element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB9C7D3_oP80_57_d_3d3e_7d_de Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'x12', 'y12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4818', '1.5093848', '0.78513995', '0.71870363', '0.76042775', '0.54795457', '0.87360655', '0.95153967', '0.80147384', '0.65667968', '0.60568032', '0.66745651', '0.85936868', '0.87394316', '0.74009646', '0.61491126', '0.68116696', '0.77728108', '0.94123048', '0.92473547', '0.63577978', '0.45291702', '0.70323894', '0.23974483', '0.90329255', '0.36630359', '0.9575832', '0.23877099', '0.013304285', '0.62478471', '0.0072582501', '0.37652641', '0.62503292', '0.59925324', '0.32862225', '0.62531834', '0.8213452', '0.12377793', '0.91508629'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.71870363 0.76042775 0.25 ] [0.54795457 0.87360655 0.25 ] [0.95153967 0.80147384 0.25 ] [0.65667968 0.60568032 0.25 ] [0.23877099 0.01330429 0.62478471] [0.00725825 0.37652641 0.62503292] [0.59925324 0.32862225 0.62531834] [0.66745651 0.85936868 0.25 ] [0.87394316 0.74009646 0.25 ] [0.61491126 0.68116696 0.25 ] [0.77728108 0.94123048 0.25 ] [0.92473547 0.63577978 0.25 ] [0.45291702 0.70323894 0.25 ] [0.23974483 0.90329255 0.25 ] [0.36630359 0.9575832 0.25 ] [0.8213452 0.12377793 0.91508629]] spacegroup = 57 cell = [[8.4818, 0, 0], [0, 12.8023, 0], [0, 0, 6.6594]] ========================================= Step Time Energy fmax BFGS: 0 19:46:42 -286.320654 16.943209 BFGS: 1 19:46:44 -300.203558 9.779362 BFGS: 2 19:46:44 -301.631545 9.193409 BFGS: 3 19:46:46 -306.349724 6.598156 BFGS: 4 19:46:47 -304.651819 15.444812 BFGS: 5 19:46:49 -308.434401 3.425735 BFGS: 6 19:46:50 -309.069002 2.536903 BFGS: 7 19:46:52 -310.062445 9.453299 BFGS: 8 19:46:53 -310.949069 16.947305 BFGS: 9 19:46:54 -311.736420 20.312328 BFGS: 10 19:46:56 -312.095143 19.910924 BFGS: 11 19:46:58 -312.598331 19.485622 BFGS: 12 19:47:00 -312.863008 18.036111 BFGS: 13 19:47:02 -313.077169 16.535925 BFGS: 14 19:47:04 -313.288283 14.467934 BFGS: 15 19:47:06 -313.497102 12.764606 BFGS: 16 19:47:08 -313.704249 10.448479 BFGS: 17 19:47:09 -313.741552 4.058813 BFGS: 18 19:47:09 -314.010436 11.302358 BFGS: 19 19:47:11 -314.074006 8.463209 BFGS: 20 19:47:12 -314.155704 7.871282 BFGS: 21 19:47:14 -314.257004 7.383240 BFGS: 22 19:47:16 -314.364630 7.677232 BFGS: 23 19:47:18 -314.656057 7.714211 BFGS: 24 19:47:21 -314.766589 7.261506 BFGS: 25 19:47:23 -315.012412 6.710090 BFGS: 26 19:47:25 -315.638035 11.509925 BFGS: 27 19:47:27 -318.800057 10.111039 BFGS: 28 19:47:28 -318.473410 6.150402 BFGS: 29 19:47:30 -319.111398 5.868881 BFGS: 30 19:47:32 -319.549467 7.101132 BFGS: 31 19:47:33 -319.820010 7.617606 BFGS: 32 19:47:34 -319.967097 9.683987 BFGS: 33 19:47:34 -320.024241 8.918612 BFGS: 34 19:47:35 -320.084454 9.923934 BFGS: 35 19:47:36 -320.235344 11.149029 BFGS: 36 19:47:36 -320.311021 9.949918 BFGS: 37 19:47:37 -320.395277 9.696641 BFGS: 38 19:47:38 -320.475935 7.449741 BFGS: 39 19:47:38 -320.537308 6.368967 BFGS: 40 19:47:39 -320.583888 5.847251 BFGS: 41 19:47:40 -320.638210 5.384625 BFGS: 42 19:47:40 -320.696160 5.290261 BFGS: 43 19:47:42 -320.759024 4.972430 BFGS: 44 19:47:43 -320.831678 4.896798 BFGS: 45 19:47:45 -320.894962 4.615798 BFGS: 46 19:47:48 -320.957023 4.485334 BFGS: 47 19:47:50 -321.019629 4.220112 BFGS: 48 19:47:52 -321.077489 4.036687 BFGS: 49 19:47:54 -321.122305 3.767462 BFGS: 50 19:47:55 -321.324841 3.534934 BFGS: 51 19:47:56 -321.382708 3.306954 BFGS: 52 19:47:57 -321.436878 3.057711 BFGS: 53 19:47:58 -321.485575 2.821267 BFGS: 54 19:48:00 -321.524221 2.582836 BFGS: 55 19:48:02 -321.570852 2.343936 BFGS: 56 19:48:05 -321.609777 2.113984 BFGS: 57 19:48:07 -321.649515 1.832857 BFGS: 58 19:48:09 -321.683070 1.624035 BFGS: 59 19:48:12 -321.717017 1.341719 BFGS: 60 19:48:14 -321.747732 1.125054 BFGS: 61 19:48:16 -321.778536 0.921301 BFGS: 62 19:48:19 -321.805931 0.926508 BFGS: 63 19:48:20 -321.835269 0.924555 BFGS: 64 19:48:22 -321.875810 0.897247 BFGS: 65 19:48:25 -321.907250 0.875292 BFGS: 66 19:48:27 -321.937421 0.810517 BFGS: 67 19:48:29 -321.967672 0.760981 BFGS: 68 19:48:31 -322.150295 0.708058 BFGS: 69 19:48:34 -322.182277 0.998432 BFGS: 70 19:48:36 -322.208938 0.890778 BFGS: 71 19:48:38 -322.243195 1.009898 BFGS: 72 19:48:41 -322.278831 0.867394 BFGS: 73 19:48:42 -322.315361 0.755121 BFGS: 74 19:48:43 -322.353272 0.756613 BFGS: 75 19:48:45 -322.389200 0.804053 BFGS: 76 19:48:48 -322.420290 0.887903 BFGS: 77 19:48:50 -322.447505 0.911967 BFGS: 78 19:48:53 -322.473084 0.979983 BFGS: 79 19:48:55 -322.495734 0.978463 BFGS: 80 19:48:56 -322.521680 1.025183 BFGS: 81 19:48:57 -322.541735 1.007082 BFGS: 82 19:48:59 -322.561614 1.020589 BFGS: 83 19:49:02 -322.582940 1.023070 BFGS: 84 19:49:05 -322.601477 1.301352 BFGS: 85 19:49:07 -322.622560 1.499681 BFGS: 86 19:49:10 -322.643736 1.854562 BFGS: 87 19:49:13 -322.670889 2.091167 BFGS: 88 19:49:15 -322.705078 2.251217 BFGS: 89 19:49:16 -322.743570 2.179521 BFGS: 90 19:49:18 -322.768355 1.872185 BFGS: 91 19:49:20 -322.793351 1.496430 BFGS: 92 19:49:23 -322.809302 1.415730 BFGS: 93 19:49:25 -322.822036 1.445837 BFGS: 94 19:49:28 -322.830118 1.509906 BFGS: 95 19:49:31 -322.841421 1.584453 BFGS: 96 19:49:33 -322.856526 1.664282 BFGS: 97 19:49:35 -322.867670 1.740055 BFGS: 98 19:49:36 -322.879239 1.814727 BFGS: 99 19:49:37 -322.891141 1.887789 BFGS: 100 19:49:40 -322.905245 1.959622 BFGS: 101 19:49:42 -322.921426 2.030318 BFGS: 102 19:49:44 -322.934955 2.097498 BFGS: 103 19:49:46 -322.951576 2.165686 BFGS: 104 19:49:50 -322.965137 2.229651 BFGS: 105 19:49:52 -322.979137 2.292476 BFGS: 106 19:49:53 -322.993567 2.353784 BFGS: 107 19:49:55 -323.008414 2.412887 BFGS: 108 19:49:56 -323.023659 2.470151 BFGS: 109 19:49:57 -323.039287 2.525276 BFGS: 110 19:49:58 -323.055265 2.578317 BFGS: 111 19:49:59 -323.071572 2.629228 BFGS: 112 19:50:01 -323.088177 2.678001 BFGS: 113 19:50:03 -323.125403 2.724551 BFGS: 114 19:50:05 -323.141309 2.772466 BFGS: 115 19:50:08 -323.157837 2.831726 BFGS: 116 19:50:11 -323.174737 2.886316 BFGS: 117 19:50:12 -323.192017 2.939458 BFGS: 118 19:50:15 -323.209502 2.988814 BFGS: 119 19:50:17 -323.226892 3.036457 BFGS: 120 19:50:19 -323.255001 3.081510 BFGS: 121 19:50:21 -323.272813 3.125209 BFGS: 122 19:50:24 -323.290766 3.165117 BFGS: 123 19:50:27 -323.308870 3.203053 BFGS: 124 19:50:28 -323.327682 3.238396 BFGS: 125 19:50:30 -323.347915 3.271670 BFGS: 126 19:50:32 -323.372762 3.303044 BFGS: 127 19:50:34 -323.394425 3.332458 BFGS: 128 19:50:37 -323.415222 3.359387 BFGS: 129 19:50:38 -323.433658 3.384139 BFGS: 130 19:50:40 -323.452419 3.406977 BFGS: 131 19:50:41 -323.476513 3.427808 BFGS: 132 19:50:43 -323.496036 3.446746 BFGS: 133 19:50:45 -323.520703 3.465583 BFGS: 134 19:50:47 -323.539518 3.507451 BFGS: 135 19:50:49 -323.558748 3.524609 BFGS: 136 19:50:52 -323.583148 3.542848 BFGS: 137 19:50:54 -323.604047 3.549561 BFGS: 138 19:50:57 -323.627146 3.553827 BFGS: 139 19:50:59 -323.650388 3.552041 BFGS: 140 19:51:02 -323.680914 3.548266 BFGS: 141 19:51:04 -323.704888 3.532923 BFGS: 142 19:51:06 -323.728218 3.514318 BFGS: 143 19:51:08 -323.752582 3.491336 BFGS: 144 19:51:10 -323.789780 3.460748 BFGS: 145 19:51:13 -323.821730 3.352734 BFGS: 146 19:51:15 -323.842385 3.261770 BFGS: 147 19:51:17 -323.864914 3.169994 BFGS: 148 19:51:19 -323.884857 3.066081 BFGS: 149 19:51:21 -323.904787 2.979923 BFGS: 150 19:51:22 -323.921693 2.837428 BFGS: 151 19:51:23 -323.939250 2.864096 BFGS: 152 19:51:24 -323.953470 2.561990 BFGS: 153 19:51:26 -323.969101 2.523946 BFGS: 154 19:51:27 -323.991133 2.385119 BFGS: 155 19:51:28 -324.000651 2.357463 BFGS: 156 19:51:29 -324.004404 2.364806 BFGS: 157 19:51:30 -324.008723 2.338703 BFGS: 158 19:51:31 -324.017902 2.254696 BFGS: 159 19:51:32 -324.030493 2.108394 BFGS: 160 19:51:33 -323.885041 1.899170 BFGS: 161 19:51:33 -323.904403 1.753196 BFGS: 162 19:51:34 -323.927230 1.607840 BFGS: 163 19:51:35 -323.947356 1.510412 BFGS: 164 19:51:36 -323.974392 1.451146 BFGS: 165 19:51:36 -323.995204 1.513557 BFGS: 166 19:51:37 -324.013274 1.529042 BFGS: 167 19:51:38 -324.034399 1.544386 BFGS: 168 19:51:39 -324.048544 1.465013 BFGS: 169 19:51:40 -324.054543 1.360751 BFGS: 170 19:51:40 -324.059419 1.206641 BFGS: 171 19:51:41 -324.067893 0.966951 BFGS: 172 19:51:42 -324.076160 0.746467 BFGS: 173 19:51:43 -324.090631 0.653098 BFGS: 174 19:51:44 -324.098251 0.623355 BFGS: 175 19:51:44 -324.108902 0.623134 BFGS: 176 19:51:45 -324.127314 0.594999 BFGS: 177 19:51:46 -324.137786 0.624081 BFGS: 178 19:51:48 -324.147453 0.665714 BFGS: 179 19:51:50 -324.156994 0.979776 BFGS: 180 19:51:50 -324.174592 1.248235 BFGS: 181 19:51:51 -324.184621 1.542381 BFGS: 182 19:51:52 -324.200476 1.821055 BFGS: 183 19:51:53 -324.212699 1.818570 BFGS: 184 19:51:54 -324.223333 2.001615 BFGS: 185 19:51:55 -324.238160 2.235866 BFGS: 186 19:51:56 -324.251564 2.422556 BFGS: 187 19:51:56 -324.261584 2.591064 BFGS: 188 19:51:57 -324.271687 2.725714 BFGS: 189 19:51:58 -324.284210 2.797736 BFGS: 190 19:51:59 -324.305534 2.790191 BFGS: 191 19:52:00 -324.322495 2.610937 BFGS: 192 19:52:00 -324.334789 2.401296 BFGS: 193 19:52:01 -324.352379 2.241139 BFGS: 194 19:52:02 -324.372538 2.528023 BFGS: 195 19:52:03 -324.391018 2.355994 BFGS: 196 19:52:03 -324.407989 2.161721 BFGS: 197 19:52:04 -324.427996 1.728079 BFGS: 198 19:52:05 -324.443234 1.439196 BFGS: 199 19:52:06 -324.625265 1.047131 BFGS: 200 19:52:07 -324.643243 0.622463 BFGS: 201 19:52:07 -324.655830 0.408278 BFGS: 202 19:52:08 -324.671482 0.417454 BFGS: 203 19:52:09 -324.679826 0.352030 BFGS: 204 19:52:10 -324.688371 0.281545 BFGS: 205 19:52:11 -324.688911 0.274668 BFGS: 206 19:52:12 -324.694505 0.271214 BFGS: 207 19:52:13 -324.701716 0.330948 BFGS: 208 19:52:15 -324.706399 0.352603 BFGS: 209 19:52:16 -324.709603 0.438116 BFGS: 210 19:52:17 -324.712804 0.398870 BFGS: 211 19:52:19 -324.714666 0.424297 BFGS: 212 19:52:20 -324.717613 0.441788 BFGS: 213 19:52:22 -324.715362 0.453134 BFGS: 214 19:52:23 -324.717395 0.481430 BFGS: 215 19:52:24 -324.719576 0.515408 BFGS: 216 19:52:25 -324.722482 0.522676 BFGS: 217 19:52:27 -324.726814 0.524663 BFGS: 218 19:52:30 -324.732590 0.464880 BFGS: 219 19:52:31 -324.738967 0.391812 BFGS: 220 19:52:33 -324.745233 0.352813 BFGS: 221 19:52:35 -324.751286 0.351934 BFGS: 222 19:52:37 -324.758050 0.362423 BFGS: 223 19:52:39 -324.764550 0.413454 BFGS: 224 19:52:42 -324.770293 0.454777 BFGS: 225 19:52:43 -324.777622 0.563987 BFGS: 226 19:52:45 -324.780678 0.527628 BFGS: 227 19:52:47 -324.782740 0.596637 BFGS: 228 19:52:49 -324.784566 0.587611 BFGS: 229 19:52:50 -324.787017 0.476238 BFGS: 230 19:52:52 -324.780902 0.453334 BFGS: 231 19:52:53 -324.784688 0.416790 BFGS: 232 19:52:55 -324.789192 0.419992 BFGS: 233 19:52:57 -324.794201 0.417726 BFGS: 234 19:52:57 -324.799679 0.421623 BFGS: 235 19:52:58 -324.805488 0.418160 BFGS: 236 19:52:59 -324.812313 0.436392 BFGS: 237 19:53:00 -324.818599 0.421978 BFGS: 238 19:53:02 -324.824972 0.420702 BFGS: 239 19:53:03 -324.831217 0.412632 BFGS: 240 19:53:05 -324.837472 0.407840 BFGS: 241 19:53:07 -324.843652 0.400182 BFGS: 242 19:53:08 -324.849795 0.393782 BFGS: 243 19:53:10 -324.855856 0.385760 BFGS: 244 19:53:13 -324.859738 0.378369 BFGS: 245 19:53:14 -324.865710 0.368839 BFGS: 246 19:53:16 -324.871507 0.359613 BFGS: 247 19:53:19 -324.877224 0.351378 BFGS: 248 19:53:21 -324.882738 0.340588 BFGS: 249 19:53:23 -324.885534 0.333993 BFGS: 250 19:53:25 -324.890780 0.327591 BFGS: 251 19:53:27 -324.896008 0.318015 BFGS: 252 19:53:29 -324.901035 0.308637 BFGS: 253 19:53:32 -324.900409 0.299639 BFGS: 254 19:53:35 -324.906934 0.281045 BFGS: 255 19:53:37 -324.914307 0.283764 BFGS: 256 19:53:39 -324.918594 0.264434 BFGS: 257 19:53:41 -324.923117 0.263360 BFGS: 258 19:53:43 -324.926524 0.245678 BFGS: 259 19:53:45 -324.930373 0.242855 BFGS: 260 19:53:47 -324.931731 0.224968 BFGS: 261 19:53:50 -324.935147 0.222031 BFGS: 262 19:53:52 -324.938360 0.202048 BFGS: 263 19:53:55 -324.941350 0.198128 BFGS: 264 19:53:58 -324.944055 0.176487 BFGS: 265 19:54:00 -324.946512 0.172266 BFGS: 266 19:54:02 -324.948648 0.144611 BFGS: 267 19:54:03 -324.950449 0.147001 BFGS: 268 19:54:05 -324.951842 0.107082 BFGS: 269 19:54:07 -324.952619 0.133409 BFGS: 270 19:54:09 -324.953240 0.119605 BFGS: 271 19:54:11 -324.954188 0.124403 BFGS: 272 19:54:14 -324.954509 0.143852 BFGS: 273 19:54:16 -324.954575 0.126085 BFGS: 274 19:54:19 -324.954635 0.142974 BFGS: 275 19:54:22 -324.954792 0.149297 BFGS: 276 19:54:25 -324.955124 0.162601 BFGS: 277 19:54:28 -324.955479 0.158101 BFGS: 278 19:54:30 -324.955738 0.133549 BFGS: 279 19:54:33 -324.955888 0.113090 BFGS: 280 19:54:35 -324.956013 0.086728 BFGS: 281 19:54:37 -324.956120 0.078165 BFGS: 282 19:54:39 -324.956196 0.061474 BFGS: 283 19:54:41 -324.956258 0.065537 BFGS: 284 19:54:43 -324.956339 0.058105 BFGS: 285 19:54:46 -324.956478 0.052883 BFGS: 286 19:54:47 -324.956657 0.050628 BFGS: 287 19:54:49 -324.956812 0.046123 BFGS: 288 19:54:51 -324.956901 0.040235 BFGS: 289 19:54:53 -324.956952 0.038730 BFGS: 290 19:54:55 -324.956982 0.038941 BFGS: 291 19:54:56 -324.956995 0.042340 BFGS: 292 19:54:57 -324.956997 0.044232 BFGS: 293 19:54:58 -324.956999 0.046016 BFGS: 294 19:54:59 -324.957001 0.046581 BFGS: 295 19:55:01 -324.957004 0.046896 BFGS: 296 19:55:02 -324.957007 0.046478 BFGS: 297 19:55:03 -324.957008 0.046062 BFGS: 298 19:55:04 -324.957010 0.045629 BFGS: 299 19:55:06 -324.957012 0.045378 BFGS: 300 19:55:07 -324.957012 0.045218 BFGS: 301 19:55:08 -324.957012 0.045212 BFGS: 302 19:55:09 -324.957012 0.045223 BFGS: 303 19:55:10 -324.957012 0.045294 BFGS: 304 19:55:11 -324.957012 0.045287 BFGS: 305 19:55:13 -324.957012 0.045299 BFGS: 306 19:55:14 -324.957012 0.045290 BFGS: 307 19:55:15 -324.957012 0.045281 BFGS: 308 19:55:17 -324.957012 0.045274 BFGS: 309 19:55:20 -324.957012 0.045264 BFGS: 310 19:55:21 -324.957012 0.045288 BFGS: 311 19:55:21 -324.957013 0.045290 BFGS: 312 19:55:23 -324.957012 0.045255 BFGS: 313 19:55:26 -324.957012 0.045281 BFGS: 314 19:55:29 -324.957012 0.045272 BFGS: 315 19:55:30 -324.957013 0.045554 BFGS: 316 19:55:31 -324.957012 0.045295 BFGS: 317 19:55:33 -324.957013 0.045298 BFGS: 318 19:55:35 -324.957012 0.045050 BFGS: 319 19:55:37 -324.957014 0.044336 BFGS: 320 19:55:41 -324.957024 0.041597 BFGS: 321 19:55:43 -324.957034 0.039957 BFGS: 322 19:55:45 -324.957045 0.038224 BFGS: 323 19:55:47 -324.957048 0.037150 BFGS: 324 19:55:48 -324.957049 0.038081 BFGS: 325 19:55:49 -324.957049 0.038797 BFGS: 326 19:55:51 -324.957049 0.039344 BFGS: 327 19:55:54 -324.957049 0.039684 BFGS: 328 19:55:56 -324.957050 0.039868 BFGS: 329 19:55:58 -324.957049 0.039945 BFGS: 330 19:55:59 -324.957050 0.040008 BFGS: 331 19:56:01 -324.957049 0.040079 BFGS: 332 19:56:03 -324.957049 0.040115 BFGS: 333 19:56:04 -324.957049 0.040167 BFGS: 334 19:56:06 -324.957049 0.040173 BFGS: 335 19:56:08 -324.957049 0.040176 BFGS: 336 19:56:11 -324.957049 0.040167 BFGS: 337 19:56:13 -324.957049 0.040169 BFGS: 338 19:56:15 -324.957050 0.040171 BFGS: 339 19:56:18 -324.957050 0.039952 BFGS: 340 19:56:20 -324.957052 0.039576 BFGS: 341 19:56:23 -324.957056 0.039094 BFGS: 342 19:56:27 -324.957070 0.038157 BFGS: 343 19:56:29 -324.957107 0.036839 BFGS: 344 19:56:32 -324.957204 0.038037 BFGS: 345 19:56:36 -324.957457 0.066900 BFGS: 346 19:56:39 -324.957837 0.112278 BFGS: 347 19:56:42 -324.958677 0.146646 BFGS: 348 19:56:44 -324.959583 0.168104 BFGS: 349 19:56:45 -324.960536 0.182210 BFGS: 350 19:56:48 -324.961508 0.191564 BFGS: 351 19:56:49 -324.962504 0.198725 BFGS: 352 19:56:52 -324.960824 0.202252 BFGS: 353 19:56:55 -324.961646 0.205130 BFGS: 354 19:56:57 -324.962465 0.206634 BFGS: 355 19:57:00 -324.963234 0.207649 BFGS: 356 19:57:02 -324.963936 0.207702 BFGS: 357 19:57:04 -324.962608 0.207495 BFGS: 358 19:57:07 -324.963140 0.205674 BFGS: 359 19:57:09 -324.963556 0.205692 BFGS: 360 19:57:12 -324.963961 0.221894 BFGS: 361 19:57:15 -324.964150 0.217231 BFGS: 362 19:57:18 -324.964221 0.209739 BFGS: 363 19:57:21 -324.964231 0.208168 BFGS: 364 19:57:23 -324.974354 0.209076 BFGS: 365 19:57:25 -324.973845 0.202849 BFGS: 366 19:57:29 -324.974375 0.211506 BFGS: 367 19:57:31 -324.974378 0.208933 BFGS: 368 19:57:32 -324.974381 0.209759 BFGS: 369 19:57:34 -324.974389 0.213541 BFGS: 370 19:57:35 -324.974399 0.219458 BFGS: 371 19:57:37 -324.974423 0.229531 BFGS: 372 19:57:39 -324.974460 0.238483 BFGS: 373 19:57:41 -324.974497 0.239410 BFGS: 374 19:57:44 -324.974522 0.234149 BFGS: 375 19:57:46 -324.974529 0.229822 BFGS: 376 19:57:48 -324.974534 0.227309 BFGS: 377 19:57:50 -324.974539 0.225027 BFGS: 378 19:57:51 -324.974540 0.224105 BFGS: 379 19:57:52 -324.974542 0.223179 BFGS: 380 19:57:53 -324.974543 0.223001 BFGS: 381 19:57:55 -324.974544 0.222910 BFGS: 382 19:57:56 -324.974545 0.222937 BFGS: 383 19:57:57 -324.974547 0.223217 BFGS: 384 19:57:59 -324.974552 0.223647 BFGS: 385 19:58:00 -324.974564 0.224336 BFGS: 386 19:58:02 -324.974596 0.225084 BFGS: 387 19:58:03 -324.975266 0.225332 BFGS: 388 19:58:05 -324.975435 0.221677 BFGS: 389 19:58:06 -324.975702 0.216573 BFGS: 390 19:58:07 -324.976066 0.211828 BFGS: 391 19:58:08 -324.976533 0.204063 BFGS: 392 19:58:10 -324.977100 0.193483 BFGS: 393 19:58:11 -324.977772 0.179923 BFGS: 394 19:58:12 -324.978580 0.165690 BFGS: 395 19:58:13 -324.978799 0.136987 BFGS: 396 19:58:15 -324.979677 0.107933 BFGS: 397 19:58:16 -324.979781 0.016280 BFGS: 398 19:58:17 -324.979859 0.015228 BFGS: 399 19:58:17 -324.979908 0.013993 BFGS: 400 19:58:18 -324.979916 0.002415 BFGS: 401 19:58:19 -324.979916 0.000604 BFGS: 402 19:58:19 -324.979916 0.000174 BFGS: 403 19:58:20 -324.979915 0.000045 BFGS: 404 19:58:20 -324.979915 0.000014 BFGS: 405 19:58:21 -324.979915 0.000001 BFGS: 406 19:58:22 -324.979915 0.000000 BFGS: 407 19:58:22 -324.979915 0.000000 BFGS: 408 19:58:22 -324.979915 0.000000 BFGS: 409 19:58:23 -324.979915 0.000000 BFGS: 410 19:58:23 -324.979915 0.000000 BFGS: 411 19:58:24 -324.979915 0.000000 Minimization converged after 411 steps. Maximum force component: 6.5406967630794756e-09 eV/Angstrom Maximum stress component: 2.383311664621969e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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'] basis = [[0.70336845 0.80473952 0.25 ] [0.29663155 0.19526048 0.75 ] [0.29663155 0.30473952 0.25 ] [0.70336845 0.69526048 0.75 ] [0.48850181 0.96418001 0.25 ] [0.51149819 0.03581999 0.75 ] [0.51149819 0.46418001 0.25 ] [0.48850181 0.53581999 0.75 ] [0.9822369 0.83941231 0.25 ] [0.0177631 0.16058769 0.75 ] [0.0177631 0.33941231 0.25 ] [0.9822369 0.66058769 0.75 ] [0.66657781 0.62461049 0.25 ] [0.33342219 0.37538951 0.75 ] [0.33342219 0.12461049 0.25 ] [0.66657781 0.87538951 0.75 ] [0.25406097 0.97703723 0.58949384] [0.74593903 0.02296277 0.08949384] [0.74593903 0.47703723 0.91050616] [0.25406097 0.52296277 0.41050616] [0.74593903 0.02296277 0.41050616] [0.25406097 0.97703723 0.91050616] [0.25406097 0.52296277 0.08949384] [0.74593903 0.47703723 0.58949384] [0.00982799 0.33462793 0.60436231] [0.99017201 0.66537207 0.10436231] [0.99017201 0.83462793 0.89563769] [0.00982799 0.16537207 0.39563769] [0.99017201 0.66537207 0.39563769] [0.00982799 0.33462793 0.89563769] [0.00982799 0.16537207 0.10436231] [0.99017201 0.83462793 0.60436231] [0.61648593 0.30395535 0.60605446] [0.38351407 0.69604465 0.10605446] [0.38351407 0.80395535 0.89394554] [0.61648593 0.19604465 0.39394554] [0.38351407 0.69604465 0.39394554] [0.61648593 0.30395535 0.89394554] [0.61648593 0.19604465 0.10605446] [0.38351407 0.80395535 0.60605446] [0.63849587 0.899329 0.25 ] [0.36150413 0.100671 0.75 ] [0.36150413 0.399329 0.25 ] [0.63849587 0.600671 0.75 ] [0.8795493 0.78787747 0.25 ] [0.1204507 0.21212253 0.75 ] [0.1204507 0.28787747 0.25 ] [0.8795493 0.71212253 0.75 ] [0.60574167 0.71681975 0.25 ] [0.39425833 0.28318025 0.75 ] [0.39425833 0.21681975 0.25 ] [0.60574167 0.78318025 0.75 ] [0.76403185 0.98019349 0.25 ] [0.23596815 0.01980651 0.75 ] [0.23596815 0.48019349 0.25 ] [0.76403185 0.51980651 0.75 ] [0.93543442 0.6761795 0.25 ] [0.06456558 0.3238205 0.75 ] [0.06456558 0.1761795 0.25 ] [0.93543442 0.8238205 0.75 ] [0.41916656 0.72662235 0.25 ] [0.58083344 0.27337765 0.75 ] [0.58083344 0.22662235 0.25 ] [0.41916656 0.77337765 0.75 ] [0.21178527 0.92858 0.25 ] [0.78821473 0.07142 0.75 ] [0.78821473 0.42858 0.25 ] [0.21178527 0.57142 0.75 ] [0.37129231 0.0076594 0.25 ] [0.62870769 0.9923406 0.75 ] [0.62870769 0.5076594 0.25 ] [0.37129231 0.4923406 0.75 ] [0.84408109 0.09957881 0.92953519] [0.15591891 0.90042119 0.42953519] [0.15591891 0.59957881 0.57046481] [0.84408109 0.40042119 0.07046481] [0.15591891 0.90042119 0.07046481] [0.84408109 0.09957881 0.57046481] [0.84408109 0.40042119 0.42953519] [0.15591891 0.59957881 0.92953519]] cellpar = Cell([[7.964744887630599, 1.2606381377988866e-35, 0.0], [4.4115623534878547e-35, 12.846789543968717, 0.0], [0.0, 0.0, 6.321954343630877]]) forces = [[ 7.86276302e-10 -4.26843664e-10 0.00000000e+00] [-7.86276302e-10 4.26843664e-10 7.79241035e-32] [-7.86276302e-10 -4.26843664e-10 -1.55848207e-31] [ 7.86276302e-10 4.26843664e-10 0.00000000e+00] [-1.78544294e-11 -7.44282515e-10 -1.55848207e-31] [ 1.78544294e-11 7.44282515e-10 1.55848207e-31] [ 1.78544294e-11 -7.44282515e-10 -1.55848207e-31] [-1.78544294e-11 7.44282515e-10 1.55848207e-31] [ 1.35759515e-09 3.21302786e-10 0.00000000e+00] [-1.35759515e-09 -3.21302786e-10 -4.98714263e-30] [-1.35759515e-09 3.21302786e-10 0.00000000e+00] [ 1.35759515e-09 -3.21302786e-10 -1.24678566e-30] [ 1.03786035e-10 -9.69353463e-10 -3.11696414e-31] [-1.03786035e-10 9.69353463e-10 0.00000000e+00] [-1.03786035e-10 -9.69353463e-10 -1.55848207e-31] [ 1.03786035e-10 9.69353463e-10 1.55848207e-31] [-1.20246505e-09 -2.12863457e-09 -1.39077986e-09] [ 1.20246505e-09 2.12863457e-09 -1.39077986e-09] [ 1.20246505e-09 -2.12863457e-09 1.39077986e-09] [-1.20246505e-09 2.12863457e-09 1.39077986e-09] [ 1.20246505e-09 2.12863457e-09 1.39077986e-09] [-1.20246505e-09 -2.12863457e-09 1.39077986e-09] [-1.20246505e-09 2.12863457e-09 -1.39077986e-09] [ 1.20246505e-09 -2.12863457e-09 -1.39077986e-09] [ 6.41318724e-10 -5.53147839e-10 1.77466278e-09] [-6.41318724e-10 5.53147839e-10 1.77466278e-09] [-6.41318724e-10 -5.53147839e-10 -1.77466278e-09] [ 6.41318724e-10 5.53147839e-10 -1.77466278e-09] [-6.41318724e-10 5.53147839e-10 -1.77466278e-09] [ 6.41318724e-10 -5.53147839e-10 -1.77466278e-09] [ 6.41318724e-10 5.53147839e-10 1.77466278e-09] [-6.41318724e-10 -5.53147839e-10 1.77466278e-09] [ 5.51027086e-10 -1.84357190e-10 6.22537105e-10] [-5.51027086e-10 1.84357190e-10 6.22537105e-10] [-5.51027086e-10 -1.84357190e-10 -6.22537105e-10] [ 5.51027086e-10 1.84357190e-10 -6.22537105e-10] [-5.51027086e-10 1.84357190e-10 -6.22537105e-10] [ 5.51027086e-10 -1.84357190e-10 -6.22537105e-10] [ 5.51027086e-10 1.84357190e-10 6.22537105e-10] [-5.51027086e-10 -1.84357190e-10 6.22537105e-10] [-6.54069676e-09 -4.81567826e-10 0.00000000e+00] [ 6.54069676e-09 4.81567826e-10 2.53253336e-31] [ 6.54069676e-09 -4.81567826e-10 0.00000000e+00] [-6.54069676e-09 4.81567826e-10 2.67864106e-31] [ 5.67098747e-11 -5.15293668e-10 6.23392828e-31] [-5.67098747e-11 5.15293668e-10 -3.11696414e-31] [-5.67098747e-11 -5.15293668e-10 6.23392828e-31] [ 5.67098747e-11 5.15293668e-10 -5.84430777e-31] [ 3.26056762e-11 -4.30165381e-09 0.00000000e+00] [-3.26056762e-11 4.30165381e-09 3.11696414e-31] [-3.26056762e-11 -4.30165381e-09 0.00000000e+00] [ 3.26056762e-11 4.30165381e-09 -3.00738337e-31] [ 3.55690398e-09 5.72406058e-10 0.00000000e+00] [-3.55690398e-09 -5.72406058e-10 3.74035697e-30] [-3.55690398e-09 5.72406058e-10 0.00000000e+00] [ 3.55690398e-09 -5.72406058e-10 -2.49357131e-30] [ 8.12277953e-10 -9.41352321e-10 -1.99485705e-29] [-8.12277953e-10 9.41352321e-10 2.49357131e-29] [-8.12277953e-10 -9.41352321e-10 1.99485705e-29] [ 8.12277953e-10 9.41352321e-10 -2.49357131e-29] [-3.33227477e-10 -5.24775904e-10 0.00000000e+00] [ 3.33227477e-10 5.24775904e-10 -4.98714263e-30] [ 3.33227477e-10 -5.24775904e-10 0.00000000e+00] [-3.33227477e-10 5.24775904e-10 4.98714263e-30] [-2.71603466e-09 -2.42715315e-09 0.00000000e+00] [ 2.71603466e-09 2.42715315e-09 -1.19691423e-28] [ 2.71603466e-09 -2.42715315e-09 0.00000000e+00] [-2.71603466e-09 2.42715315e-09 -3.98971410e-29] [ 2.16166188e-09 3.98818710e-09 0.00000000e+00] [-2.16166188e-09 -3.98818710e-09 0.00000000e+00] [-2.16166188e-09 3.98818710e-09 0.00000000e+00] [ 2.16166188e-09 -3.98818710e-09 0.00000000e+00] [-2.16059583e-09 -1.18806680e-09 4.73090125e-10] [ 2.16059583e-09 1.18806680e-09 4.73090125e-10] [ 2.16059583e-09 -1.18806680e-09 -4.73090125e-10] [-2.16059583e-09 1.18806680e-09 -4.73090125e-10] [ 2.16059583e-09 1.18806680e-09 -4.73090125e-10] [-2.16059583e-09 -1.18806680e-09 -4.73090125e-10] [-2.16059583e-09 1.18806680e-09 4.73090125e-10] [ 2.16059583e-09 -1.18806680e-09 4.73090125e-10]] stress = [-1.15879830e-11 -6.29649040e-12 2.38331166e-11 0.00000000e+00 0.00000000e+00 -1.64595946e-47] energy per atom = -4.0074339215517325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0