element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB2C2D2_oP56_19_2a_4a_4a_4a Parameter names: ['a', 'b/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', '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: ['7.1082', '0.99810079', '1.6534284', '0.80974278', '0.22272137', '0.61601319', '0.76010645', '0.31868867', '0.72197907', '0.68464981', '0.29190779', '0.88867859', '0.70206553', '0.079101981', '0.81111752', '0.71360669', '0.57604626', '0.7979123', '0.80476999', '0.58055966', '0.65798536', '0.82900207', '0.023159733', '0.61028419', '0.83884025', '0.32245479', '0.51392024', '0.71457384', '0.22175434', '0.81511093', '0.76009239', '0.50611941', '0.72698767', '0.93051689', '0.95069836', '0.53594771', '0.74651463', '0.92477716', '0.68458395', '0.87737093', '0.49658504', '0.51806886', '0.82097256', '0.24062102', '0.41965568'] 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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.80974278 0.22272137 0.61601319] [0.76010645 0.31868867 0.72197907] [0.68464981 0.29190779 0.88867859] [0.70206553 0.07910198 0.81111752] [0.71360669 0.57604626 0.7979123 ] [0.80476999 0.58055966 0.65798536] [0.82900207 0.02315973 0.61028419] [0.83884025 0.32245479 0.51392024] [0.71457384 0.22175434 0.81511093] [0.76009239 0.50611941 0.72698767] [0.93051689 0.95069836 0.53594771] [0.74651463 0.92477716 0.68458395] [0.87737093 0.49658504 0.51806886] [0.82097256 0.24062102 0.41965568]] spacegroup = 19 cell = [[7.1082, 0, 0], [0, 7.0947, 0], [0, 0, 11.7529]] ========================================= Step Time Energy fmax BFGS: 0 18:00:12 -224.190737 15.945166 BFGS: 1 18:00:13 -234.244409 11.678525 BFGS: 2 18:00:14 -236.172562 8.489341 BFGS: 3 18:00:14 -244.971305 5.565109 BFGS: 4 18:00:15 -244.236947 12.872448 BFGS: 5 18:00:16 -244.718613 26.408647 BFGS: 6 18:00:17 -243.364860 14.589862 BFGS: 7 18:00:17 -244.957240 9.274183 BFGS: 8 18:00:17 -246.220941 10.046271 BFGS: 9 18:00:18 -246.903725 10.621694 BFGS: 10 18:00:19 -246.774080 9.597039 BFGS: 11 18:00:20 -247.798017 3.275466 BFGS: 12 18:00:21 -248.143773 6.718585 BFGS: 13 18:00:22 -247.792673 17.880774 BFGS: 14 18:00:23 -249.005868 2.992284 BFGS: 15 18:00:23 -249.573262 2.532092 BFGS: 16 18:00:24 -249.815932 3.847251 BFGS: 17 18:00:25 -249.233043 5.968042 BFGS: 18 18:00:26 -250.048512 2.659612 BFGS: 19 18:00:27 -249.913299 6.074330 BFGS: 20 18:00:28 -250.331030 2.471649 BFGS: 21 18:00:28 -250.376242 2.757701 BFGS: 22 18:00:29 -250.531826 1.714066 BFGS: 23 18:00:29 -250.671169 1.887121 BFGS: 24 18:00:30 -250.782280 1.283712 BFGS: 25 18:00:30 -250.807950 1.926346 BFGS: 26 18:00:30 -250.903097 0.662976 BFGS: 27 18:00:31 -250.947208 0.917184 BFGS: 28 18:00:32 -251.006731 1.277825 BFGS: 29 18:00:33 -251.044357 0.406769 BFGS: 30 18:00:33 -251.064116 0.565536 BFGS: 31 18:00:34 -251.089182 0.517134 BFGS: 32 18:00:34 -251.112946 0.400764 BFGS: 33 18:00:35 -251.128147 0.222058 BFGS: 34 18:00:36 -251.146714 0.233764 BFGS: 35 18:00:36 -251.170431 0.392945 BFGS: 36 18:00:36 -251.195683 0.490232 BFGS: 37 18:00:38 -251.220218 0.286491 BFGS: 38 18:00:39 -251.243021 0.233352 BFGS: 39 18:00:40 -251.269233 0.311533 BFGS: 40 18:00:41 -251.293695 0.355904 BFGS: 41 18:00:42 -251.317696 0.400587 BFGS: 42 18:00:42 -251.332339 0.329505 BFGS: 43 18:00:43 -251.353763 0.337026 BFGS: 44 18:00:44 -251.374512 0.306033 BFGS: 45 18:00:45 -251.397416 0.343920 BFGS: 46 18:00:45 -251.421553 0.362263 BFGS: 47 18:00:46 -251.446074 0.394451 BFGS: 48 18:00:47 -251.468391 0.350489 BFGS: 49 18:00:47 -251.492790 0.350258 BFGS: 50 18:00:48 -251.511796 0.315755 BFGS: 51 18:00:49 -251.531864 0.313201 BFGS: 52 18:00:50 -251.552872 0.329041 BFGS: 53 18:00:51 -251.570824 0.346334 BFGS: 54 18:00:52 -251.591859 0.352353 BFGS: 55 18:00:52 -251.613392 0.391689 BFGS: 56 18:00:53 -251.632429 0.388815 BFGS: 57 18:00:54 -251.645998 0.421690 BFGS: 58 18:00:55 -251.663238 0.407676 BFGS: 59 18:00:55 -251.684312 0.441306 BFGS: 60 18:00:56 -251.700034 0.418179 BFGS: 61 18:00:56 -251.715446 0.444145 BFGS: 62 18:00:56 -251.736914 0.423614 BFGS: 63 18:00:56 -251.760262 0.315901 BFGS: 64 18:00:57 -251.773400 0.273430 BFGS: 65 18:00:57 -251.783830 0.268280 BFGS: 66 18:00:58 -251.793862 0.273477 BFGS: 67 18:00:59 -251.802559 0.263452 BFGS: 68 18:00:59 -251.805103 0.251014 BFGS: 69 18:01:00 -251.813069 0.234154 BFGS: 70 18:01:00 -251.820963 0.219106 BFGS: 71 18:01:00 -251.828551 0.188007 BFGS: 72 18:01:01 -251.836439 0.170213 BFGS: 73 18:01:02 -251.844312 0.168816 BFGS: 74 18:01:02 -251.852385 0.167199 BFGS: 75 18:01:02 -251.860454 0.165800 BFGS: 76 18:01:03 -251.873376 0.295342 BFGS: 77 18:01:04 -251.891998 0.700707 BFGS: 78 18:01:04 -251.906029 0.432491 BFGS: 79 18:01:04 -251.912306 0.400828 BFGS: 80 18:01:05 -251.931741 0.352003 BFGS: 81 18:01:05 -251.939809 0.412804 BFGS: 82 18:01:06 -251.960702 0.219143 BFGS: 83 18:01:07 -251.978710 0.345823 BFGS: 84 18:01:07 -251.989100 0.319020 BFGS: 85 18:01:08 -251.997865 0.403935 BFGS: 86 18:01:08 -252.011249 0.453384 BFGS: 87 18:01:09 -252.030874 0.414890 BFGS: 88 18:01:10 -252.042328 0.448291 BFGS: 89 18:01:10 -252.062215 0.373670 BFGS: 90 18:01:11 -252.085511 0.329755 BFGS: 91 18:01:11 -252.101131 0.292205 BFGS: 92 18:01:12 -252.115707 0.256796 BFGS: 93 18:01:13 -252.128957 0.221085 BFGS: 94 18:01:13 -252.140588 0.191217 BFGS: 95 18:01:14 -252.158789 0.160698 BFGS: 96 18:01:14 -252.163943 0.145206 BFGS: 97 18:01:15 -252.174821 0.141150 BFGS: 98 18:01:15 -252.185825 0.153868 BFGS: 99 18:01:15 -252.202486 0.189774 BFGS: 100 18:01:16 -252.207753 0.177193 BFGS: 101 18:01:17 -252.212283 0.164688 BFGS: 102 18:01:17 -252.215765 0.148047 BFGS: 103 18:01:18 -252.219877 0.131126 BFGS: 104 18:01:19 -252.223979 0.127133 BFGS: 105 18:01:19 -252.228117 0.131043 BFGS: 106 18:01:19 -252.232567 0.133310 BFGS: 107 18:01:20 -252.236825 0.133640 BFGS: 108 18:01:21 -252.241153 0.132524 BFGS: 109 18:01:22 -252.246306 0.129826 BFGS: 110 18:01:23 -252.250785 0.126189 BFGS: 111 18:01:23 -252.255313 0.121077 BFGS: 112 18:01:25 -252.259891 0.118547 BFGS: 113 18:01:25 -252.267292 0.117755 BFGS: 114 18:01:26 -252.271884 0.117112 BFGS: 115 18:01:27 -252.287855 0.200878 BFGS: 116 18:01:27 -252.293544 0.235704 BFGS: 117 18:01:28 -252.299827 0.296874 BFGS: 118 18:01:29 -252.308775 0.318412 BFGS: 119 18:01:29 -252.314963 0.332164 BFGS: 120 18:01:29 -252.320964 0.335399 BFGS: 121 18:01:30 -252.326846 0.333423 BFGS: 122 18:01:30 -252.324530 0.326228 BFGS: 123 18:01:31 -252.323407 0.317993 BFGS: 124 18:01:31 -252.331514 0.307167 BFGS: 125 18:01:31 -252.335016 0.292220 BFGS: 126 18:01:32 -252.347264 0.292468 BFGS: 127 18:01:32 -252.352857 0.304561 BFGS: 128 18:01:33 -252.358627 0.309830 BFGS: 129 18:01:33 -252.366766 0.317402 BFGS: 130 18:01:33 -252.372709 0.322110 BFGS: 131 18:01:34 -252.379141 0.326733 BFGS: 132 18:01:34 -252.385354 0.330258 BFGS: 133 18:01:34 -252.391694 0.332169 BFGS: 134 18:01:35 -252.396985 0.333181 BFGS: 135 18:01:35 -252.403570 0.332987 BFGS: 136 18:01:36 -252.413748 0.331656 BFGS: 137 18:01:36 -252.411638 0.387605 BFGS: 138 18:01:37 -252.418032 0.362980 BFGS: 139 18:01:38 -252.424504 0.342575 BFGS: 140 18:01:38 -252.431061 0.320959 BFGS: 141 18:01:39 -252.437664 0.300783 BFGS: 142 18:01:39 -252.447476 0.291602 BFGS: 143 18:01:40 -252.454313 0.265943 BFGS: 144 18:01:40 -252.461024 0.252593 BFGS: 145 18:01:40 -252.467711 0.238386 BFGS: 146 18:01:41 -252.474401 0.222876 BFGS: 147 18:01:41 -252.483432 0.199447 BFGS: 148 18:01:42 -252.495533 0.354766 BFGS: 149 18:01:42 -252.505629 0.411749 BFGS: 150 18:01:43 -252.512003 0.435452 BFGS: 151 18:01:44 -252.521237 0.380874 BFGS: 152 18:01:44 -252.531081 0.331200 BFGS: 153 18:01:45 -252.539934 0.360862 BFGS: 154 18:01:46 -252.544466 0.167483 BFGS: 155 18:01:46 -252.555101 0.346136 BFGS: 156 18:01:47 -252.564349 0.340737 BFGS: 157 18:01:47 -252.572805 0.435558 BFGS: 158 18:01:47 -252.580408 0.453347 BFGS: 159 18:01:48 -252.588849 0.432690 BFGS: 160 18:01:49 -252.595344 0.393564 BFGS: 161 18:01:49 -252.602325 0.338537 BFGS: 162 18:01:50 -252.602563 0.190516 BFGS: 163 18:01:50 -252.613186 0.249434 BFGS: 164 18:01:51 -252.613223 0.257573 BFGS: 165 18:01:51 -252.617761 0.270729 BFGS: 166 18:01:52 -252.625996 0.279168 BFGS: 167 18:01:52 -252.629784 0.261555 BFGS: 168 18:01:52 -252.633986 0.258397 BFGS: 169 18:01:53 -252.637166 0.252019 BFGS: 170 18:01:53 -252.642586 0.246005 BFGS: 171 18:01:53 -252.644644 0.278527 BFGS: 172 18:01:54 -252.652368 0.305167 BFGS: 173 18:01:54 -252.657494 0.329026 BFGS: 174 18:01:55 -252.662803 0.348737 BFGS: 175 18:01:55 -252.668283 0.365447 BFGS: 176 18:01:55 -252.673919 0.379426 BFGS: 177 18:01:56 -252.679699 0.391283 BFGS: 178 18:01:56 -252.684458 0.401576 BFGS: 179 18:01:57 -252.690836 0.412144 BFGS: 180 18:01:57 -252.697254 0.420475 BFGS: 181 18:01:57 -252.703777 0.426507 BFGS: 182 18:01:58 -252.713476 0.432283 BFGS: 183 18:01:59 -252.720027 0.436326 BFGS: 184 18:01:59 -252.726713 0.439769 BFGS: 185 18:01:59 -252.733487 0.443411 BFGS: 186 18:02:00 -252.754701 0.445907 BFGS: 187 18:02:01 -252.761673 0.468194 BFGS: 188 18:02:01 -252.767990 0.464984 BFGS: 189 18:02:01 -252.774323 0.465321 BFGS: 190 18:02:02 -252.780734 0.464560 BFGS: 191 18:02:02 -252.787189 0.463731 BFGS: 192 18:02:03 -252.793798 0.462782 BFGS: 193 18:02:03 -252.800347 0.461624 BFGS: 194 18:02:04 -252.806944 0.460369 BFGS: 195 18:02:04 -252.813584 0.458902 BFGS: 196 18:02:04 -252.820269 0.457304 BFGS: 197 18:02:05 -252.826996 0.455524 BFGS: 198 18:02:05 -252.833765 0.453594 BFGS: 199 18:02:05 -252.841871 0.451496 BFGS: 200 18:02:06 -252.848691 0.448767 BFGS: 201 18:02:07 -252.855785 0.446725 BFGS: 202 18:02:07 -252.862698 0.444289 BFGS: 203 18:02:08 -252.869649 0.441599 BFGS: 204 18:02:08 -252.876649 0.442496 BFGS: 205 18:02:08 -252.888311 0.473016 BFGS: 206 18:02:09 -252.895706 0.479369 BFGS: 207 18:02:09 -252.902951 0.480979 BFGS: 208 18:02:09 -252.911527 0.483047 BFGS: 209 18:02:09 -252.924655 0.482192 BFGS: 210 18:02:09 -252.935253 0.483504 BFGS: 211 18:02:10 -252.942575 0.484313 BFGS: 212 18:02:10 -252.949991 0.482881 BFGS: 213 18:02:10 -252.957326 0.481718 BFGS: 214 18:02:11 -252.964809 0.479742 BFGS: 215 18:02:11 -252.972309 0.477932 BFGS: 216 18:02:11 -252.979852 0.475633 BFGS: 217 18:02:12 -252.987421 0.473212 BFGS: 218 18:02:12 -252.995027 0.470432 BFGS: 219 18:02:13 -253.003227 0.466734 BFGS: 220 18:02:13 -253.013371 0.464895 BFGS: 221 18:02:13 -253.021078 0.461164 BFGS: 222 18:02:14 -253.028790 0.457529 BFGS: 223 18:02:14 -253.036552 0.453369 BFGS: 224 18:02:14 -253.044326 0.449326 BFGS: 225 18:02:15 -253.052221 0.444816 BFGS: 226 18:02:15 -253.060050 0.440309 BFGS: 227 18:02:16 -253.067921 0.435481 BFGS: 228 18:02:16 -253.075806 0.430610 BFGS: 229 18:02:16 -253.083729 0.425409 BFGS: 230 18:02:16 -253.094022 0.420174 BFGS: 231 18:02:17 -253.102213 0.412853 BFGS: 232 18:02:17 -253.110147 0.411762 BFGS: 233 18:02:17 -253.116319 0.412592 BFGS: 234 18:02:17 -253.127588 0.415556 BFGS: 235 18:02:17 -253.135395 0.418511 BFGS: 236 18:02:18 -253.144297 0.419922 BFGS: 237 18:02:18 -253.152972 0.420641 BFGS: 238 18:02:18 -253.159889 0.421882 BFGS: 239 18:02:19 -253.166314 0.421320 BFGS: 240 18:02:19 -253.174894 0.423615 BFGS: 241 18:02:20 -253.182860 0.423382 BFGS: 242 18:02:20 -253.189834 0.423762 BFGS: 243 18:02:20 -253.198025 0.423590 BFGS: 244 18:02:21 -253.206141 0.424063 BFGS: 245 18:02:21 -253.214233 0.423283 BFGS: 246 18:02:21 -253.222409 0.423589 BFGS: 247 18:02:22 -253.230533 0.422274 BFGS: 248 18:02:22 -253.238732 0.422225 BFGS: 249 18:02:22 -253.246878 0.420357 BFGS: 250 18:02:23 -253.255111 0.420009 BFGS: 251 18:02:23 -253.272090 0.417454 BFGS: 252 18:02:23 -253.284923 0.478550 BFGS: 253 18:02:24 -253.298762 0.571386 BFGS: 254 18:02:24 -253.316350 0.747894 BFGS: 255 18:02:24 -253.331597 0.524596 BFGS: 256 18:02:25 -253.343384 0.467618 BFGS: 257 18:02:26 -253.350407 0.362752 BFGS: 258 18:02:26 -253.345759 0.330436 BFGS: 259 18:02:26 -253.359188 0.311043 BFGS: 260 18:02:26 -253.365975 0.341985 BFGS: 261 18:02:27 -253.371129 0.338859 BFGS: 262 18:02:27 -253.377790 0.316127 BFGS: 263 18:02:27 -253.383800 0.318772 BFGS: 264 18:02:28 -253.389441 0.294640 BFGS: 265 18:02:28 -253.396390 0.234755 BFGS: 266 18:02:28 -253.402818 0.184174 BFGS: 267 18:02:28 -253.400288 0.335504 BFGS: 268 18:02:28 -253.423026 0.381411 BFGS: 269 18:02:28 -253.428830 0.434814 BFGS: 270 18:02:29 -253.441029 0.388930 BFGS: 271 18:02:29 -253.449091 0.478685 BFGS: 272 18:02:29 -253.457689 0.496294 BFGS: 273 18:02:30 -253.463765 0.330720 BFGS: 274 18:02:30 -253.469923 0.278864 BFGS: 275 18:02:31 -253.474325 0.287229 BFGS: 276 18:02:31 -253.480522 0.253539 BFGS: 277 18:02:32 -253.483739 0.262461 BFGS: 278 18:02:32 -253.484970 0.174802 BFGS: 279 18:02:33 -253.490103 0.124481 BFGS: 280 18:02:33 -253.492554 0.139123 BFGS: 281 18:02:33 -253.489039 0.213756 BFGS: 282 18:02:34 -253.487352 0.231673 BFGS: 283 18:02:34 -253.493944 0.137088 BFGS: 284 18:02:35 -253.505795 0.174538 BFGS: 285 18:02:35 -253.495752 0.145806 BFGS: 286 18:02:35 -253.510210 0.109757 BFGS: 287 18:02:36 -253.504329 0.122575 BFGS: 288 18:02:37 -253.506735 0.260809 BFGS: 289 18:02:37 -253.511005 0.462933 BFGS: 290 18:02:37 -253.512934 0.548540 BFGS: 291 18:02:37 -253.521647 0.583664 BFGS: 292 18:02:37 -253.526228 0.581320 BFGS: 293 18:02:38 -253.536179 0.555568 BFGS: 294 18:02:38 -253.551706 0.465967 BFGS: 295 18:02:38 -253.565178 0.484359 BFGS: 296 18:02:39 -253.580290 0.680547 BFGS: 297 18:02:39 -253.591771 0.444417 BFGS: 298 18:02:39 -253.602140 0.715535 BFGS: 299 18:02:40 -253.614816 0.454364 BFGS: 300 18:02:40 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9882 18:52:13 -254.307293 0.399883 BFGS: 9883 18:52:13 -254.321325 0.191909 BFGS: 9884 18:52:13 -254.325071 0.195385 BFGS: 9885 18:52:13 -254.302892 0.277603 BFGS: 9886 18:52:14 -254.347087 0.161927 BFGS: 9887 18:52:14 -254.324782 0.193735 BFGS: 9888 18:52:14 -254.342090 0.073069 BFGS: 9889 18:52:14 -254.299033 0.293061 BFGS: 9890 18:52:14 -254.344234 0.307058 BFGS: 9891 18:52:14 -254.312078 0.183006 BFGS: 9892 18:52:14 -254.315784 0.189286 BFGS: 9893 18:52:14 -254.315851 0.396361 BFGS: 9894 18:52:15 -254.321176 0.191479 BFGS: 9895 18:52:15 -254.335519 0.195678 BFGS: 9896 18:52:15 -254.302731 0.276520 BFGS: 9897 18:52:15 -254.347089 0.162088 BFGS: 9898 18:52:15 -254.335231 0.192805 BFGS: 9899 18:52:15 -254.342083 0.073048 BFGS: 9900 18:52:15 -254.298749 0.291578 BFGS: 9901 18:52:15 -254.344230 0.307429 BFGS: 9902 18:52:15 -254.312013 0.182432 BFGS: 9903 18:52:15 -254.315746 0.188905 BFGS: 9904 18:52:16 -254.315634 0.399441 BFGS: 9905 18:52:16 -254.321156 0.191441 BFGS: 9906 18:52:16 -254.325054 0.196475 BFGS: 9907 18:52:16 -254.302716 0.275439 BFGS: 9908 18:52:16 -254.347093 0.161731 BFGS: 9909 18:52:16 -254.324767 0.193978 BFGS: 9910 18:52:16 -254.342079 0.072999 BFGS: 9911 18:52:16 -254.292714 0.321347 BFGS: 9912 18:52:16 -254.344585 0.300992 BFGS: 9913 18:52:17 -254.312648 0.183858 BFGS: 9914 18:52:17 -254.316115 0.189065 BFGS: 9915 18:52:17 -254.307566 0.399740 BFGS: 9916 18:52:17 -254.321304 0.191706 BFGS: 9917 18:52:17 -254.325041 0.195119 BFGS: 9918 18:52:17 -254.303095 0.277066 BFGS: 9919 18:52:18 -254.347112 0.161699 BFGS: 9920 18:52:18 -254.335221 0.192281 BFGS: 9921 18:52:18 -254.342066 0.073076 BFGS: 9922 18:52:18 -254.299175 0.292671 BFGS: 9923 18:52:18 -254.344295 0.307083 BFGS: 9924 18:52:18 -254.312067 0.182910 BFGS: 9925 18:52:18 -254.315770 0.189223 BFGS: 9926 18:52:18 -254.315912 0.397644 BFGS: 9927 18:52:18 -254.321161 0.191432 BFGS: 9928 18:52:18 -254.335504 0.195410 BFGS: 9929 18:52:19 -254.302903 0.276181 BFGS: 9930 18:52:19 -254.347105 0.161859 BFGS: 9931 18:52:19 -254.335220 0.192756 BFGS: 9932 18:52:19 -254.342069 0.073047 BFGS: 9933 18:52:19 -254.298936 0.291315 BFGS: 9934 18:52:19 -254.344271 0.307104 BFGS: 9935 18:52:19 -254.312031 0.182314 BFGS: 9936 18:52:19 -254.315750 0.188796 BFGS: 9937 18:52:19 -254.315722 0.399451 BFGS: 9938 18:52:19 -254.321153 0.191295 BFGS: 9939 18:52:19 -254.325046 0.196475 BFGS: 9940 18:52:19 -254.302838 0.275097 BFGS: 9941 18:52:19 -254.347102 0.161615 BFGS: 9942 18:52:19 -254.324761 0.194023 BFGS: 9943 18:52:20 -254.342072 0.073016 BFGS: 9944 18:52:20 -254.298993 0.290507 BFGS: 9945 18:52:20 -254.344266 0.306370 BFGS: 9946 18:52:20 -254.312046 0.182113 BFGS: 9947 18:52:20 -254.315756 0.188536 BFGS: 9948 18:52:20 -254.315733 0.397886 BFGS: 9949 18:52:20 -254.321156 0.191047 BFGS: 9950 18:52:20 -254.325047 0.196716 BFGS: 9951 18:52:20 -254.302765 0.274340 BFGS: 9952 18:52:20 -254.347098 0.161657 BFGS: 9953 18:52:20 -254.324761 0.194126 BFGS: 9954 18:52:20 -254.342073 0.073018 BFGS: 9955 18:52:20 -254.292734 0.320581 BFGS: 9956 18:52:21 -254.344604 0.300477 BFGS: 9957 18:52:21 -254.312670 0.183707 BFGS: 9958 18:52:21 -254.316124 0.188784 BFGS: 9959 18:52:21 -254.308328 0.397729 BFGS: 9960 18:52:21 -254.321268 0.191272 BFGS: 9961 18:52:21 -254.324974 0.194433 BFGS: 9962 18:52:21 -254.303489 0.275036 BFGS: 9963 18:52:22 -254.347168 0.161147 BFGS: 9964 18:52:22 -254.335171 0.191986 BFGS: 9965 18:52:22 -254.342013 0.073113 BFGS: 9966 18:52:22 -254.299453 0.290803 BFGS: 9967 18:52:22 -254.344420 0.306340 BFGS: 9968 18:52:22 -254.312031 0.182325 BFGS: 9969 18:52:22 -254.315733 0.188742 BFGS: 9970 18:52:22 -254.316033 0.397644 BFGS: 9971 18:52:22 -254.321126 0.191106 BFGS: 9972 18:52:22 -254.335471 0.195099 BFGS: 9973 18:52:22 -254.303097 0.274520 BFGS: 9974 18:52:22 -254.347133 0.161427 BFGS: 9975 18:52:22 -254.335196 0.192596 BFGS: 9976 18:52:22 -254.342042 0.073066 BFGS: 9977 18:52:22 -254.299135 0.289813 BFGS: 9978 18:52:22 -254.344338 0.306428 BFGS: 9979 18:52:23 -254.312027 0.181813 BFGS: 9980 18:52:23 -254.315737 0.188318 BFGS: 9981 18:52:23 -254.305334 0.397969 BFGS: 9982 18:52:23 -254.321138 0.190902 BFGS: 9983 18:52:23 -254.325030 0.196365 BFGS: 9984 18:52:23 -254.302934 0.273666 BFGS: 9985 18:52:23 -254.347116 0.161384 BFGS: 9986 18:52:23 -254.324749 0.193950 BFGS: 9987 18:52:23 -254.342058 0.073056 BFGS: 9988 18:52:23 -254.292971 0.319370 BFGS: 9989 18:52:23 -254.344649 0.299883 BFGS: 9990 18:52:23 -254.312670 0.183659 BFGS: 9991 18:52:23 -254.316117 0.188690 BFGS: 9992 18:52:23 -254.308515 0.397107 BFGS: 9993 18:52:23 -254.321252 0.190997 BFGS: 9994 18:52:24 -254.324951 0.194293 BFGS: 9995 18:52:24 -254.303667 0.274205 BFGS: 9996 18:52:24 -254.347188 0.160963 BFGS: 9997 18:52:24 -254.335155 0.191866 BFGS: 9998 18:52:24 -254.341994 0.073165 BFGS: 9999 18:52:24 -254.299611 0.289949 BFGS: 10000 18:52:24 -254.344469 0.305917 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3001389147956078 eV/Angstrom Maximum stress component: 0.0055634999345594805 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[0.75009945 0.2316248 0.69622604] [0.74990055 0.7683752 0.19622604] [0.24990055 0.7316248 0.80377396] [0.25009945 0.2683752 0.30377396] [0.7497935 0.33514863 0.80682931] [0.7502065 0.66485137 0.30682931] [0.2502065 0.83514863 0.69317069] [0.2497935 0.16485137 0.19317069] [0.7493858 0.31630843 0.97631582] [0.7506142 0.68369157 0.47631582] [0.2506142 0.81630843 0.52368418] [0.2493858 0.18369157 0.02368418] [0.749535 0.04479918 0.89197656] [0.750465 0.95520082 0.39197656] [0.250465 0.54479918 0.60802344] [0.249535 0.45520082 0.10802344] [0.7496418 0.6010696 0.90750587] [0.7503582 0.3989304 0.40750587] [0.2503582 0.1010696 0.59249413] [0.2496418 0.8989304 0.09249413] [0.75009582 0.61247997 0.71586908] [0.74990418 0.38752003 0.21586908] [0.24990418 0.11247997 0.78413092] [0.25009582 0.88752003 0.28413092] [0.74994076 0.01285819 0.69533975] [0.75005924 0.98714181 0.19533975] [0.25005924 0.51285819 0.80466025] [0.24994076 0.48714181 0.30466025] [0.75030784 0.33698681 0.59543461] [0.74969216 0.66301319 0.09543461] [0.24969216 0.83698681 0.90456539] [0.25030784 0.16301319 0.40456539] [0.74955561 0.2281501 0.90234869] [0.75044439 0.7718499 0.40234869] [0.25044439 0.7281501 0.59765131] [0.24955561 0.2718499 0.09765131] [0.74985235 0.52786888 0.80996076] [0.75014765 0.47213112 0.30996076] [0.25014765 0.02786888 0.69003924] [0.24985235 0.97213112 0.19003924] [0.75008327 0.93593309 0.59810231] [0.74991673 0.06406691 0.09810231] [0.24991673 0.43593309 0.90189769] [0.25008327 0.56406691 0.40189769] [0.74956338 0.9095693 0.78840003] [0.75043662 0.0904307 0.28840003] [0.25043662 0.4095693 0.71159997] [0.24956338 0.5904307 0.21159997] [0.75036711 0.53768026 0.59517548] [0.74963289 0.46231974 0.09517548] [0.24963289 0.03768026 0.90482452] [0.25036711 0.96231974 0.40482452] [0.7503704 0.24270038 0.49896356] [0.7496296 0.75729962 0.99896356] [0.2496296 0.74270038 0.00103644] [0.2503704 0.25729962 0.50103644]] cellpar = Cell([5.428385405560386, 6.838463373556653, 11.970077787238605]) forces = [[-1.75268626e-03 1.44743275e-01 2.67307836e-01] [ 1.75268626e-03 -1.44743275e-01 2.67307836e-01] [ 1.75268626e-03 1.44743275e-01 -2.67307836e-01] [-1.75268626e-03 -1.44743275e-01 -2.67307836e-01] [ 9.43019497e-02 -6.13888839e-02 3.95860941e-02] [-9.43019497e-02 6.13888839e-02 3.95860941e-02] [-9.43019497e-02 -6.13888839e-02 -3.95860941e-02] [ 9.43019497e-02 6.13888839e-02 -3.95860941e-02] [-4.81381490e-05 8.23190960e-04 -2.81441388e-02] [ 4.81381490e-05 -8.23190960e-04 -2.81441388e-02] [ 4.81381490e-05 8.23190960e-04 2.81441388e-02] [-4.81381490e-05 -8.23190960e-04 2.81441388e-02] [-1.67893612e-04 -2.81718937e-03 -4.31235902e-03] [ 1.67893612e-04 2.81718937e-03 -4.31235902e-03] [ 1.67893612e-04 -2.81718937e-03 4.31235902e-03] [-1.67893612e-04 2.81718937e-03 4.31235902e-03] [-1.10476114e-03 -3.48089571e-03 -1.21620885e-03] [ 1.10476114e-03 3.48089571e-03 -1.21620885e-03] [ 1.10476114e-03 -3.48089571e-03 1.21620885e-03] [-1.10476114e-03 3.48089571e-03 1.21620885e-03] [-1.24428072e-04 3.45379141e-04 4.06706254e-03] [ 1.24428072e-04 -3.45379141e-04 4.06706254e-03] [ 1.24428072e-04 3.45379141e-04 -4.06706254e-03] [-1.24428072e-04 -3.45379141e-04 -4.06706254e-03] [-1.63019525e-04 6.11806501e-03 1.51697023e-02] [ 1.63019525e-04 -6.11806501e-03 1.51697023e-02] [ 1.63019525e-04 6.11806501e-03 -1.51697023e-02] [-1.63019525e-04 -6.11806501e-03 -1.51697023e-02] [-4.20571401e-04 -2.20093521e-03 1.28480173e-02] [ 4.20571401e-04 2.20093521e-03 1.28480173e-02] [ 4.20571401e-04 -2.20093521e-03 -1.28480173e-02] [-4.20571401e-04 2.20093521e-03 -1.28480173e-02] [-1.10334240e-03 1.50382333e-01 -2.32211038e-01] [ 1.10334240e-03 -1.50382333e-01 -2.32211038e-01] [ 1.10334240e-03 1.50382333e-01 2.32211038e-01] [-1.10334240e-03 -1.50382333e-01 2.32211038e-01] [-4.69917069e-04 -3.00138915e-01 -3.51213563e-03] [ 4.69917069e-04 3.00138915e-01 -3.51213563e-03] [ 4.69917069e-04 -3.00138915e-01 3.51213563e-03] [-4.69917069e-04 3.00138915e-01 3.51213563e-03] [ 7.09532078e-04 -5.91760157e-03 -1.03389405e-02] [-7.09532078e-04 5.91760157e-03 -1.03389405e-02] [-7.09532078e-04 -5.91760157e-03 1.03389405e-02] [ 7.09532078e-04 5.91760157e-03 1.03389405e-02] [ 9.14929456e-02 7.17002309e-02 7.46964957e-02] [-9.14929456e-02 -7.17002309e-02 7.46964957e-02] [-9.14929456e-02 7.17002309e-02 -7.46964957e-02] [ 9.14929456e-02 -7.17002309e-02 -7.46964957e-02] [ 3.45597657e-04 1.29042164e-03 2.17719132e-03] [-3.45597657e-04 -1.29042164e-03 2.17719132e-03] [-3.45597657e-04 1.29042164e-03 -2.17719132e-03] [ 3.45597657e-04 -1.29042164e-03 -2.17719132e-03] [ 1.42422254e-05 -1.64462406e-03 2.07056575e-03] [-1.42422254e-05 1.64462406e-03 2.07056575e-03] [-1.42422254e-05 -1.64462406e-03 -2.07056575e-03] [ 1.42422254e-05 1.64462406e-03 -2.07056575e-03]] stress = [-0.00377953 0.00446365 0.0055635 0. 0. 0. ] energy per atom = -4.472393635082184 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2D2_oP56_19_2a_4a_4a_4a, while relaxed is AB2C2D2_oP56_62_2c_4c_4c_4c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.