 8.97185004e-01 6.47768024e-01] [5.74582047e-01 8.97185004e-01 1.47768024e-01] [3.22602957e-01 4.25417953e-01 1.47768024e-01] [1.02814996e-01 6.77397043e-01 1.47768024e-01] [7.69481663e-01 7.58751287e-01 9.81101358e-01] [2.41248713e-01 1.07303762e-02 9.81101358e-01] [9.89269624e-01 2.30518337e-01 9.81101358e-01] [2.41248713e-01 2.30518337e-01 4.81101358e-01] [9.89269624e-01 7.58751287e-01 4.81101358e-01] [7.69481663e-01 1.07303762e-02 4.81101358e-01]] cellpar = Cell([[11.171066352241947, -4.8115478125522245e-17, 1.4288359983314284e-16], [-5.5855331761209746, 9.674427248403086, 2.562194547451342e-16], [1.8103323216423394e-16, -8.808128601109018e-16, 11.468027390563389]]) forces = [[ 8.17784986e-10 -1.30938162e-09 3.04878521e-10] [ 7.25065254e-10 1.36291338e-09 3.04878521e-10] [-1.54285024e-09 -5.35317626e-11 3.04878521e-10] [ 1.54285024e-09 -5.35317626e-11 3.04878521e-10] [-8.17784986e-10 -1.30938162e-09 3.04878521e-10] [-7.25065254e-10 1.36291338e-09 3.04878521e-10] [ 8.17784986e-10 -1.30938162e-09 3.04878521e-10] [ 7.25065254e-10 1.36291338e-09 3.04878521e-10] [-1.54285024e-09 -5.35317626e-11 3.04878521e-10] [ 1.54285024e-09 -5.35317626e-11 3.04878521e-10] [-8.17784986e-10 -1.30938162e-09 3.04878521e-10] [-7.25065254e-10 1.36291338e-09 3.04878521e-10] [ 8.17784986e-10 -1.30938162e-09 3.04878521e-10] [ 7.25065254e-10 1.36291338e-09 3.04878521e-10] [-1.54285024e-09 -5.35317626e-11 3.04878521e-10] [ 1.54285024e-09 -5.35317626e-11 3.04878521e-10] [-8.17784986e-10 -1.30938162e-09 3.04878521e-10] [-7.25065254e-10 1.36291338e-09 3.04878521e-10] [ 1.21511833e-09 5.75265022e-10 -4.62582321e-10] [-1.10575329e-09 7.64690828e-10 -4.62582321e-10] [-1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [ 1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [-1.21511833e-09 5.75265022e-10 -4.62582321e-10] [ 1.10575329e-09 7.64690828e-10 -4.62582321e-10] [ 1.21511833e-09 5.75265022e-10 -4.62582321e-10] [-1.10575329e-09 7.64690828e-10 -4.62582321e-10] [-1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [ 1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [-1.21511833e-09 5.75265022e-10 -4.62582321e-10] [ 1.10575329e-09 7.64690828e-10 -4.62582321e-10] [ 1.21511833e-09 5.75265022e-10 -4.62582321e-10] [-1.10575329e-09 7.64690828e-10 -4.62582321e-10] [-1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [ 1.09365040e-10 -1.33995585e-09 -4.62582321e-10] [-1.21511833e-09 5.75265022e-10 -4.62582321e-10] [ 1.10575329e-09 7.64690828e-10 -4.62582321e-10] [ 1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [-1.17255330e-11 1.49888667e-10 -5.77981896e-10] [-1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [ 1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [-1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [ 1.17255330e-11 1.49888667e-10 -5.77981896e-10] [ 1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [-1.17255330e-11 1.49888667e-10 -5.77981896e-10] [-1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [ 1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [-1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [ 1.17255330e-11 1.49888667e-10 -5.77981896e-10] [ 1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [-1.17255330e-11 1.49888667e-10 -5.77981896e-10] [-1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [ 1.23944627e-10 -8.50989432e-11 -5.77981896e-10] [-1.35670160e-10 -6.47897242e-11 -5.77981896e-10] [ 1.17255330e-11 1.49888667e-10 -5.77981896e-10] [ 4.52078260e-10 2.79778960e-10 3.84031545e-10] [-4.68334817e-10 2.51621778e-10 3.84031545e-10] [ 1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-4.52078260e-10 2.79778960e-10 3.84031545e-10] [ 4.68334817e-10 2.51621778e-10 3.84031545e-10] [ 4.52078260e-10 2.79778960e-10 3.84031545e-10] [-4.68334817e-10 2.51621778e-10 3.84031545e-10] [ 1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-4.52078260e-10 2.79778960e-10 3.84031545e-10] [ 4.68334817e-10 2.51621778e-10 3.84031545e-10] [ 4.52078260e-10 2.79778960e-10 3.84031545e-10] [-4.68334817e-10 2.51621778e-10 3.84031545e-10] [ 1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-1.62565568e-11 -5.31400738e-10 3.84031545e-10] [-4.52078260e-10 2.79778960e-10 3.84031545e-10] [ 4.68334817e-10 2.51621778e-10 3.84031545e-10] [-1.23909737e-10 3.88265033e-10 -4.78320973e-10] [-2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [ 3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [-3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [ 1.23909737e-10 3.88265033e-10 -4.78320973e-10] [ 2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [-1.23909737e-10 3.88265033e-10 -4.78320973e-10] [-2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [ 3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [-3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [ 1.23909737e-10 3.88265033e-10 -4.78320973e-10] [ 2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [-1.23909737e-10 3.88265033e-10 -4.78320973e-10] [-2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [ 3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [-3.98202250e-10 -8.68235365e-11 -4.78320973e-10] [ 1.23909737e-10 3.88265033e-10 -4.78320973e-10] [ 2.74292513e-10 -3.01441496e-10 -4.78320973e-10] [-2.23727596e-10 4.54619833e-10 1.82975445e-10] [-2.81848527e-10 -4.21063698e-10 1.82975445e-10] [ 5.05576123e-10 -3.35561353e-11 1.82975445e-10] [-5.05576123e-10 -3.35561353e-11 1.82975445e-10] [ 2.23727596e-10 4.54619833e-10 1.82975445e-10] [ 2.81848527e-10 -4.21063698e-10 1.82975445e-10] [-2.23727596e-10 4.54619833e-10 1.82975445e-10] [-2.81848527e-10 -4.21063698e-10 1.82975445e-10] [ 5.05576123e-10 -3.35561353e-11 1.82975445e-10] [-5.05576123e-10 -3.35561353e-11 1.82975445e-10] [ 2.23727596e-10 4.54619833e-10 1.82975445e-10] [ 2.81848527e-10 -4.21063698e-10 1.82975445e-10] [-2.23727596e-10 4.54619833e-10 1.82975445e-10] [-2.81848527e-10 -4.21063698e-10 1.82975445e-10] [ 5.05576123e-10 -3.35561353e-11 1.82975445e-10] [-5.05576123e-10 -3.35561353e-11 1.82975445e-10] [ 2.23727596e-10 4.54619833e-10 1.82975445e-10] [ 2.81848527e-10 -4.21063698e-10 1.82975445e-10] [-2.19665798e-10 1.77770663e-10 4.05499375e-11] [-4.41210109e-11 -2.79121493e-10 4.05499375e-11] [ 2.63786809e-10 1.01350830e-10 4.05499375e-11] [-2.63786809e-10 1.01350830e-10 4.05499375e-11] [ 2.19665798e-10 1.77770663e-10 4.05499375e-11] [ 4.41210109e-11 -2.79121493e-10 4.05499375e-11] [-2.19665798e-10 1.77770663e-10 4.05499375e-11] [-4.41210109e-11 -2.79121493e-10 4.05499375e-11] [ 2.63786809e-10 1.01350830e-10 4.05499375e-11] [-2.63786809e-10 1.01350830e-10 4.05499375e-11] [ 2.19665798e-10 1.77770663e-10 4.05499375e-11] [ 4.41210109e-11 -2.79121493e-10 4.05499375e-11] [-2.19665798e-10 1.77770663e-10 4.05499375e-11] [-4.41210109e-11 -2.79121493e-10 4.05499375e-11] [ 2.63786809e-10 1.01350830e-10 4.05499375e-11] [-2.63786809e-10 1.01350830e-10 4.05499375e-11] [ 2.19665798e-10 1.77770663e-10 4.05499375e-11] [ 4.41210109e-11 -2.79121493e-10 4.05499375e-11] [-8.53520120e-10 -6.53292026e-10 4.34880091e-10] [ 9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 8.53520120e-10 -6.53292026e-10 4.34880091e-10] [-9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-8.53520120e-10 -6.53292026e-10 4.34880091e-10] [ 9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 8.53520120e-10 -6.53292026e-10 4.34880091e-10] [-9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-8.53520120e-10 -6.53292026e-10 4.34880091e-10] [ 9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 1.39007430e-10 1.06581612e-09 4.34880091e-10] [ 8.53520120e-10 -6.53292026e-10 4.34880091e-10] [-9.92527550e-10 -4.12524094e-10 4.34880091e-10] [-3.09313237e-10 -8.83988309e-10 1.71567469e-10] [ 9.20212951e-10 1.74121034e-10 1.71567469e-10] [-6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 3.09313237e-10 -8.83988309e-10 1.71567469e-10] [-9.20212951e-10 1.74121034e-10 1.71567469e-10] [-3.09313237e-10 -8.83988309e-10 1.71567469e-10] [ 9.20212951e-10 1.74121034e-10 1.71567469e-10] [-6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 3.09313237e-10 -8.83988309e-10 1.71567469e-10] [-9.20212951e-10 1.74121034e-10 1.71567469e-10] [-3.09313237e-10 -8.83988309e-10 1.71567469e-10] [ 9.20212951e-10 1.74121034e-10 1.71567469e-10] [-6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 6.10899714e-10 7.09867275e-10 1.71567469e-10] [ 3.09313237e-10 -8.83988309e-10 1.71567469e-10] [-9.20212951e-10 1.74121034e-10 1.71567469e-10]] stress = [-5.02696235e-11 -5.02696235e-11 -1.18556747e-11 -2.00352446e-27 1.44954583e-27 -1.05615705e-26] energy per atom = -4.516001687579457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0