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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 07:06:06 -248.878292 2.730474 BFGS: 1 07:06:07 -249.531317 2.134021 BFGS: 2 07:06:07 -250.355431 1.605542 BFGS: 3 07:06:08 -251.972791 3.561447 BFGS: 4 07:06:08 -252.585521 13.457793 BFGS: 5 07:06:09 -254.291548 13.308376 BFGS: 6 07:06:10 -256.490864 13.560923 BFGS: 7 07:06:10 -257.879507 14.103825 BFGS: 8 07:06:11 -260.009242 13.878359 BFGS: 9 07:06:11 -261.101521 13.854932 BFGS: 10 07:06:12 -263.854408 12.663323 BFGS: 11 07:06:12 -265.915481 12.270430 BFGS: 12 07:06:14 -267.022740 12.203638 BFGS: 13 07:06:15 -268.252123 11.861878 BFGS: 14 07:06:15 -269.545076 12.013383 BFGS: 15 07:06:17 -270.499443 11.661803 BFGS: 16 07:06:17 -271.604863 14.371046 BFGS: 17 07:06:18 -272.149208 4.374699 BFGS: 18 07:06:19 -273.216944 3.376935 BFGS: 19 07:06:20 -273.524321 5.542787 BFGS: 20 07:06:21 -274.180061 3.116285 BFGS: 21 07:06:22 -274.812183 4.993526 BFGS: 22 07:06:22 -275.439334 4.224554 BFGS: 23 07:06:23 -276.036529 10.867076 BFGS: 24 07:06:24 -276.390485 3.791109 BFGS: 25 07:06:25 -276.959085 4.303764 BFGS: 26 07:06:26 -277.103831 5.014048 BFGS: 27 07:06:26 -277.393820 1.471863 BFGS: 28 07:06:27 -277.530620 1.808158 BFGS: 29 07:06:28 -277.655352 1.618403 BFGS: 30 07:06:29 -277.768025 1.336702 BFGS: 31 07:06:29 -277.872666 1.080735 BFGS: 32 07:06:30 -277.977384 1.061917 BFGS: 33 07:06:31 -278.076157 1.076781 BFGS: 34 07:06:31 -278.176760 1.040762 BFGS: 35 07:06:32 -278.270354 0.990140 BFGS: 36 07:06:33 -278.361789 1.082177 BFGS: 37 07:06:34 -278.450208 1.280350 BFGS: 38 07:06:35 -278.539103 1.447083 BFGS: 39 07:06:36 -278.624069 1.607596 BFGS: 40 07:06:37 -278.705646 1.735206 BFGS: 41 07:06:38 -278.780610 1.864361 BFGS: 42 07:06:38 -278.858957 1.946527 BFGS: 43 07:06:39 -278.934272 2.045638 BFGS: 44 07:06:40 -279.010694 2.116627 BFGS: 45 07:06:41 -279.082018 2.189776 BFGS: 46 07:06:42 -279.152590 2.242283 BFGS: 47 07:06:43 -279.223097 2.290666 BFGS: 48 07:06:44 -279.297846 2.332672 BFGS: 49 07:06:45 -279.362638 2.369048 BFGS: 50 07:06:46 -279.425835 2.391909 BFGS: 51 07:06:47 -279.487722 2.405980 BFGS: 52 07:06:47 -279.548144 2.416861 BFGS: 53 07:06:48 -279.607440 2.417264 BFGS: 54 07:06:49 -279.667399 2.414296 BFGS: 55 07:06:50 -279.724366 2.409590 BFGS: 56 07:06:51 -279.779968 2.397622 BFGS: 57 07:06:52 -279.835129 2.381541 BFGS: 58 07:06:54 -279.888673 2.365491 BFGS: 59 07:06:55 -279.941432 2.343590 BFGS: 60 07:06:55 -280.001709 2.312470 BFGS: 61 07:06:56 -280.054558 2.281965 BFGS: 62 07:06:57 -280.110749 2.140125 BFGS: 63 07:06:58 -280.159022 2.116597 BFGS: 64 07:06:58 -280.212312 2.043326 BFGS: 65 07:06:59 -280.264550 2.004048 BFGS: 66 07:07:01 -280.316672 1.949195 BFGS: 67 07:07:02 -280.365787 1.895054 BFGS: 68 07:07:04 -280.410770 1.830693 BFGS: 69 07:07:05 -280.456604 1.796375 BFGS: 70 07:07:06 -280.500381 1.753845 BFGS: 71 07:07:08 -280.550208 1.723884 BFGS: 72 07:07:10 -280.593254 1.683400 BFGS: 73 07:07:11 -280.637045 1.653790 BFGS: 74 07:07:11 -280.690408 1.607158 BFGS: 75 07:07:12 -280.734060 1.571764 BFGS: 76 07:07:13 -280.775422 1.530817 BFGS: 77 07:07:14 -280.830054 1.498664 BFGS: 78 07:07:15 -280.879921 1.431398 BFGS: 79 07:07:17 -280.924160 1.393559 BFGS: 80 07:07:18 -280.958929 1.331004 BFGS: 81 07:07:19 -280.999433 1.294298 BFGS: 82 07:07:20 -281.039416 1.239497 BFGS: 83 07:07:22 -281.080320 1.223179 BFGS: 84 07:07:23 -281.119580 1.178519 BFGS: 85 07:07:24 -281.160535 1.157365 BFGS: 86 07:07:25 -281.199176 1.125536 BFGS: 87 07:07:26 -281.242530 1.101721 BFGS: 88 07:07:27 -281.281473 1.075789 BFGS: 89 07:07:29 -281.328572 1.055482 BFGS: 90 07:07:30 -281.368832 1.030707 BFGS: 91 07:07:31 -281.407994 1.010297 BFGS: 92 07:07:32 -281.447781 0.991280 BFGS: 93 07:07:34 -281.484545 0.969517 BFGS: 94 07:07:35 -281.527918 0.955680 BFGS: 95 07:07:37 -281.564112 0.935678 BFGS: 96 07:07:37 -281.600105 0.922040 BFGS: 97 07:07:39 -281.643804 0.904651 BFGS: 98 07:07:39 -281.679427 0.887294 BFGS: 99 07:07:40 -281.717119 0.878697 BFGS: 100 07:07:41 -281.752005 0.863515 BFGS: 101 07:07:42 -281.789161 0.852332 BFGS: 102 07:07:43 -281.826061 0.842316 BFGS: 103 07:07:45 -281.869020 0.829461 BFGS: 104 07:07:46 -281.905557 0.819701 BFGS: 105 07:07:46 -281.939613 0.808765 BFGS: 106 07:07:47 -281.974434 0.807289 BFGS: 107 07:07:48 -282.007584 0.792008 BFGS: 108 07:07:49 -282.044269 0.793437 BFGS: 109 07:07:50 -282.085724 0.776927 BFGS: 110 07:07:51 -282.117811 0.775092 BFGS: 111 07:07:53 -282.154010 0.763894 BFGS: 112 07:07:54 -282.196334 0.680116 BFGS: 113 07:07:55 -282.223001 0.715922 BFGS: 114 07:07:56 -282.254337 0.672947 BFGS: 115 07:07:57 -282.283021 0.695767 BFGS: 116 07:07:58 -282.315333 0.664932 BFGS: 117 07:07:59 -282.346950 0.680781 BFGS: 118 07:08:00 -282.376257 0.653370 BFGS: 119 07:08:01 -282.405365 0.666094 BFGS: 120 07:08:02 -282.440415 0.645605 BFGS: 121 07:08:03 -282.469981 0.652067 BFGS: 122 07:08:05 -282.499242 0.633759 BFGS: 123 07:08:06 -282.524547 0.641532 BFGS: 124 07:08:07 -282.558532 0.625750 BFGS: 125 07:08:09 -282.587715 0.625858 BFGS: 126 07:08:09 -282.618020 0.616679 BFGS: 127 07:08:10 -282.650947 0.613393 BFGS: 128 07:08:11 -282.679334 0.611835 BFGS: 129 07:08:12 -282.709627 0.619139 BFGS: 130 07:08:12 -282.737659 0.624935 BFGS: 131 07:08:13 -282.778148 0.631787 BFGS: 132 07:08:14 -282.812800 0.637118 BFGS: 133 07:08:15 -282.851595 0.648212 BFGS: 134 07:08:17 -282.875435 0.651281 BFGS: 135 07:08:19 -282.901203 0.655885 BFGS: 136 07:08:20 -282.924187 0.659459 BFGS: 137 07:08:21 -282.951487 0.663026 BFGS: 138 07:08:22 -282.981253 0.667692 BFGS: 139 07:08:23 -283.007448 0.671115 BFGS: 140 07:08:25 -283.036368 0.673288 BFGS: 141 07:08:26 -283.065217 0.674414 BFGS: 142 07:08:27 -283.090393 0.675474 BFGS: 143 07:08:28 -283.118834 0.675243 BFGS: 144 07:08:29 -283.138556 0.674759 BFGS: 145 07:08:30 -283.163320 0.676051 BFGS: 146 07:08:30 -283.191337 0.678062 BFGS: 147 07:08:31 -283.226244 0.725804 BFGS: 148 07:08:32 -283.255579 0.702410 BFGS: 149 07:08:33 -283.284626 0.692497 BFGS: 150 07:08:34 -283.316771 0.688948 BFGS: 151 07:08:35 -283.343459 0.681203 BFGS: 152 07:08:37 -283.380680 0.672408 BFGS: 153 07:08:38 -283.407960 0.663149 BFGS: 154 07:08:39 -283.437876 0.644517 BFGS: 155 07:08:40 -283.461522 0.630585 BFGS: 156 07:08:41 -283.485853 0.610279 BFGS: 157 07:08:43 -283.516714 0.577715 BFGS: 158 07:08:44 -283.539745 0.556528 BFGS: 159 07:08:45 -283.564120 0.533616 BFGS: 160 07:08:46 -283.577245 0.701318 BFGS: 161 07:08:48 -283.613811 0.884702 BFGS: 162 07:08:49 -283.665404 0.870166 BFGS: 163 07:08:50 -283.704750 0.689930 BFGS: 164 07:08:51 -283.726547 0.464751 BFGS: 165 07:08:52 -283.749058 0.656428 BFGS: 166 07:08:54 -283.757015 0.587605 BFGS: 167 07:08:55 -283.776836 0.748494 BFGS: 168 07:08:56 -283.800706 0.754846 BFGS: 169 07:08:57 -283.811613 1.098049 BFGS: 170 07:08:58 -283.821922 0.984811 BFGS: 171 07:08:59 -283.838606 0.832281 BFGS: 172 07:09:00 -283.852422 0.674651 BFGS: 173 07:09:01 -283.858524 0.359684 BFGS: 174 07:09:02 -283.861495 0.333767 BFGS: 175 07:09:03 -283.865760 0.351707 BFGS: 176 07:09:03 -283.866619 0.389373 BFGS: 177 07:09:04 -283.869681 0.365932 BFGS: 178 07:09:04 -283.866224 0.641836 BFGS: 179 07:09:05 -283.869647 0.418839 BFGS: 180 07:09:06 -283.873255 0.466294 BFGS: 181 07:09:07 -283.880371 0.533007 BFGS: 182 07:09:08 -283.884696 0.414357 BFGS: 183 07:09:09 -283.886084 0.254666 BFGS: 184 07:09:10 -283.890205 0.207582 BFGS: 185 07:09:11 -283.893077 0.279923 BFGS: 186 07:09:12 -283.893382 0.293121 BFGS: 187 07:09:13 -283.894870 0.311206 BFGS: 188 07:09:14 -283.896586 0.349822 BFGS: 189 07:09:14 -283.898310 0.374630 BFGS: 190 07:09:15 -283.900276 0.371502 BFGS: 191 07:09:16 -283.900717 0.390325 BFGS: 192 07:09:17 -283.900969 0.546757 BFGS: 193 07:09:18 -283.901233 0.289099 BFGS: 194 07:09:19 -283.902430 0.384623 BFGS: 195 07:09:20 -283.907618 0.471209 BFGS: 196 07:09:21 -283.907692 0.428192 BFGS: 197 07:09:23 -283.911068 0.308078 BFGS: 198 07:09:24 -283.911365 0.252010 BFGS: 199 07:09:24 -283.913128 0.262924 BFGS: 200 07:09:25 -283.921325 0.474792 BFGS: 201 07:09:27 -283.919095 0.182199 BFGS: 202 07:09:29 -283.918573 0.186557 BFGS: 203 07:09:31 -283.919405 0.207882 BFGS: 204 07:09:32 -283.923535 0.263603 BFGS: 205 07:09:33 -283.925847 0.309675 BFGS: 206 07:09:34 -283.926472 0.316968 BFGS: 207 07:09:36 -283.927159 0.305702 BFGS: 208 07:09:37 -283.931564 0.235678 BFGS: 209 07:09:38 -283.936957 0.209258 BFGS: 210 07:09:39 -283.937840 0.207779 BFGS: 211 07:09:40 -283.931160 0.158246 BFGS: 212 07:09:41 -283.933429 0.203341 BFGS: 213 07:09:43 -283.940449 0.209816 BFGS: 214 07:09:44 -283.937323 0.171761 BFGS: 215 07:09:45 -283.938211 0.167102 BFGS: 216 07:09:45 -283.941172 0.153556 BFGS: 217 07:09:46 -283.936474 0.130312 BFGS: 218 07:09:48 -283.938970 0.153019 BFGS: 219 07:09:49 -283.941708 0.219733 BFGS: 220 07:09:49 -283.942692 0.234548 BFGS: 221 07:09:50 -283.949940 0.181328 BFGS: 222 07:09:51 -283.959566 0.158533 BFGS: 223 07:09:52 -283.959374 0.112266 BFGS: 224 07:09:52 -283.959932 0.112083 BFGS: 225 07:09:54 -283.962502 0.152324 BFGS: 226 07:09:54 -283.963699 0.145439 BFGS: 227 07:09:55 -283.958458 0.121996 BFGS: 228 07:09:56 -283.961950 0.177095 BFGS: 229 07:09:57 -283.964296 0.127716 BFGS: 230 07:09:58 -283.964825 0.149072 BFGS: 231 07:09:59 -283.958644 0.140330 BFGS: 232 07:10:00 -283.957047 0.205531 BFGS: 233 07:10:01 -283.966662 0.287449 BFGS: 234 07:10:02 -283.960695 0.305093 BFGS: 235 07:10:03 -283.959266 0.243746 BFGS: 236 07:10:04 -283.960109 0.181368 BFGS: 237 07:10:05 -283.962119 0.172722 BFGS: 238 07:10:07 -283.958488 0.134619 BFGS: 239 07:10:08 -283.961289 0.148998 BFGS: 240 07:10:09 -283.963160 0.148952 BFGS: 241 07:10:10 -283.968680 0.136479 BFGS: 242 07:10:11 -283.962671 0.119228 BFGS: 243 07:10:12 -283.962809 0.135511 BFGS: 244 07:10:14 -283.956079 0.142377 BFGS: 245 07:10:15 -283.960704 0.152957 BFGS: 246 07:10:17 -283.961322 0.205178 BFGS: 247 07:10:18 -283.962068 0.212277 BFGS: 248 07:10:19 -283.965293 0.224592 BFGS: 249 07:10:20 -283.972870 0.202167 BFGS: 250 07:10:21 -283.968154 0.166305 BFGS: 251 07:10:22 -283.975933 0.098198 BFGS: 252 07:10:23 -283.970621 0.090826 BFGS: 253 07:10:24 -283.971419 0.095313 BFGS: 254 07:10:25 -283.972345 0.096089 BFGS: 255 07:10:26 -283.973443 0.102261 BFGS: 256 07:10:26 -283.974383 0.110789 BFGS: 257 07:10:27 -283.977368 0.110214 BFGS: 258 07:10:28 -283.979000 0.123402 BFGS: 259 07:10:29 -283.978496 0.126661 BFGS: 260 07:10:30 -283.985718 0.125131 BFGS: 261 07:10:31 -283.995213 0.127342 BFGS: 262 07:10:31 -283.996840 0.151354 BFGS: 263 07:10:32 -283.998491 0.153049 BFGS: 264 07:10:33 -284.001575 0.169800 BFGS: 265 07:10:34 -284.003309 0.178437 BFGS: 266 07:10:34 -284.004435 0.191848 BFGS: 267 07:10:35 -284.005433 0.203774 BFGS: 268 07:10:37 -284.006247 0.231774 BFGS: 269 07:10:37 -284.007821 0.224606 BFGS: 270 07:10:38 -284.011079 0.243539 BFGS: 271 07:10:39 -284.012610 0.250860 BFGS: 272 07:10:40 -284.014018 0.258798 BFGS: 273 07:10:41 -284.015636 0.270569 BFGS: 274 07:10:42 -284.016982 0.275509 BFGS: 275 07:10:43 -284.018368 0.287424 BFGS: 276 07:10:44 -284.019633 0.290024 BFGS: 277 07:10:45 -284.018659 0.306979 BFGS: 278 07:10:46 -284.019576 0.316972 BFGS: 279 07:10:46 -284.020706 0.308513 BFGS: 280 07:10:47 -284.018532 0.308692 BFGS: 281 07:10:48 -284.025979 0.320106 BFGS: 282 07:10:48 -284.026983 0.323231 BFGS: 283 07:10:48 -284.032510 0.300416 BFGS: 284 07:10:49 -284.043524 0.300459 BFGS: 285 07:10:50 -284.044601 0.240378 BFGS: 286 07:10:50 -284.045861 0.239378 BFGS: 287 07:10:51 -284.046972 0.197999 BFGS: 288 07:10:51 -284.046096 0.209810 BFGS: 289 07:10:52 -284.055397 0.197973 BFGS: 290 07:10:52 -284.054887 0.070674 BFGS: 291 07:10:53 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0.041770 BFGS: 9922 09:19:09 -284.073916 0.040749 BFGS: 9923 09:19:09 -284.069078 0.041154 BFGS: 9924 09:19:09 -284.069145 0.040916 BFGS: 9925 09:19:10 -284.074530 0.041770 BFGS: 9926 09:19:11 -284.073916 0.040749 BFGS: 9927 09:19:11 -284.069078 0.041154 BFGS: 9928 09:19:12 -284.069145 0.040916 BFGS: 9929 09:19:12 -284.074530 0.041770 BFGS: 9930 09:19:12 -284.073916 0.040748 BFGS: 9931 09:19:12 -284.069078 0.041154 BFGS: 9932 09:19:13 -284.069145 0.040916 BFGS: 9933 09:19:13 -284.074530 0.041769 BFGS: 9934 09:19:14 -284.073916 0.040748 BFGS: 9935 09:19:14 -284.069078 0.041154 BFGS: 9936 09:19:14 -284.069145 0.040916 BFGS: 9937 09:19:15 -284.074530 0.041769 BFGS: 9938 09:19:16 -284.073916 0.040748 BFGS: 9939 09:19:16 -284.069078 0.041154 BFGS: 9940 09:19:17 -284.069145 0.040916 BFGS: 9941 09:19:17 -284.074530 0.041769 BFGS: 9942 09:19:18 -284.073916 0.040748 BFGS: 9943 09:19:18 -284.069078 0.041154 BFGS: 9944 09:19:19 -284.069145 0.040916 BFGS: 9945 09:19:19 -284.074530 0.041769 BFGS: 9946 09:19:20 -284.073916 0.040748 BFGS: 9947 09:19:21 -284.069078 0.041154 BFGS: 9948 09:19:21 -284.069145 0.040915 BFGS: 9949 09:19:21 -284.074530 0.041769 BFGS: 9950 09:19:22 -284.073916 0.040748 BFGS: 9951 09:19:23 -284.069078 0.041154 BFGS: 9952 09:19:23 -284.069145 0.040915 BFGS: 9953 09:19:23 -284.074530 0.041769 BFGS: 9954 09:19:24 -284.073916 0.040748 BFGS: 9955 09:19:25 -284.069078 0.041154 BFGS: 9956 09:19:25 -284.069145 0.040915 BFGS: 9957 09:19:26 -284.074530 0.041769 BFGS: 9958 09:19:27 -284.073916 0.040747 BFGS: 9959 09:19:27 -284.069078 0.041154 BFGS: 9960 09:19:28 -284.069145 0.040915 BFGS: 9961 09:19:28 -284.074530 0.041769 BFGS: 9962 09:19:29 -284.073916 0.040747 BFGS: 9963 09:19:30 -284.069078 0.041154 BFGS: 9964 09:19:30 -284.069145 0.040915 BFGS: 9965 09:19:31 -284.074530 0.041769 BFGS: 9966 09:19:31 -284.073916 0.040747 BFGS: 9967 09:19:32 -284.069078 0.041153 BFGS: 9968 09:19:32 -284.069145 0.040915 BFGS: 9969 09:19:33 -284.074530 0.041768 BFGS: 9970 09:19:33 -284.073916 0.040747 BFGS: 9971 09:19:34 -284.069078 0.041153 BFGS: 9972 09:19:34 -284.069145 0.040915 BFGS: 9973 09:19:35 -284.074530 0.041768 BFGS: 9974 09:19:35 -284.073916 0.040747 BFGS: 9975 09:19:35 -284.069078 0.041153 BFGS: 9976 09:19:36 -284.069145 0.040915 BFGS: 9977 09:19:37 -284.074530 0.041768 BFGS: 9978 09:19:37 -284.073916 0.040747 BFGS: 9979 09:19:37 -284.069078 0.041153 BFGS: 9980 09:19:38 -284.069145 0.040914 BFGS: 9981 09:19:38 -284.074530 0.041768 BFGS: 9982 09:19:39 -284.073916 0.040746 BFGS: 9983 09:19:39 -284.069078 0.041153 BFGS: 9984 09:19:39 -284.069145 0.040914 BFGS: 9985 09:19:40 -284.074530 0.041768 BFGS: 9986 09:19:41 -284.073916 0.040746 BFGS: 9987 09:19:41 -284.069078 0.041153 BFGS: 9988 09:19:41 -284.069145 0.040914 BFGS: 9989 09:19:42 -284.074530 0.041768 BFGS: 9990 09:19:42 -284.073916 0.040746 BFGS: 9991 09:19:43 -284.069078 0.041153 BFGS: 9992 09:19:44 -284.069145 0.040914 BFGS: 9993 09:19:44 -284.074530 0.041768 BFGS: 9994 09:19:45 -284.073916 0.040746 BFGS: 9995 09:19:46 -284.069078 0.041153 BFGS: 9996 09:19:47 -284.069145 0.040914 BFGS: 9997 09:19:47 -284.074530 0.041768 BFGS: 9998 09:19:47 -284.073916 0.040746 BFGS: 9999 09:19:48 -284.069078 0.041153 BFGS: 10000 09:19:48 -284.069145 0.040914 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.038654693896189314 eV/Angstrom Maximum stress component: 0.0003174745951647301 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 = [[1.06289560e-01 9.06177495e-01 3.27762528e-01] [8.93710440e-01 9.38225050e-02 3.27762528e-01] [9.38225050e-02 1.06289560e-01 8.27762528e-01] [9.06177495e-01 8.93710440e-01 8.27762528e-01] [9.10626335e-01 6.15410812e-01 1.62373783e-01] [8.93736646e-02 3.84589188e-01 1.62373783e-01] [3.84589188e-01 9.10626335e-01 6.62373783e-01] [6.15410812e-01 8.93736646e-02 6.62373783e-01] [9.11856503e-01 3.84342085e-01 3.12703235e-01] [8.81434974e-02 6.15657915e-01 3.12703235e-01] [6.15657915e-01 9.11856503e-01 8.12703235e-01] [3.84342085e-01 8.81434974e-02 8.12703235e-01] [4.03385102e-01 6.07262346e-01 1.90170687e-01] [5.96614898e-01 3.92737654e-01 1.90170687e-01] [3.92737654e-01 4.03385102e-01 6.90170687e-01] [6.07262346e-01 5.96614898e-01 6.90170687e-01] [3.96240381e-01 4.15263534e-01 3.52754415e-01] [6.03759619e-01 5.84736466e-01 3.52754415e-01] [5.84736466e-01 3.96240381e-01 8.52754415e-01] [4.15263534e-01 6.03759619e-01 8.52754415e-01] [4.43532318e-01 1.26813087e-01 3.27289956e-01] [5.56467682e-01 8.73186913e-01 3.27289956e-01] [8.73186913e-01 4.43532318e-01 8.27289956e-01] [1.26813087e-01 5.56467682e-01 8.27289956e-01] [6.30082105e-01 5.57744878e-02 1.67570123e-01] [3.69917895e-01 9.44225512e-01 1.67570123e-01] [9.44225512e-01 6.30082105e-01 6.67570123e-01] [5.57744878e-02 3.69917895e-01 6.67570123e-01] [7.80068704e-02 8.79887729e-02 1.79012456e-01] [9.21993130e-01 9.12011227e-01 1.79012456e-01] [9.12011227e-01 7.80068704e-02 6.79012456e-01] [8.79887729e-02 9.21993130e-01 6.79012456e-01] [0.00000000e+00 0.00000000e+00 2.37179873e-01] [0.00000000e+00 5.85683478e-33 7.37179873e-01] [5.00000000e-01 5.00000000e-01 2.64843719e-01] [5.00000000e-01 5.00000000e-01 7.64843719e-01] [0.00000000e+00 5.00000000e-01 2.36960308e-01] [5.00000000e-01 8.24140323e-32 7.36960308e-01] [0.00000000e+00 5.00000000e-01 7.42739517e-01] [5.00000000e-01 2.95979329e-32 2.42739517e-01] [2.52759528e-01 2.30594930e-01 5.13631600e-01] [7.47240472e-01 7.69405070e-01 5.13631600e-01] [7.69405070e-01 2.52759528e-01 1.36316002e-02] [2.30594930e-01 7.47240472e-01 1.36316002e-02] [2.69696798e-01 2.34712318e-01 1.40070772e-02] [7.30303202e-01 7.65287682e-01 1.40070772e-02] [7.65287682e-01 2.69696798e-01 5.14007077e-01] [2.34712318e-01 7.30303202e-01 5.14007077e-01] [1.23045553e-01 2.10861007e-01 4.39018877e-01] [8.76954447e-01 7.89138993e-01 4.39018877e-01] [7.89138993e-01 1.23045553e-01 9.39018877e-01] [2.10861007e-01 8.76954447e-01 9.39018877e-01] [4.32088377e-01 2.56524679e-01 4.51135615e-01] [5.67911623e-01 7.43475321e-01 4.51135615e-01] [7.43475321e-01 4.32088377e-01 9.51135615e-01] [2.56524679e-01 5.67911623e-01 9.51135615e-01] [2.38169778e-01 2.71048991e-01 6.63150012e-01] [7.61830222e-01 7.28951009e-01 6.63150012e-01] [7.28951009e-01 2.38169778e-01 1.63150012e-01] [2.71048991e-01 7.61830222e-01 1.63150012e-01] [1.06862431e-01 2.20053202e-01 9.54747846e-01] [8.93137569e-01 7.79946798e-01 9.54747846e-01] [7.79946798e-01 1.06862431e-01 4.54747846e-01] [2.20053202e-01 8.93137569e-01 4.54747846e-01] [4.18289501e-01 1.73722178e-01 9.57425307e-01] [5.81710499e-01 8.26277822e-01 9.57425307e-01] [8.26277822e-01 4.18289501e-01 4.57425307e-01] [1.73722178e-01 5.81710499e-01 4.57425307e-01] [2.78137284e-01 3.12031700e-01 1.40384807e-01] [7.21862716e-01 6.87968300e-01 1.40384807e-01] [6.87968300e-01 2.78137284e-01 6.40384807e-01] [3.12031700e-01 7.21862716e-01 6.40384807e-01]] cellpar = Cell([[7.365895125724078, 9.909771753720152e-17, 1.3178949521228766e-32], [-9.909771753720091e-17, 7.365895125724078, -1.6626301883421225e-17], [-1.6878955410133587e-32, -2.1070878775594326e-17, 9.301361615978703]]) forces = [[ 1.41658681e-02 -9.20860402e-04 1.76829830e-02] [-1.41658681e-02 9.20860402e-04 1.76829830e-02] [ 9.20860402e-04 1.41658681e-02 1.76829830e-02] [-9.20860402e-04 -1.41658681e-02 1.76829830e-02] [-4.86607053e-04 8.43406536e-03 -3.52297055e-03] [ 4.86607053e-04 -8.43406536e-03 -3.52297055e-03] [-8.43406536e-03 -4.86607053e-04 -3.52297055e-03] [ 8.43406536e-03 4.86607053e-04 -3.52297055e-03] [-2.38608905e-04 1.31111565e-03 -6.89900536e-04] [ 2.38608905e-04 -1.31111565e-03 -6.89900536e-04] [-1.31111565e-03 -2.38608905e-04 -6.89900536e-04] [ 1.31111565e-03 2.38608905e-04 -6.89900536e-04] [ 3.09371597e-04 1.21901676e-02 3.87011179e-03] [-3.09371597e-04 -1.21901676e-02 3.87011179e-03] [-1.21901676e-02 3.09371597e-04 3.87011179e-03] [ 1.21901676e-02 -3.09371597e-04 3.87011179e-03] [ 3.20457150e-03 1.50013892e-03 -1.44280869e-03] [-3.20457150e-03 -1.50013892e-03 -1.44280869e-03] [-1.50013892e-03 3.20457150e-03 -1.44280869e-03] [ 1.50013892e-03 -3.20457150e-03 -1.44280869e-03] [-1.11979294e-02 9.54960179e-03 8.73305996e-03] [ 1.11979294e-02 -9.54960179e-03 8.73305996e-03] [-9.54960179e-03 -1.11979294e-02 8.73305996e-03] [ 9.54960179e-03 1.11979294e-02 8.73305996e-03] [-1.42830660e-03 -3.07519249e-03 -5.90835156e-04] [ 1.42830660e-03 3.07519249e-03 -5.90835156e-04] [ 3.07519249e-03 -1.42830660e-03 -5.90835156e-04] [-3.07519249e-03 1.42830660e-03 -5.90835156e-04] [ 1.38112390e-03 1.76162529e-03 -9.92836989e-04] [-1.38112390e-03 -1.76162529e-03 -9.92836989e-04] [-1.76162529e-03 1.38112390e-03 -9.92836989e-04] [ 1.76162529e-03 -1.38112390e-03 -9.92836989e-04] [ 1.36913399e-36 1.70916729e-21 -7.54478626e-04] [ 1.36913415e-36 1.70915539e-21 -7.54478626e-04] [ 1.69144114e-35 2.11151403e-20 -9.32090009e-03] [ 1.19002454e-26 2.11151403e-20 -9.32090009e-03] [-1.05991750e-35 -1.32315020e-20 5.84080929e-03] [-1.05991749e-35 -1.32315079e-20 5.84080929e-03] [ 3.36878280e-35 4.20542695e-20 -1.85641032e-02] [-1.19002454e-26 4.20542754e-20 -1.85641032e-02] [-3.49864772e-02 -1.88400091e-02 -5.03565221e-03] [ 3.49864772e-02 1.88400091e-02 -5.03565221e-03] [ 1.88400091e-02 -3.49864772e-02 -5.03565221e-03] [-1.88400091e-02 3.49864772e-02 -5.03565221e-03] [-1.92279398e-02 -4.39597931e-03 -1.00348233e-02] [ 1.92279398e-02 4.39597931e-03 -1.00348233e-02] [ 4.39597931e-03 -1.92279398e-02 -1.00348233e-02] [-4.39597931e-03 1.92279398e-02 -1.00348233e-02] [ 3.86546939e-02 2.35021127e-02 3.75867239e-03] [-3.86546939e-02 -2.35021127e-02 3.75867239e-03] [-2.35021127e-02 3.86546939e-02 3.75867239e-03] [ 2.35021127e-02 -3.86546939e-02 3.75867239e-03] [-2.03198662e-04 2.11389888e-03 6.05386498e-03] [ 2.03198662e-04 -2.11389888e-03 6.05386498e-03] [-2.11389888e-03 -2.03198662e-04 6.05386498e-03] [ 2.11389888e-03 2.03198662e-04 6.05386498e-03] [ 2.16695416e-02 3.00803557e-04 -2.30107445e-03] [-2.16695416e-02 -3.00803557e-04 -2.30107445e-03] [-3.00803557e-04 2.16695416e-02 -2.30107445e-03] [ 3.00803557e-04 -2.16695416e-02 -2.30107445e-03] [ 8.71962306e-03 -2.22078650e-02 -1.90465671e-02] [-8.71962306e-03 2.22078650e-02 -1.90465671e-02] [ 2.22078650e-02 8.71962306e-03 -1.90465671e-02] [-2.22078650e-02 -8.71962306e-03 -1.90465671e-02] [-1.35353993e-03 -6.53371380e-03 6.89875479e-04] [ 1.35353993e-03 6.53371380e-03 6.89875479e-04] [ 6.53371380e-03 -1.35353993e-03 6.89875479e-04] [-6.53371380e-03 1.35353993e-03 6.89875479e-04] [ 2.82630447e-03 1.77686527e-02 1.42682376e-02] [-2.82630447e-03 -1.77686527e-02 1.42682376e-02] [-1.77686527e-02 2.82630447e-03 1.42682376e-02] [ 1.77686527e-02 -2.82630447e-03 1.42682376e-02]] stress = [ 8.47162592e-05 8.47162592e-05 3.17474595e-04 7.86960182e-22 -7.64917313e-37 2.15557679e-37] energy per atom = -3.8931220388814327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0