element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_tP72_77_8d_ab2c2d_6d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1746', '1.2191789', '0.25055518', '0.25626815', '0.25562792', '0.75533369', '0.08318577', '0.93980435', '0.31248025', '0.93535269', '0.58326232', '0.1974181', '0.91870617', '0.43759685', '0.31738134', '0.41781765', '0.5660424', '0.197683', '0.43785226', '0.41821134', '0.31732351', '0.43266819', '0.077440854', '0.31646378', '0.57782876', '0.071126728', '0.19714148', '0.062583964', '0.084566867', '0.1927825', '0.25377535', '0.26447022', '0.5099784', '0.23812218', '0.23918482', '0.0090769645', '0.11981398', '0.24868708', '0.4513179', '0.38906954', '0.25495354', '0.44677831', '0.25761155', '0.29017076', '0.63687949', '0.10901774', '0.23463877', '0.93938213', '0.37759611', '0.22739891', '0.95645737', '0.22562512', '0.25602097', '0.13656304'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08318577 0.93980435 0.31248025] [0.93535269 0.58326232 0.1974181 ] [0.91870617 0.43759685 0.31738134] [0.41781765 0.5660424 0.197683 ] [0.43785226 0.41821134 0.31732351] [0.43266819 0.07744085 0.31646378] [0.57782876 0.07112673 0.19714148] [0.06258396 0.08456687 0.1927825 ] [0. 0. 0.25055518] [0.5 0.5 0.25626815] [0. 0.5 0.25562792] [0. 0.5 0.75533369] [0.25377535 0.26447022 0.5099784 ] [0.23812218 0.23918482 0.00907696] [0.11981398 0.24868708 0.4513179 ] [0.38906954 0.25495354 0.44677831] [0.25761155 0.29017076 0.63687949] [0.10901774 0.23463877 0.93938213] [0.37759611 0.22739891 0.95645737] [0.22562512 0.25602097 0.13656304]] spacegroup = 77 cell = [[8.1746, 0, 0], [0, 8.1746, 0], [0, 0, 9.9663]] ========================================= Step Time Energy fmax BFGS: 0 15:37:08 -248.878292 2.730474 BFGS: 1 15:37:08 -249.531317 2.134021 BFGS: 2 15:37:08 -250.355431 1.605542 BFGS: 3 15:37:08 -251.972791 3.561447 BFGS: 4 15:37:08 -252.585521 13.457793 BFGS: 5 15:37:08 -254.291548 13.308376 BFGS: 6 15:37:09 -256.490864 13.560923 BFGS: 7 15:37:09 -257.879506 14.103826 BFGS: 8 15:37:09 -260.009242 13.878359 BFGS: 9 15:37:09 -261.101520 13.854934 BFGS: 10 15:37:09 -263.854406 12.663325 BFGS: 11 15:37:09 -265.915479 12.270430 BFGS: 12 15:37:09 -267.022739 12.203638 BFGS: 13 15:37:09 -268.252120 11.861878 BFGS: 14 15:37:09 -269.545074 12.013383 BFGS: 15 15:37:09 -270.499439 11.661803 BFGS: 16 15:37:09 -271.604859 14.371018 BFGS: 17 15:37:09 -272.149207 4.374706 BFGS: 18 15:37:09 -273.216948 3.376902 BFGS: 19 15:37:09 -273.524319 5.542925 BFGS: 20 15:37:09 -274.180055 3.116265 BFGS: 21 15:37:10 -274.812171 4.993476 BFGS: 22 15:37:10 -275.439313 4.224541 BFGS: 23 15:37:10 -276.036520 10.866798 BFGS: 24 15:37:10 -276.390477 3.790569 BFGS: 25 15:37:10 -276.959066 4.303273 BFGS: 26 15:37:10 -277.103833 5.013918 BFGS: 27 15:37:11 -277.393810 1.471876 BFGS: 28 15:37:11 -277.530619 1.808684 BFGS: 29 15:37:11 -277.655355 1.618673 BFGS: 30 15:37:11 -277.768029 1.336946 BFGS: 31 15:37:11 -277.872673 1.080914 BFGS: 32 15:37:11 -277.977394 1.061891 BFGS: 33 15:37:11 -278.076167 1.076762 BFGS: 34 15:37:11 -278.176773 1.040735 BFGS: 35 15:37:12 -278.270367 0.990119 BFGS: 36 15:37:12 -278.361803 1.082144 BFGS: 37 15:37:12 -278.450222 1.280367 BFGS: 38 15:37:13 -278.539119 1.447130 BFGS: 39 15:37:13 -278.624086 1.607687 BFGS: 40 15:37:14 -278.705664 1.735329 BFGS: 41 15:37:14 -278.780629 1.864523 BFGS: 42 15:37:15 -278.858976 1.946724 BFGS: 43 15:37:15 -278.934292 2.045867 BFGS: 44 15:37:16 -279.010715 2.116891 BFGS: 45 15:37:16 -279.082040 2.190071 BFGS: 46 15:37:16 -279.152613 2.242610 BFGS: 47 15:37:17 -279.223120 2.291023 BFGS: 48 15:37:17 -279.297870 2.333057 BFGS: 49 15:37:18 -279.362662 2.369464 BFGS: 50 15:37:18 -279.425860 2.392353 BFGS: 51 15:37:18 -279.487748 2.406453 BFGS: 52 15:37:19 -279.548170 2.417357 BFGS: 53 15:37:19 -279.607466 2.417788 BFGS: 54 15:37:19 -279.667426 2.414841 BFGS: 55 15:37:20 -279.724393 2.410158 BFGS: 56 15:37:20 -279.779995 2.398213 BFGS: 57 15:37:20 -279.835157 2.382153 BFGS: 58 15:37:21 -279.888700 2.366121 BFGS: 59 15:37:21 -279.941459 2.344239 BFGS: 60 15:37:21 -280.001736 2.313135 BFGS: 61 15:37:22 -280.054589 2.282648 BFGS: 62 15:37:23 -280.110779 2.140857 BFGS: 63 15:37:23 -280.159051 2.117325 BFGS: 64 15:37:23 -280.212341 2.044075 BFGS: 65 15:37:24 -280.264579 2.004797 BFGS: 66 15:37:25 -280.316701 1.949956 BFGS: 67 15:37:25 -280.365815 1.895817 BFGS: 68 15:37:25 -280.410798 1.831448 BFGS: 69 15:37:26 -280.456631 1.797126 BFGS: 70 15:37:26 -280.500408 1.754597 BFGS: 71 15:37:27 -280.550234 1.724633 BFGS: 72 15:37:27 -280.593279 1.684152 BFGS: 73 15:37:28 -280.637069 1.654533 BFGS: 74 15:37:28 -280.690432 1.607904 BFGS: 75 15:37:29 -280.734083 1.572503 BFGS: 76 15:37:30 -280.775444 1.531551 BFGS: 77 15:37:30 -280.830076 1.499395 BFGS: 78 15:37:31 -280.879942 1.432122 BFGS: 79 15:37:31 -280.924181 1.394281 BFGS: 80 15:37:32 -280.958949 1.331714 BFGS: 81 15:37:32 -280.999452 1.294993 BFGS: 82 15:37:33 -281.039434 1.240182 BFGS: 83 15:37:33 -281.080337 1.223850 BFGS: 84 15:37:34 -281.119596 1.179182 BFGS: 85 15:37:35 -281.160550 1.158015 BFGS: 86 15:37:36 -281.199190 1.126174 BFGS: 87 15:37:36 -281.242543 1.102351 BFGS: 88 15:37:37 -281.281486 1.076404 BFGS: 89 15:37:37 -281.328583 1.056091 BFGS: 90 15:37:38 -281.368842 1.031299 BFGS: 91 15:37:39 -281.408003 1.010882 BFGS: 92 15:37:39 -281.447789 0.991848 BFGS: 93 15:37:40 -281.484552 0.970079 BFGS: 94 15:37:40 -281.527925 0.956226 BFGS: 95 15:37:40 -281.564118 0.936215 BFGS: 96 15:37:41 -281.600109 0.922565 BFGS: 97 15:37:41 -281.643808 0.905164 BFGS: 98 15:37:42 -281.679429 0.887797 BFGS: 99 15:37:43 -281.717120 0.879185 BFGS: 100 15:37:43 -281.752006 0.863997 BFGS: 101 15:37:44 -281.789160 0.852797 BFGS: 102 15:37:44 -281.826059 0.842778 BFGS: 103 15:37:44 -281.869018 0.829904 BFGS: 104 15:37:45 -281.905554 0.820143 BFGS: 105 15:37:45 -281.939609 0.809187 BFGS: 106 15:37:46 -281.974428 0.807713 BFGS: 107 15:37:46 -282.007577 0.792414 BFGS: 108 15:37:47 -282.044262 0.793841 BFGS: 109 15:37:47 -282.085716 0.777317 BFGS: 110 15:37:48 -282.117801 0.775475 BFGS: 111 15:37:48 -282.153998 0.764269 BFGS: 112 15:37:48 -282.196322 0.680412 BFGS: 113 15:37:49 -282.222988 0.716232 BFGS: 114 15:37:49 -282.254322 0.673236 BFGS: 115 15:37:50 -282.283005 0.696043 BFGS: 116 15:37:50 -282.315317 0.665206 BFGS: 117 15:37:51 -282.346933 0.681037 BFGS: 118 15:37:51 -282.376239 0.653622 BFGS: 119 15:37:52 -282.405346 0.666331 BFGS: 120 15:37:52 -282.440394 0.645842 BFGS: 121 15:37:53 -282.469959 0.652290 BFGS: 122 15:37:53 -282.499220 0.633971 BFGS: 123 15:37:54 -282.524525 0.641743 BFGS: 124 15:37:55 -282.558510 0.625947 BFGS: 125 15:37:55 -282.587693 0.626049 BFGS: 126 15:37:55 -282.617997 0.616858 BFGS: 127 15:37:56 -282.650925 0.613571 BFGS: 128 15:37:57 -282.679311 0.611926 BFGS: 129 15:37:57 -282.709604 0.619226 BFGS: 130 15:37:58 -282.737637 0.625021 BFGS: 131 15:37:58 -282.778126 0.631871 BFGS: 132 15:37:59 -282.812779 0.637199 BFGS: 133 15:37:59 -282.851574 0.648291 BFGS: 134 15:38:00 -282.875414 0.651356 BFGS: 135 15:38:00 -282.901181 0.655959 BFGS: 136 15:38:00 -282.924162 0.659529 BFGS: 137 15:38:01 -282.951463 0.663098 BFGS: 138 15:38:01 -282.981229 0.667762 BFGS: 139 15:38:01 -283.007425 0.671182 BFGS: 140 15:38:02 -283.036345 0.673352 BFGS: 141 15:38:02 -283.065195 0.674475 BFGS: 142 15:38:03 -283.090371 0.675532 BFGS: 143 15:38:03 -283.118812 0.675298 BFGS: 144 15:38:04 -283.138533 0.674811 BFGS: 145 15:38:04 -283.163297 0.676069 BFGS: 146 15:38:05 -283.191313 0.678077 BFGS: 147 15:38:05 -283.226226 0.725832 BFGS: 148 15:38:06 -283.255563 0.702438 BFGS: 149 15:38:06 -283.284609 0.692496 BFGS: 150 15:38:06 -283.316754 0.688943 BFGS: 151 15:38:07 -283.343441 0.681193 BFGS: 152 15:38:07 -283.380661 0.672395 BFGS: 153 15:38:08 -283.407940 0.663131 BFGS: 154 15:38:08 -283.437855 0.644498 BFGS: 155 15:38:08 -283.461499 0.630562 BFGS: 156 15:38:09 -283.485828 0.610255 BFGS: 157 15:38:09 -283.516688 0.577725 BFGS: 158 15:38:10 -283.539718 0.556533 BFGS: 159 15:38:11 -283.564090 0.533623 BFGS: 160 15:38:11 -283.577119 0.701730 BFGS: 161 15:38:11 -283.613687 0.884950 BFGS: 162 15:38:12 -283.665383 0.870966 BFGS: 163 15:38:12 -283.704743 0.689600 BFGS: 164 15:38:13 -283.726525 0.464495 BFGS: 165 15:38:13 -283.749068 0.656744 BFGS: 166 15:38:14 -283.756993 0.586377 BFGS: 167 15:38:14 -283.776812 0.750930 BFGS: 168 15:38:14 -283.800674 0.758347 BFGS: 169 15:38:15 -283.811576 1.098797 BFGS: 170 15:38:15 -283.821879 0.984767 BFGS: 171 15:38:16 -283.838568 0.831642 BFGS: 172 15:38:16 -283.852378 0.673811 BFGS: 173 15:38:16 -283.858480 0.359521 BFGS: 174 15:38:17 -283.861447 0.333490 BFGS: 175 15:38:18 -283.865726 0.351749 BFGS: 176 15:38:18 -283.866574 0.391508 BFGS: 177 15:38:18 -283.869637 0.367055 BFGS: 178 15:38:19 -283.866114 0.641886 BFGS: 179 15:38:19 -283.869610 0.416962 BFGS: 180 15:38:20 -283.873218 0.465923 BFGS: 181 15:38:20 -283.880322 0.535348 BFGS: 182 15:38:20 -283.884648 0.416701 BFGS: 183 15:38:21 -283.886051 0.254171 BFGS: 184 15:38:21 -283.890172 0.207676 BFGS: 185 15:38:22 -283.893039 0.279778 BFGS: 186 15:38:22 -283.893345 0.293587 BFGS: 187 15:38:23 -283.894836 0.311729 BFGS: 188 15:38:23 -283.896547 0.349337 BFGS: 189 15:38:23 -283.898276 0.374656 BFGS: 190 15:38:24 -283.900241 0.371308 BFGS: 191 15:38:24 -283.900682 0.391029 BFGS: 192 15:38:25 -283.900795 0.547896 BFGS: 193 15:38:25 -283.901201 0.288762 BFGS: 194 15:38:26 -283.902405 0.386469 BFGS: 195 15:38:26 -283.907601 0.472156 BFGS: 196 15:38:27 -283.907673 0.428526 BFGS: 197 15:38:27 -283.911053 0.307749 BFGS: 198 15:38:28 -283.911343 0.252187 BFGS: 199 15:38:28 -283.913094 0.263223 BFGS: 200 15:38:29 -283.921193 0.477315 BFGS: 201 15:38:29 -283.919065 0.182377 BFGS: 202 15:38:30 -283.918545 0.186868 BFGS: 203 15:38:30 -283.919374 0.208321 BFGS: 204 15:38:30 -283.923506 0.263415 BFGS: 205 15:38:31 -283.925817 0.309823 BFGS: 206 15:38:32 -283.926440 0.317161 BFGS: 207 15:38:32 -283.927130 0.305866 BFGS: 208 15:38:33 -283.931534 0.235804 BFGS: 209 15:38:34 -283.936921 0.209460 BFGS: 210 15:38:34 -283.937806 0.207930 BFGS: 211 15:38:35 -283.931128 0.158351 BFGS: 212 15:38:36 -283.933392 0.203543 BFGS: 213 15:38:36 -283.940409 0.210117 BFGS: 214 15:38:36 -283.937295 0.171994 BFGS: 215 15:38:36 -283.938180 0.167344 BFGS: 216 15:38:37 -283.941144 0.153751 BFGS: 217 15:38:37 -283.938051 0.171525 BFGS: 218 15:38:38 -283.937135 0.159111 BFGS: 219 15:38:38 -283.941493 0.194042 BFGS: 220 15:38:39 -283.943375 0.261714 BFGS: 221 15:38:39 -283.953055 0.196718 BFGS: 222 15:38:40 -283.958050 0.119645 BFGS: 223 15:38:40 -283.964477 0.162503 BFGS: 224 15:38:41 -283.959990 0.111838 BFGS: 225 15:38:41 -283.960587 0.108392 BFGS: 226 15:38:41 -283.962716 0.129555 BFGS: 227 15:38:42 -283.963352 0.125679 BFGS: 228 15:38:42 -283.966108 0.137386 BFGS: 229 15:38:43 -283.964804 0.191662 BFGS: 230 15:38:43 -283.956405 0.201122 BFGS: 231 15:38:44 -283.963337 0.267191 BFGS: 232 15:38:44 -283.957511 0.235870 BFGS: 233 15:38:45 -283.958972 0.214621 BFGS: 234 15:38:45 -283.959461 0.209011 BFGS: 235 15:38:45 -283.959972 0.179373 BFGS: 236 15:38:46 -283.960207 0.179367 BFGS: 237 15:38:46 -283.960652 0.141446 BFGS: 238 15:38:47 -283.961031 0.155301 BFGS: 239 15:38:47 -283.961435 0.155631 BFGS: 240 15:38:47 -283.961828 0.142856 BFGS: 241 15:38:48 -283.962319 0.120903 BFGS: 242 15:38:48 -283.964648 0.156626 BFGS: 243 15:38:49 -283.956851 0.193983 BFGS: 244 15:38:49 -283.962660 0.220098 BFGS: 245 15:38:49 -283.963637 0.257151 BFGS: 246 15:38:50 -283.964176 0.206719 BFGS: 247 15:38:50 -283.965194 0.170924 BFGS: 248 15:38:51 -283.972539 0.126240 BFGS: 249 15:38:51 -283.969644 0.164994 BFGS: 250 15:38:51 -283.962714 0.091487 BFGS: 251 15:38:52 -283.963679 0.077608 BFGS: 252 15:38:52 -283.977334 0.097736 BFGS: 253 15:38:53 -283.978093 0.110108 BFGS: 254 15:38:53 -283.973074 0.120411 BFGS: 255 15:38:54 -283.967804 0.137373 BFGS: 256 15:38:54 -283.980984 0.141675 BFGS: 257 15:38:55 -283.977417 0.130434 BFGS: 258 15:38:55 -283.983097 0.107873 BFGS: 259 15:38:56 -283.984939 0.150310 BFGS: 260 15:38:56 -283.980833 0.169100 BFGS: 261 15:38:56 -283.995504 0.180456 BFGS: 262 15:38:57 -283.998945 0.223817 BFGS: 263 15:38:57 -284.000873 0.229729 BFGS: 264 15:38:58 -284.004293 0.254728 BFGS: 265 15:38:58 -284.005921 0.259413 BFGS: 266 15:38:59 -284.007553 0.266018 BFGS: 267 15:38:59 -284.008279 0.287696 BFGS: 268 15:39:00 -284.006845 0.288836 BFGS: 269 15:39:00 -284.008164 0.298243 BFGS: 270 15:39:01 -284.009886 0.292178 BFGS: 271 15:39:01 -284.012703 0.296121 BFGS: 272 15:39:01 -284.013933 0.293892 BFGS: 273 15:39:02 -284.014505 0.297034 BFGS: 274 15:39:02 -284.015640 0.295933 BFGS: 275 15:39:03 -284.016813 0.298902 BFGS: 276 15:39:03 -284.018463 0.290468 BFGS: 277 15:39:03 -284.019553 0.300507 BFGS: 278 15:39:04 -284.024265 0.287280 BFGS: 279 15:39:04 -284.021416 0.292961 BFGS: 280 15:39:05 -284.022309 0.289021 BFGS: 281 15:39:05 -284.025860 0.281317 BFGS: 282 15:39:06 -284.026685 0.287827 BFGS: 283 15:39:06 -284.027594 0.266937 BFGS: 284 15:39:07 -284.043868 0.301258 BFGS: 285 15:39:07 -284.044724 0.177748 BFGS: 286 15:39:07 -284.045703 0.185255 BFGS: 287 15:39:08 -284.052050 0.123853 BFGS: 288 15:39:08 -284.046213 0.135907 BFGS: 289 15:39:09 -284.047012 0.122474 BFGS: 290 15:39:09 -284.044894 0.252223 BFGS: 291 15:39:09 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-284.069018 0.043501 BFGS: 9898 16:30:35 -284.074438 0.044452 BFGS: 9899 16:30:35 -284.073792 0.043355 BFGS: 9900 16:30:35 -284.068958 0.043724 BFGS: 9901 16:30:35 -284.069018 0.043501 BFGS: 9902 16:30:36 -284.074438 0.044452 BFGS: 9903 16:30:36 -284.073792 0.043355 BFGS: 9904 16:30:36 -284.068958 0.043724 BFGS: 9905 16:30:36 -284.069018 0.043501 BFGS: 9906 16:30:36 -284.074438 0.044451 BFGS: 9907 16:30:36 -284.073792 0.043355 BFGS: 9908 16:30:36 -284.068958 0.043724 BFGS: 9909 16:30:36 -284.069018 0.043501 BFGS: 9910 16:30:36 -284.074438 0.044451 BFGS: 9911 16:30:36 -284.073792 0.043355 BFGS: 9912 16:30:37 -284.068958 0.043724 BFGS: 9913 16:30:37 -284.069018 0.043501 BFGS: 9914 16:30:37 -284.074438 0.044451 BFGS: 9915 16:30:37 -284.073792 0.043355 BFGS: 9916 16:30:37 -284.068958 0.043724 BFGS: 9917 16:30:37 -284.069018 0.043500 BFGS: 9918 16:30:37 -284.074438 0.044451 BFGS: 9919 16:30:37 -284.073792 0.043354 BFGS: 9920 16:30:37 -284.068958 0.043724 BFGS: 9921 16:30:37 -284.069018 0.043500 BFGS: 9922 16:30:38 -284.074438 0.044451 BFGS: 9923 16:30:38 -284.073792 0.043354 BFGS: 9924 16:30:38 -284.068958 0.043724 BFGS: 9925 16:30:38 -284.069018 0.043500 BFGS: 9926 16:30:38 -284.074438 0.044450 BFGS: 9927 16:30:38 -284.073792 0.043354 BFGS: 9928 16:30:38 -284.068958 0.043724 BFGS: 9929 16:30:38 -284.069018 0.043500 BFGS: 9930 16:30:38 -284.074438 0.044450 BFGS: 9931 16:30:39 -284.073792 0.043354 BFGS: 9932 16:30:39 -284.068958 0.043724 BFGS: 9933 16:30:39 -284.069018 0.043500 BFGS: 9934 16:30:39 -284.074438 0.044450 BFGS: 9935 16:30:39 -284.073792 0.043353 BFGS: 9936 16:30:39 -284.068958 0.043724 BFGS: 9937 16:30:39 -284.069018 0.043499 BFGS: 9938 16:30:40 -284.074438 0.044450 BFGS: 9939 16:30:40 -284.073792 0.043353 BFGS: 9940 16:30:40 -284.068958 0.043724 BFGS: 9941 16:30:40 -284.069018 0.043499 BFGS: 9942 16:30:40 -284.074438 0.044450 BFGS: 9943 16:30:40 -284.073792 0.043353 BFGS: 9944 16:30:41 -284.068958 0.043723 BFGS: 9945 16:30:41 -284.069018 0.043499 BFGS: 9946 16:30:41 -284.074438 0.044449 BFGS: 9947 16:30:41 -284.073792 0.043353 BFGS: 9948 16:30:42 -284.068958 0.043723 BFGS: 9949 16:30:42 -284.069018 0.043499 BFGS: 9950 16:30:42 -284.074438 0.044449 BFGS: 9951 16:30:42 -284.073792 0.043352 BFGS: 9952 16:30:42 -284.068958 0.043723 BFGS: 9953 16:30:43 -284.069018 0.043499 BFGS: 9954 16:30:43 -284.074438 0.044449 BFGS: 9955 16:30:43 -284.073792 0.043352 BFGS: 9956 16:30:43 -284.068958 0.043723 BFGS: 9957 16:30:43 -284.069018 0.043499 BFGS: 9958 16:30:43 -284.074438 0.044449 BFGS: 9959 16:30:43 -284.073792 0.043352 BFGS: 9960 16:30:43 -284.068958 0.043723 BFGS: 9961 16:30:44 -284.069018 0.043498 BFGS: 9962 16:30:44 -284.074439 0.044449 BFGS: 9963 16:30:44 -284.073792 0.043352 BFGS: 9964 16:30:44 -284.068958 0.043723 BFGS: 9965 16:30:44 -284.069018 0.043498 BFGS: 9966 16:30:44 -284.074439 0.044448 BFGS: 9967 16:30:44 -284.073792 0.043352 BFGS: 9968 16:30:45 -284.068958 0.043723 BFGS: 9969 16:30:45 -284.069018 0.043498 BFGS: 9970 16:30:45 -284.074439 0.044448 BFGS: 9971 16:30:45 -284.073792 0.043351 BFGS: 9972 16:30:45 -284.068958 0.043723 BFGS: 9973 16:30:45 -284.069018 0.043498 BFGS: 9974 16:30:45 -284.074439 0.044448 BFGS: 9975 16:30:45 -284.073792 0.043351 BFGS: 9976 16:30:45 -284.068958 0.043723 BFGS: 9977 16:30:46 -284.069018 0.043498 BFGS: 9978 16:30:46 -284.074439 0.044448 BFGS: 9979 16:30:46 -284.073792 0.043351 BFGS: 9980 16:30:46 -284.068958 0.043723 BFGS: 9981 16:30:46 -284.069018 0.043498 BFGS: 9982 16:30:46 -284.074439 0.044448 BFGS: 9983 16:30:46 -284.073792 0.043351 BFGS: 9984 16:30:46 -284.068958 0.043723 BFGS: 9985 16:30:47 -284.069018 0.043497 BFGS: 9986 16:30:47 -284.074439 0.044447 BFGS: 9987 16:30:47 -284.073792 0.043350 BFGS: 9988 16:30:47 -284.068958 0.043723 BFGS: 9989 16:30:47 -284.069018 0.043497 BFGS: 9990 16:30:47 -284.074439 0.044447 BFGS: 9991 16:30:47 -284.073792 0.043350 BFGS: 9992 16:30:47 -284.068958 0.043722 BFGS: 9993 16:30:48 -284.069018 0.043497 BFGS: 9994 16:30:48 -284.074439 0.044447 BFGS: 9995 16:30:48 -284.073792 0.043350 BFGS: 9996 16:30:48 -284.068959 0.043722 BFGS: 9997 16:30:48 -284.069018 0.043497 BFGS: 9998 16:30:49 -284.074439 0.044447 BFGS: 9999 16:30:49 -284.073792 0.043350 BFGS: 10000 16:30:49 -284.068959 0.043722 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04125240839730857 eV/Angstrom Maximum stress component: 0.00037982697560268554 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.06253761e-01 9.06196768e-01 3.27752731e-01] [8.93746239e-01 9.38032316e-02 3.27752731e-01] [9.38032316e-02 1.06253761e-01 8.27752731e-01] [9.06196768e-01 8.93746239e-01 8.27752731e-01] [9.10351168e-01 6.15294541e-01 1.62380785e-01] [8.96488316e-02 3.84705459e-01 1.62380785e-01] [3.84705459e-01 9.10351168e-01 6.62380785e-01] [6.15294541e-01 8.96488316e-02 6.62380785e-01] [9.12020830e-01 3.84212416e-01 3.12614024e-01] [8.79791703e-02 6.15787584e-01 3.12614024e-01] [6.15787584e-01 9.12020830e-01 8.12614024e-01] [3.84212416e-01 8.79791703e-02 8.12614024e-01] [4.03376167e-01 6.07227843e-01 1.90229322e-01] [5.96623833e-01 3.92772157e-01 1.90229322e-01] [3.92772157e-01 4.03376167e-01 6.90229322e-01] [6.07227843e-01 5.96623833e-01 6.90229322e-01] [3.96498659e-01 4.15392885e-01 3.53102177e-01] [6.03501341e-01 5.84607115e-01 3.53102177e-01] [5.84607115e-01 3.96498659e-01 8.53102177e-01] [4.15392885e-01 6.03501341e-01 8.53102177e-01] [4.43707846e-01 1.26931782e-01 3.27219886e-01] [5.56292154e-01 8.73068218e-01 3.27219886e-01] [8.73068218e-01 4.43707846e-01 8.27219886e-01] [1.26931782e-01 5.56292154e-01 8.27219886e-01] [6.30109055e-01 5.56628848e-02 1.67501628e-01] [3.69890945e-01 9.44337115e-01 1.67501628e-01] [9.44337115e-01 6.30109055e-01 6.67501628e-01] [5.56628848e-02 3.69890945e-01 6.67501628e-01] [7.79973068e-02 8.79803794e-02 1.78942453e-01] [9.22002693e-01 9.12019621e-01 1.78942453e-01] [9.12019621e-01 7.79973068e-02 6.78942453e-01] [8.79803794e-02 9.22002693e-01 6.78942453e-01] [0.00000000e+00 0.00000000e+00 2.37129200e-01] [0.00000000e+00 0.00000000e+00 7.37129200e-01] [5.00000000e-01 5.00000000e-01 2.64874869e-01] [5.00000000e-01 5.00000000e-01 7.64874869e-01] [0.00000000e+00 5.00000000e-01 2.36865561e-01] [5.00000000e-01 0.00000000e+00 7.36865561e-01] [0.00000000e+00 5.00000000e-01 7.42716500e-01] [5.00000000e-01 2.09158141e-34 2.42716500e-01] [2.52812156e-01 2.30517189e-01 5.13655298e-01] [7.47187844e-01 7.69482811e-01 5.13655298e-01] [7.69482811e-01 2.52812156e-01 1.36552985e-02] [2.30517189e-01 7.47187844e-01 1.36552985e-02] [2.69775202e-01 2.34608259e-01 1.39781747e-02] [7.30224798e-01 7.65391741e-01 1.39781747e-02] [7.65391741e-01 2.69775202e-01 5.13978175e-01] [2.34608259e-01 7.30224798e-01 5.13978175e-01] [1.23169958e-01 2.10680469e-01 4.38978408e-01] [8.76830042e-01 7.89319531e-01 4.38978408e-01] [7.89319531e-01 1.23169958e-01 9.38978408e-01] [2.10680469e-01 8.76830042e-01 9.38978408e-01] [4.32192239e-01 2.56410641e-01 4.51238604e-01] [5.67807761e-01 7.43589359e-01 4.51238604e-01] [7.43589359e-01 4.32192239e-01 9.51238604e-01] [2.56410641e-01 5.67807761e-01 9.51238604e-01] [2.38103148e-01 2.71148112e-01 6.63151451e-01] [7.61896852e-01 7.28851888e-01 6.63151451e-01] [7.28851888e-01 2.38103148e-01 1.63151451e-01] [2.71148112e-01 7.61896852e-01 1.63151451e-01] [1.06915295e-01 2.19988437e-01 9.54772808e-01] [8.93084705e-01 7.80011563e-01 9.54772808e-01] [7.80011563e-01 1.06915295e-01 4.54772808e-01] [2.19988437e-01 8.93084705e-01 4.54772808e-01] [4.18305320e-01 1.73569935e-01 9.57328901e-01] [5.81694680e-01 8.26430065e-01 9.57328901e-01] [8.26430065e-01 4.18305320e-01 4.57328901e-01] [1.73569935e-01 5.81694680e-01 4.57328901e-01] [2.78321240e-01 3.11947167e-01 1.40360321e-01] [7.21678760e-01 6.88052833e-01 1.40360321e-01] [6.88052833e-01 2.78321240e-01 6.40360321e-01] [3.11947167e-01 7.21678760e-01 6.40360321e-01]] cellpar = Cell([[7.3664068309989235, -1.5610790658341843e-17, -4.571251044115988e-32], [1.5610790658341917e-17, 7.3664068309989235, -1.3610884314979002e-17], [5.765239503357215e-32, -1.7143529976408873e-17, 9.299832973702461]]) forces = [[ 1.53617639e-02 -1.05679238e-04 1.90399242e-02] [-1.53617639e-02 1.05679238e-04 1.90399242e-02] [ 1.05679238e-04 1.53617639e-02 1.90399242e-02] [-1.05679238e-04 -1.53617639e-02 1.90399242e-02] [-8.75091626e-04 8.16206407e-03 -3.95490279e-03] [ 8.75091626e-04 -8.16206407e-03 -3.95490279e-03] [-8.16206407e-03 -8.75091626e-04 -3.95490279e-03] [ 8.16206407e-03 8.75091626e-04 -3.95490279e-03] [ 1.60746148e-04 2.22504670e-03 -4.86352698e-04] [-1.60746148e-04 -2.22504670e-03 -4.86352698e-04] [-2.22504670e-03 1.60746148e-04 -4.86352698e-04] [ 2.22504670e-03 -1.60746148e-04 -4.86352698e-04] [ 5.41713872e-04 1.33056832e-02 3.98582579e-03] [-5.41713872e-04 -1.33056832e-02 3.98582579e-03] [-1.33056832e-02 5.41713872e-04 3.98582579e-03] [ 1.33056832e-02 -5.41713872e-04 3.98582579e-03] [ 1.79323609e-03 6.73125371e-04 -3.28438349e-03] [-1.79323609e-03 -6.73125371e-04 -3.28438349e-03] [-6.73125371e-04 1.79323609e-03 -3.28438349e-03] [ 6.73125371e-04 -1.79323609e-03 -3.28438349e-03] [-1.30898285e-02 9.73598446e-03 1.02507257e-02] [ 1.30898285e-02 -9.73598446e-03 1.02507257e-02] [-9.73598446e-03 -1.30898285e-02 1.02507257e-02] [ 9.73598446e-03 1.30898285e-02 1.02507257e-02] [-1.51861426e-03 -2.58020428e-03 -5.55429544e-04] [ 1.51861426e-03 2.58020428e-03 -5.55429544e-04] [ 2.58020428e-03 -1.51861426e-03 -5.55429544e-04] [-2.58020428e-03 1.51861426e-03 -5.55429544e-04] [ 1.04180810e-03 1.39682021e-03 -5.23876179e-04] [-1.04180810e-03 -1.39682021e-03 -5.23876179e-04] [-1.39682021e-03 1.04180810e-03 -5.23876179e-04] [ 1.39682021e-03 -1.04180810e-03 -5.23876179e-04] [ 2.38021442e-26 1.21103539e-21 -6.56949118e-04] [-1.19010721e-26 1.21098779e-21 -6.56949118e-04] [-1.19010722e-26 1.64826785e-20 -8.94134155e-03] [ 2.38021441e-26 1.64827023e-20 -8.94134155e-03] [-1.78516081e-26 -1.30387418e-20 7.07311277e-03] [ 4.38483027e-35 -1.30387418e-20 7.07311277e-03] [-2.38021443e-26 3.68805491e-20 -2.00065533e-02] [-1.19010722e-26 3.68805491e-20 -2.00065533e-02] [-3.72837483e-02 -1.99766604e-02 -4.83809379e-03] [ 3.72837483e-02 1.99766604e-02 -4.83809379e-03] [ 1.99766604e-02 -3.72837483e-02 -4.83809379e-03] [-1.99766604e-02 3.72837483e-02 -4.83809379e-03] [-2.06150661e-02 -4.69606606e-03 -1.11933573e-02] [ 2.06150661e-02 4.69606606e-03 -1.11933573e-02] [ 4.69606606e-03 -2.06150661e-02 -1.11933573e-02] [-4.69606606e-03 2.06150661e-02 -1.11933573e-02] [ 4.12524084e-02 2.50489701e-02 4.81804489e-03] [-4.12524084e-02 -2.50489701e-02 4.81804489e-03] [-2.50489701e-02 4.12524084e-02 4.81804489e-03] [ 2.50489701e-02 -4.12524084e-02 4.81804489e-03] [-1.40236464e-03 3.24117247e-03 5.75940834e-03] [ 1.40236464e-03 -3.24117247e-03 5.75940834e-03] [-3.24117247e-03 -1.40236464e-03 5.75940834e-03] [ 3.24117247e-03 1.40236464e-03 5.75940834e-03] [ 2.43908203e-02 -2.04608781e-04 -2.39471527e-03] [-2.43908203e-02 2.04608781e-04 -2.39471527e-03] [ 2.04608781e-04 2.43908203e-02 -2.39471527e-03] [-2.04608781e-04 -2.43908203e-02 -2.39471527e-03] [ 9.72851104e-03 -2.38311121e-02 -2.16501486e-02] [-9.72851104e-03 2.38311121e-02 -2.16501486e-02] [ 2.38311121e-02 9.72851104e-03 -2.16501486e-02] [-2.38311121e-02 -9.72851104e-03 -2.16501486e-02] [-1.70338662e-03 -6.84569020e-03 6.40084437e-04] [ 1.70338662e-03 6.84569020e-03 6.40084437e-04] [ 6.84569020e-03 -1.70338662e-03 6.40084437e-04] [-6.84569020e-03 1.70338662e-03 6.40084437e-04] [ 2.99708259e-03 2.00275514e-02 1.56531120e-02] [-2.99708259e-03 -2.00275514e-02 1.56531120e-02] [-2.00275514e-02 2.99708259e-03 1.56531120e-02] [ 2.00275514e-02 -2.99708259e-03 1.56531120e-02]] stress = [ 1.35931720e-04 1.35931720e-04 3.79826976e-04 -7.45454343e-20 -2.94787539e-30 -2.88370633e-38] energy per atom = -3.893119446629364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0