element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP72_56_4e_cde_cd2e Parameter names: ['a', 'b/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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0824', '0.99703058', '1.2400525', '0.013900693', '0.14238145', '0.98868389', '0.860206', '0.055287547', '0.94468342', '0.17927352', '0.89536165', '0.079947238', '0.20087739', '0.90501958', '0.9036304', '0.29304731', '0.041904719', '0.060369034', '0.31986719', '0.97508682', '0.99680853', '0.2481071', '0.11920312', '0.28853587', '0.9533161', '0.78538817', '0.11800799', '0.95063541'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.05528755 0.94468342 0.17927352] [0.89536165 0.07994724 0.20087739] [0.90501958 0.9036304 0.29304731] [0.04190472 0.06036903 0.31986719] [0.25 0.25 0.01390069] [0.25 0.75 0.98868389] [0.97508682 0.99680853 0.2481071 ] [0.25 0.25 0.14238145] [0.25 0.75 0.860206 ] [0.11920312 0.28853587 0.9533161 ] [0.78538817 0.11800799 0.95063541]] spacegroup = 56 cell = [[8.0824, 0, 0], [0, 8.0584, 0], [0, 0, 10.0226]] ========================================= Step Time Energy fmax BFGS: 0 15:37:13 -250.158874 2.285514 BFGS: 1 15:37:13 -250.924646 1.698888 BFGS: 2 15:37:13 -251.804342 1.353035 BFGS: 3 15:37:13 -253.071728 1.810855 BFGS: 4 15:37:13 -254.523694 2.822803 BFGS: 5 15:37:13 -256.001490 6.008090 BFGS: 6 15:37:13 -256.984307 7.518455 BFGS: 7 15:37:13 -259.740219 3.366939 BFGS: 8 15:37:14 -261.501124 4.679909 BFGS: 9 15:37:14 -263.200739 7.818322 BFGS: 10 15:37:14 -266.918556 17.752520 BFGS: 11 15:37:15 -266.345527 7.880189 BFGS: 12 15:37:15 -268.420585 17.694337 BFGS: 13 15:37:15 -267.018483 21.333921 BFGS: 14 15:37:16 -270.379272 9.446698 BFGS: 15 15:37:16 -271.263673 5.596701 BFGS: 16 15:37:16 -272.415533 3.155370 BFGS: 17 15:37:17 -273.382156 3.105666 BFGS: 18 15:37:17 -274.049705 2.689404 BFGS: 19 15:37:18 -274.257701 1.732496 BFGS: 20 15:37:18 -274.531228 2.168169 BFGS: 21 15:37:18 -274.840648 2.727468 BFGS: 22 15:37:19 -275.093917 2.653717 BFGS: 23 15:37:20 -275.660381 2.150803 BFGS: 24 15:37:20 -276.127785 2.641501 BFGS: 25 15:37:21 -276.393529 2.720331 BFGS: 26 15:37:21 -276.563446 2.462145 BFGS: 27 15:37:21 -276.663042 2.366118 BFGS: 28 15:37:22 -276.761663 2.014587 BFGS: 29 15:37:22 -276.885932 2.261337 BFGS: 30 15:37:22 -277.077181 2.346086 BFGS: 31 15:37:23 -277.241973 2.256434 BFGS: 32 15:37:23 -277.391940 2.268324 BFGS: 33 15:37:24 -277.523379 2.244962 BFGS: 34 15:37:24 -277.645578 2.138208 BFGS: 35 15:37:25 -277.756016 1.964731 BFGS: 36 15:37:25 -277.861814 1.732639 BFGS: 37 15:37:25 -277.954442 1.449354 BFGS: 38 15:37:26 -278.039891 1.165755 BFGS: 39 15:37:26 -278.116272 1.038706 BFGS: 40 15:37:26 -278.184633 0.949545 BFGS: 41 15:37:27 -278.239149 0.916412 BFGS: 42 15:37:27 -278.290630 1.097497 BFGS: 43 15:37:27 -278.326824 1.206351 BFGS: 44 15:37:28 -278.368742 1.211354 BFGS: 45 15:37:28 -278.426452 0.987958 BFGS: 46 15:37:29 -278.488499 0.457593 BFGS: 47 15:37:29 -278.512250 0.394676 BFGS: 48 15:37:30 -278.545060 0.544873 BFGS: 49 15:37:30 -278.572895 0.619843 BFGS: 50 15:37:31 -278.593361 0.674512 BFGS: 51 15:37:31 -278.614093 0.692159 BFGS: 52 15:37:32 -278.636178 0.701110 BFGS: 53 15:37:32 -278.650221 0.681838 BFGS: 54 15:37:33 -278.660249 0.735979 BFGS: 55 15:37:34 -278.678084 0.840137 BFGS: 56 15:37:34 -278.693200 0.908719 BFGS: 57 15:37:35 -278.718943 0.875152 BFGS: 58 15:37:35 -278.746654 0.834135 BFGS: 59 15:37:36 -278.764004 0.748297 BFGS: 60 15:37:36 -278.780233 0.677747 BFGS: 61 15:37:37 -278.794809 0.598390 BFGS: 62 15:37:37 -278.808305 0.552769 BFGS: 63 15:37:38 -278.820653 0.510591 BFGS: 64 15:37:38 -278.831021 0.476820 BFGS: 65 15:37:39 -278.846446 0.440910 BFGS: 66 15:37:39 -278.860590 0.407192 BFGS: 67 15:37:40 -278.874645 0.376621 BFGS: 68 15:37:41 -278.888038 0.358115 BFGS: 69 15:37:41 -278.899304 0.364266 BFGS: 70 15:37:41 -278.909681 0.375404 BFGS: 71 15:37:42 -278.920391 0.388821 BFGS: 72 15:37:43 -278.936612 0.407482 BFGS: 73 15:37:43 -278.947268 0.417391 BFGS: 74 15:37:43 -278.957622 0.432731 BFGS: 75 15:37:44 -278.968514 0.443694 BFGS: 76 15:37:44 -278.979644 0.456522 BFGS: 77 15:37:45 -278.990645 0.468235 BFGS: 78 15:37:45 -279.001107 0.478601 BFGS: 79 15:37:46 -279.012074 0.489475 BFGS: 80 15:37:46 -279.024863 0.500276 BFGS: 81 15:37:47 -279.035781 0.509453 BFGS: 82 15:37:47 -279.043525 0.518531 BFGS: 83 15:37:48 -279.054390 0.526894 BFGS: 84 15:37:49 -279.065433 0.535602 BFGS: 85 15:37:50 -279.076374 0.543806 BFGS: 86 15:37:50 -279.087478 0.552176 BFGS: 87 15:37:50 -279.098451 0.559801 BFGS: 88 15:37:51 -279.109617 0.567896 BFGS: 89 15:37:52 -279.120586 0.574884 BFGS: 90 15:37:52 -279.135600 0.582800 BFGS: 91 15:37:52 -279.146474 0.588289 BFGS: 92 15:37:52 -279.157868 0.596084 BFGS: 93 15:37:52 -279.174005 0.601408 BFGS: 94 15:37:53 -279.185320 0.607760 BFGS: 95 15:37:53 -279.196340 0.613590 BFGS: 96 15:37:53 -279.208207 0.620334 BFGS: 97 15:37:54 -279.222954 0.626106 BFGS: 98 15:37:54 -279.235624 0.631670 BFGS: 99 15:37:54 -279.250075 0.637983 BFGS: 100 15:37:54 -279.262139 0.641745 BFGS: 101 15:37:54 -279.273441 0.647707 BFGS: 102 15:37:54 -279.284725 0.652329 BFGS: 103 15:37:55 -279.297035 0.658198 BFGS: 104 15:37:55 -279.308361 0.663534 BFGS: 105 15:37:56 -279.319785 0.667715 BFGS: 106 15:37:56 -279.331131 0.672586 BFGS: 107 15:37:57 -279.346443 0.676871 BFGS: 108 15:37:58 -279.358103 0.693217 BFGS: 109 15:37:58 -279.369099 0.689995 BFGS: 110 15:37:58 -279.380648 0.697780 BFGS: 111 15:37:59 -279.391677 0.701929 BFGS: 112 15:37:59 -279.404015 0.703941 BFGS: 113 15:38:00 -279.426891 0.704253 BFGS: 114 15:38:00 -279.438354 0.719153 BFGS: 115 15:38:00 -279.449270 0.724100 BFGS: 116 15:38:01 -279.464412 0.725669 BFGS: 117 15:38:01 -279.475178 0.726630 BFGS: 118 15:38:02 -279.486990 0.728817 BFGS: 119 15:38:02 -279.497857 0.733005 BFGS: 120 15:38:03 -279.508810 0.733673 BFGS: 121 15:38:03 -279.519622 0.735268 BFGS: 122 15:38:04 -279.530654 0.741299 BFGS: 123 15:38:04 -279.539645 0.745506 BFGS: 124 15:38:04 -279.553731 0.755916 BFGS: 125 15:38:05 -279.564528 0.767380 BFGS: 126 15:38:05 -279.575525 0.777927 BFGS: 127 15:38:06 -279.604777 0.791007 BFGS: 128 15:38:06 -279.615944 0.802946 BFGS: 129 15:38:07 -279.626834 0.812361 BFGS: 130 15:38:07 -279.637888 0.822768 BFGS: 131 15:38:08 -279.648840 0.831292 BFGS: 132 15:38:08 -279.662220 0.840855 BFGS: 133 15:38:08 -279.673192 0.849035 BFGS: 134 15:38:09 -279.684251 0.857530 BFGS: 135 15:38:09 -279.698645 0.867933 BFGS: 136 15:38:09 -279.709661 0.874407 BFGS: 137 15:38:10 -279.721682 0.882804 BFGS: 138 15:38:10 -279.732755 0.890102 BFGS: 139 15:38:10 -279.743848 0.897745 BFGS: 140 15:38:10 -279.772843 0.903923 BFGS: 141 15:38:11 -279.777163 0.911684 BFGS: 142 15:38:11 -279.788778 0.916209 BFGS: 143 15:38:12 -279.799836 0.924710 BFGS: 144 15:38:12 -279.811110 0.931793 BFGS: 145 15:38:12 -279.820044 0.937469 BFGS: 146 15:38:13 -279.831400 0.944460 BFGS: 147 15:38:13 -279.849366 0.950168 BFGS: 148 15:38:14 -279.861099 0.959033 BFGS: 149 15:38:14 -279.872448 0.967275 BFGS: 150 15:38:15 -279.883821 0.971466 BFGS: 151 15:38:15 -279.895225 0.978472 BFGS: 152 15:38:16 -279.906615 0.982395 BFGS: 153 15:38:16 -279.918033 0.988527 BFGS: 154 15:38:17 -279.929423 0.992446 BFGS: 155 15:38:17 -279.940861 0.998038 BFGS: 156 15:38:17 -279.952296 1.001957 BFGS: 157 15:38:18 -279.963719 1.007133 BFGS: 158 15:38:18 -279.975185 1.011055 BFGS: 159 15:38:18 -279.987647 1.016731 BFGS: 160 15:38:19 -280.006190 1.021537 BFGS: 161 15:38:19 -280.017548 1.025269 BFGS: 162 15:38:20 -280.040017 1.030558 BFGS: 163 15:38:20 -280.052077 1.035772 BFGS: 164 15:38:20 -280.063641 1.039258 BFGS: 165 15:38:21 -280.077481 1.044358 BFGS: 166 15:38:21 -280.087896 1.046879 BFGS: 167 15:38:21 -280.100712 1.051103 BFGS: 168 15:38:22 -280.114663 1.049828 BFGS: 169 15:38:22 -280.132654 1.050074 BFGS: 170 15:38:23 -280.152296 1.059434 BFGS: 171 15:38:23 -280.164078 1.058156 BFGS: 172 15:38:23 -280.176008 1.062829 BFGS: 173 15:38:24 -280.187941 1.063760 BFGS: 174 15:38:24 -280.202252 1.066305 BFGS: 175 15:38:25 -280.215452 1.069262 BFGS: 176 15:38:25 -280.227438 1.071151 BFGS: 177 15:38:26 -280.239504 1.073121 BFGS: 178 15:38:26 -280.249386 1.074790 BFGS: 179 15:38:26 -280.261664 1.075225 BFGS: 180 15:38:27 -280.298612 1.079877 BFGS: 181 15:38:27 -280.310572 1.080062 BFGS: 182 15:38:28 -280.326013 1.079872 BFGS: 183 15:38:28 -280.338344 1.082095 BFGS: 184 15:38:29 -280.354009 1.082353 BFGS: 185 15:38:29 -280.371058 1.085319 BFGS: 186 15:38:29 -280.383590 1.085042 BFGS: 187 15:38:30 -280.398389 1.085991 BFGS: 188 15:38:30 -280.411284 1.087244 BFGS: 189 15:38:31 -280.427624 1.089652 BFGS: 190 15:38:31 -280.440895 1.090287 BFGS: 191 15:38:31 -280.454332 1.090799 BFGS: 192 15:38:32 -280.481441 1.093609 BFGS: 193 15:38:32 -280.495231 1.096129 BFGS: 194 15:38:32 -280.730902 1.106624 BFGS: 195 15:38:33 -280.752619 1.095438 BFGS: 196 15:38:33 -280.781867 1.110940 BFGS: 197 15:38:34 -280.811298 1.109196 BFGS: 198 15:38:34 -280.857572 1.085866 BFGS: 199 15:38:34 -280.885167 1.081904 BFGS: 200 15:38:35 -280.917683 1.048889 BFGS: 201 15:38:35 -280.952637 1.021920 BFGS: 202 15:38:36 -280.988417 0.979222 BFGS: 203 15:38:37 -281.022135 0.946610 BFGS: 204 15:38:37 -281.059516 0.901124 BFGS: 205 15:38:38 -281.095074 0.856125 BFGS: 206 15:38:38 -281.130451 0.803889 BFGS: 207 15:38:38 -281.165738 0.747628 BFGS: 208 15:38:39 -281.200200 0.749106 BFGS: 209 15:38:39 -281.236122 0.754215 BFGS: 210 15:38:39 -281.275826 0.752517 BFGS: 211 15:38:40 -281.322376 0.828575 BFGS: 212 15:38:40 -281.393572 0.980378 BFGS: 213 15:38:40 -281.460250 1.222835 BFGS: 214 15:38:41 -281.523972 1.358970 BFGS: 215 15:38:41 -281.584736 1.473058 BFGS: 216 15:38:42 -281.637870 1.529952 BFGS: 217 15:38:42 -281.686365 1.583866 BFGS: 218 15:38:43 -281.725536 1.551258 BFGS: 219 15:38:43 -281.752185 1.522409 BFGS: 220 15:38:43 -281.789082 1.476067 BFGS: 221 15:38:44 -281.832530 1.405979 BFGS: 222 15:38:44 -281.873408 1.350052 BFGS: 223 15:38:45 -281.914630 1.275462 BFGS: 224 15:38:45 -281.955077 1.212690 BFGS: 225 15:38:45 -281.990857 1.139916 BFGS: 226 15:38:46 -282.024260 1.074314 BFGS: 227 15:38:46 -282.058129 1.002564 BFGS: 228 15:38:47 -282.091381 0.939418 BFGS: 229 15:38:47 -282.108849 0.911711 BFGS: 230 15:38:47 -282.142199 0.908527 BFGS: 231 15:38:48 -282.158326 0.904638 BFGS: 232 15:38:48 -282.188627 0.899633 BFGS: 233 15:38:49 -282.216869 0.894874 BFGS: 234 15:38:49 -282.243902 0.893066 BFGS: 235 15:38:49 -282.034416 1.099706 BFGS: 236 15:38:50 -282.147942 1.236107 BFGS: 237 15:38:50 -282.232053 1.041641 BFGS: 238 15:38:51 -282.375085 1.103480 BFGS: 239 15:38:51 -282.491098 1.034026 BFGS: 240 15:38:52 -282.647344 0.979469 BFGS: 241 15:38:52 -282.770439 0.944525 BFGS: 242 15:38:53 -282.905821 1.084987 BFGS: 243 15:38:53 -283.062737 1.121908 BFGS: 244 15:38:54 -283.152553 0.989216 BFGS: 245 15:38:54 -283.228166 0.912304 BFGS: 246 15:38:54 -283.288509 0.943546 BFGS: 247 15:38:55 -283.348929 0.895804 BFGS: 248 15:38:55 -283.402057 0.881732 BFGS: 249 15:38:56 -283.450641 0.966346 BFGS: 250 15:38:56 -283.473723 0.901639 BFGS: 251 15:38:57 -283.497573 0.865242 BFGS: 252 15:38:57 -283.503854 0.764357 BFGS: 253 15:38:58 -283.529695 0.687580 BFGS: 254 15:38:58 -283.544612 0.715940 BFGS: 255 15:38:59 -283.556868 0.742607 BFGS: 256 15:39:00 -283.577726 0.754813 BFGS: 257 15:39:00 -283.602347 0.756376 BFGS: 258 15:39:00 -283.617915 0.753040 BFGS: 259 15:39:01 -283.656050 0.738859 BFGS: 260 15:39:02 -283.689213 0.726338 BFGS: 261 15:39:02 -283.704214 0.739846 BFGS: 262 15:39:03 -283.719414 0.769936 BFGS: 263 15:39:03 -283.733809 0.794744 BFGS: 264 15:39:04 -283.747984 0.813307 BFGS: 265 15:39:04 -283.758090 0.819933 BFGS: 266 15:39:05 -283.772297 0.817589 BFGS: 267 15:39:05 -283.783995 0.798247 BFGS: 268 15:39:06 -283.795029 0.760989 BFGS: 269 15:39:06 -283.805121 0.695319 BFGS: 270 15:39:07 -283.817014 0.662447 BFGS: 271 15:39:07 -283.830812 0.664391 BFGS: 272 15:39:07 -283.846835 0.673862 BFGS: 273 15:39:08 -283.865814 0.681453 BFGS: 274 15:39:08 -283.887207 0.696852 BFGS: 275 15:39:09 -283.901783 0.708697 BFGS: 276 15:39:09 -283.913478 0.720364 BFGS: 277 15:39:09 -283.930340 0.731472 BFGS: 278 15:39:10 -283.939853 0.740981 BFGS: 279 15:39:10 -283.961635 0.769608 BFGS: 280 15:39:10 -283.970282 0.802958 BFGS: 281 15:39:11 -283.978901 0.833312 BFGS: 282 15:39:11 -283.987501 0.858956 BFGS: 283 15:39:12 -283.996092 0.880338 BFGS: 284 15:39:12 -284.004885 0.897556 BFGS: 285 15:39:12 -284.017035 0.910509 BFGS: 286 15:39:13 -284.026477 0.920151 BFGS: 287 15:39:13 -284.028814 0.932736 BFGS: 288 15:39:14 -284.036281 0.930221 BFGS: 289 15:39:14 -284.049683 0.923781 BFGS: 290 15:39:15 -284.067532 0.912803 BFGS: 291 15:39:15 -284.076918 0.895361 BFGS: 292 15:39:16 -284.089956 0.895319 BFGS: 293 15:39:16 -284.101681 0.909982 BFGS: 294 15:39:16 -284.113178 0.929648 BFGS: 295 15:39:17 -284.121291 0.947766 BFGS: 296 15:39:17 -284.128868 0.973649 BFGS: 297 15:39:18 -284.134046 0.996026 BFGS: 298 15:39:19 -284.140479 1.023408 BFGS: 299 15:39:19 -284.146643 1.046484 BFGS: 300 15:39:19 -284.157290 1.067220 BFGS: 301 15:39:20 -284.173085 1.084490 BFGS: 302 15:39:20 -284.180592 1.100504 BFGS: 303 15:39:20 -284.187011 1.106433 BFGS: 304 15:39:21 -284.428654 1.099218 BFGS: 305 15:39:21 -284.438827 1.095118 BFGS: 306 15:39:22 -284.471301 1.064241 BFGS: 307 15:39:22 -284.489382 1.003770 BFGS: 308 15:39:23 -284.486527 0.858548 BFGS: 309 15:39:23 -284.499150 0.751810 BFGS: 310 15:39:24 -284.503279 0.573102 BFGS: 311 15:39:24 -284.511536 0.613352 BFGS: 312 15:39:25 -284.520585 0.547793 BFGS: 313 15:39:25 -284.540260 0.581635 BFGS: 314 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8630 16:29:05 -285.274748 0.371200 BFGS: 8631 16:29:05 -285.275128 0.399213 BFGS: 8632 16:29:05 -285.273708 0.446540 BFGS: 8633 16:29:06 -285.274068 0.419098 BFGS: 8634 16:29:06 -285.274747 0.371255 BFGS: 8635 16:29:06 -285.275128 0.399236 BFGS: 8636 16:29:06 -285.273707 0.446512 BFGS: 8637 16:29:07 -285.274068 0.419102 BFGS: 8638 16:29:07 -285.274747 0.371311 BFGS: 8639 16:29:07 -285.275128 0.399260 BFGS: 8640 16:29:08 -285.273706 0.446484 BFGS: 8641 16:29:08 -285.274068 0.419105 BFGS: 8642 16:29:08 -285.274746 0.371367 BFGS: 8643 16:29:09 -285.275127 0.399284 BFGS: 8644 16:29:09 -285.273706 0.446455 BFGS: 8645 16:29:09 -285.274068 0.419109 BFGS: 8646 16:29:09 -285.274745 0.371424 BFGS: 8647 16:29:10 -285.275127 0.399308 BFGS: 8648 16:29:10 -285.273705 0.446426 BFGS: 8649 16:29:10 -285.274068 0.419112 BFGS: 8650 16:29:10 -285.274744 0.371480 BFGS: 8651 16:29:10 -285.275127 0.399332 BFGS: 8652 16:29:10 -285.273705 0.446396 BFGS: 8653 16:29:11 -285.274068 0.419116 BFGS: 8654 16:29:11 -285.274743 0.371537 BFGS: 8655 16:29:11 -285.275127 0.399356 BFGS: 8656 16:29:11 -285.273704 0.446367 BFGS: 8657 16:29:11 -285.274068 0.419119 BFGS: 8658 16:29:12 -285.274742 0.371594 BFGS: 8659 16:29:12 -285.275127 0.399380 BFGS: 8660 16:29:12 -285.273703 0.446337 BFGS: 8661 16:29:13 -285.274068 0.419122 BFGS: 8662 16:29:13 -285.274741 0.371651 BFGS: 8663 16:29:13 -285.275126 0.399404 BFGS: 8664 16:29:13 -285.273703 0.446307 BFGS: 8665 16:29:13 -285.274068 0.419125 BFGS: 8666 16:29:14 -285.274740 0.371708 BFGS: 8667 16:29:14 -285.275126 0.399428 BFGS: 8668 16:29:14 -285.273702 0.446277 BFGS: 8669 16:29:14 -285.274068 0.419128 BFGS: 8670 16:29:15 -285.274739 0.371766 BFGS: 8671 16:29:15 -285.275126 0.399452 BFGS: 8672 16:29:15 -285.273702 0.446246 BFGS: 8673 16:29:16 -285.274068 0.419131 BFGS: 8674 16:29:16 -285.274738 0.371823 BFGS: 8675 16:29:16 -285.275126 0.399475 BFGS: 8676 16:29:16 -285.273701 0.446215 BFGS: 8677 16:29:17 -285.274068 0.419134 BFGS: 8678 16:29:17 -285.274737 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9871 16:32:55 -285.275101 0.405631 BFGS: 9872 16:32:55 -285.273641 0.432550 BFGS: 9873 16:32:55 -285.274067 0.417567 BFGS: 9874 16:32:55 -285.274622 0.390898 BFGS: 9875 16:32:55 -285.275101 0.405646 BFGS: 9876 16:32:55 -285.273641 0.432504 BFGS: 9877 16:32:55 -285.274067 0.417558 BFGS: 9878 16:32:55 -285.274622 0.390955 BFGS: 9879 16:32:55 -285.275101 0.405662 BFGS: 9880 16:32:56 -285.273641 0.432457 BFGS: 9881 16:32:56 -285.274067 0.417549 BFGS: 9882 16:32:56 -285.274622 0.391012 BFGS: 9883 16:32:56 -285.275101 0.405677 BFGS: 9884 16:32:56 -285.273641 0.432410 BFGS: 9885 16:32:56 -285.274067 0.417540 BFGS: 9886 16:32:56 -285.274622 0.391069 BFGS: 9887 16:32:56 -285.275101 0.405692 BFGS: 9888 16:32:56 -285.273641 0.432363 BFGS: 9889 16:32:57 -285.274067 0.417531 BFGS: 9890 16:32:57 -285.274622 0.391125 BFGS: 9891 16:32:57 -285.275101 0.405708 BFGS: 9892 16:32:57 -285.273641 0.432317 BFGS: 9893 16:32:57 -285.274067 0.417522 BFGS: 9894 16:32:57 -285.274622 0.391182 BFGS: 9895 16:32:57 -285.275101 0.405723 BFGS: 9896 16:32:57 -285.273641 0.432270 BFGS: 9897 16:32:57 -285.274067 0.417513 BFGS: 9898 16:32:58 -285.274622 0.391238 BFGS: 9899 16:32:58 -285.275101 0.405738 BFGS: 9900 16:32:58 -285.273641 0.432224 BFGS: 9901 16:32:58 -285.274067 0.417504 BFGS: 9902 16:32:58 -285.274622 0.391294 BFGS: 9903 16:32:58 -285.275101 0.405753 BFGS: 9904 16:32:58 -285.273641 0.432177 BFGS: 9905 16:32:58 -285.274067 0.417495 BFGS: 9906 16:32:58 -285.274622 0.391351 BFGS: 9907 16:32:59 -285.275101 0.405768 BFGS: 9908 16:32:59 -285.273642 0.432131 BFGS: 9909 16:32:59 -285.274067 0.417486 BFGS: 9910 16:32:59 -285.274622 0.391407 BFGS: 9911 16:32:59 -285.275101 0.405784 BFGS: 9912 16:32:59 -285.273642 0.432084 BFGS: 9913 16:32:59 -285.274067 0.417477 BFGS: 9914 16:32:59 -285.274622 0.391463 BFGS: 9915 16:32:59 -285.275101 0.405799 BFGS: 9916 16:33:00 -285.273642 0.432038 BFGS: 9917 16:33:00 -285.274067 0.417468 BFGS: 9918 16:33:00 -285.274622 0.391519 BFGS: 9919 16:33:00 -285.275101 0.405814 BFGS: 9920 16:33:00 -285.273642 0.431992 BFGS: 9921 16:33:00 -285.274067 0.417459 BFGS: 9922 16:33:00 -285.274622 0.391574 BFGS: 9923 16:33:00 -285.275101 0.405829 BFGS: 9924 16:33:00 -285.273642 0.431946 BFGS: 9925 16:33:01 -285.274067 0.417450 BFGS: 9926 16:33:01 -285.274622 0.391630 BFGS: 9927 16:33:01 -285.275101 0.405844 BFGS: 9928 16:33:01 -285.273642 0.431899 BFGS: 9929 16:33:01 -285.274067 0.417441 BFGS: 9930 16:33:01 -285.274622 0.391686 BFGS: 9931 16:33:01 -285.275101 0.405859 BFGS: 9932 16:33:01 -285.273642 0.431853 BFGS: 9933 16:33:01 -285.274067 0.417432 BFGS: 9934 16:33:02 -285.274622 0.391741 BFGS: 9935 16:33:02 -285.275101 0.405874 BFGS: 9936 16:33:02 -285.273642 0.431807 BFGS: 9937 16:33:02 -285.274067 0.417423 BFGS: 9938 16:33:02 -285.274622 0.391797 BFGS: 9939 16:33:02 -285.275101 0.405888 BFGS: 9940 16:33:02 -285.273642 0.431761 BFGS: 9941 16:33:02 -285.274067 0.417414 BFGS: 9942 16:33:02 -285.274622 0.391852 BFGS: 9943 16:33:03 -285.275101 0.405903 BFGS: 9944 16:33:03 -285.273642 0.431715 BFGS: 9945 16:33:03 -285.274067 0.417405 BFGS: 9946 16:33:03 -285.274622 0.391908 BFGS: 9947 16:33:03 -285.275101 0.405918 BFGS: 9948 16:33:03 -285.273642 0.431669 BFGS: 9949 16:33:03 -285.274067 0.417396 BFGS: 9950 16:33:03 -285.274622 0.391963 BFGS: 9951 16:33:03 -285.275101 0.405933 BFGS: 9952 16:33:04 -285.273642 0.431623 BFGS: 9953 16:33:04 -285.274067 0.417386 BFGS: 9954 16:33:04 -285.274622 0.392018 BFGS: 9955 16:33:04 -285.275101 0.405948 BFGS: 9956 16:33:04 -285.273642 0.431578 BFGS: 9957 16:33:04 -285.274067 0.417377 BFGS: 9958 16:33:04 -285.274622 0.392073 BFGS: 9959 16:33:04 -285.275101 0.405962 BFGS: 9960 16:33:04 -285.273642 0.431532 BFGS: 9961 16:33:05 -285.274067 0.417368 BFGS: 9962 16:33:05 -285.274622 0.392128 BFGS: 9963 16:33:05 -285.275101 0.405977 BFGS: 9964 16:33:05 -285.273643 0.431486 BFGS: 9965 16:33:05 -285.274067 0.417359 BFGS: 9966 16:33:05 -285.274622 0.392183 BFGS: 9967 16:33:05 -285.275101 0.405992 BFGS: 9968 16:33:05 -285.273643 0.431440 BFGS: 9969 16:33:05 -285.274067 0.417350 BFGS: 9970 16:33:06 -285.274622 0.392238 BFGS: 9971 16:33:06 -285.275101 0.406006 BFGS: 9972 16:33:06 -285.273643 0.431395 BFGS: 9973 16:33:06 -285.274067 0.417341 BFGS: 9974 16:33:06 -285.274622 0.392292 BFGS: 9975 16:33:06 -285.275101 0.406021 BFGS: 9976 16:33:06 -285.273643 0.431349 BFGS: 9977 16:33:06 -285.274067 0.417332 BFGS: 9978 16:33:06 -285.274622 0.392347 BFGS: 9979 16:33:07 -285.275101 0.406035 BFGS: 9980 16:33:07 -285.273643 0.431304 BFGS: 9981 16:33:07 -285.274067 0.417323 BFGS: 9982 16:33:07 -285.274622 0.392401 BFGS: 9983 16:33:07 -285.275101 0.406050 BFGS: 9984 16:33:07 -285.273643 0.431258 BFGS: 9985 16:33:07 -285.274067 0.417314 BFGS: 9986 16:33:07 -285.274622 0.392456 BFGS: 9987 16:33:07 -285.275101 0.406064 BFGS: 9988 16:33:08 -285.273643 0.431213 BFGS: 9989 16:33:08 -285.274067 0.417305 BFGS: 9990 16:33:08 -285.274623 0.392510 BFGS: 9991 16:33:08 -285.275101 0.406079 BFGS: 9992 16:33:08 -285.273643 0.431168 BFGS: 9993 16:33:08 -285.274067 0.417296 BFGS: 9994 16:33:08 -285.274623 0.392564 BFGS: 9995 16:33:08 -285.275101 0.406093 BFGS: 9996 16:33:08 -285.273643 0.431122 BFGS: 9997 16:33:09 -285.274067 0.417287 BFGS: 9998 16:33:09 -285.274623 0.392619 BFGS: 9999 16:33:09 -285.275101 0.406108 BFGS: 10000 16:33:09 -285.273643 0.431077 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.47395156366785823 eV/Angstrom Maximum stress component: 0.019439538988041096 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 = [[0.12734296 0.95578562 0.22340252] [0.37265704 0.54421438 0.22340252] [0.87265704 0.45578562 0.27659748] [0.62734296 0.04421438 0.27659748] [0.87265704 0.04421438 0.77659748] [0.62734296 0.45578562 0.77659748] [0.12734296 0.54421438 0.72340252] [0.37265704 0.95578562 0.72340252] [0.9136317 0.14236662 0.2191952 ] [0.5863683 0.35763338 0.2191952 ] [0.0863683 0.64236662 0.2808048 ] [0.4136317 0.85763338 0.2808048 ] [0.0863683 0.85763338 0.7808048 ] [0.4136317 0.64236662 0.7808048 ] [0.9136317 0.35763338 0.7191952 ] [0.5863683 0.14236662 0.7191952 ] [0.89853556 0.84641894 0.20348971] [0.60146444 0.65358106 0.20348971] [0.10146444 0.34641894 0.29651029] [0.39853556 0.15358106 0.29651029] [0.10146444 0.15358106 0.79651029] [0.39853556 0.34641894 0.79651029] [0.89853556 0.65358106 0.70348971] [0.60146444 0.84641894 0.70348971] [0.96620552 0.9675796 0.39712593] [0.53379448 0.5324204 0.39712593] [0.03379448 0.4675796 0.10287407] [0.46620552 0.0324204 0.10287407] [0.03379448 0.0324204 0.60287407] [0.46620552 0.4675796 0.60287407] [0.96620552 0.5324204 0.89712593] [0.53379448 0.9675796 0.89712593] [0.25 0.25 0.05800927] [0.75 0.75 0.44199073] [0.75 0.75 0.94199073] [0.25 0.25 0.55800927] [0.25 0.75 0.98284357] [0.75 0.25 0.51715643] [0.75 0.25 0.01715643] [0.25 0.75 0.48284357] [0.99822139 0.9823958 0.25834236] [0.50177861 0.5176042 0.25834236] [0.00177861 0.4823958 0.24165764] [0.49822139 0.0176042 0.24165764] [0.00177861 0.0176042 0.74165764] [0.49822139 0.4823958 0.74165764] [0.99822139 0.5176042 0.75834236] [0.50177861 0.9823958 0.75834236] [0.25 0.25 0.21580632] [0.75 0.75 0.28419368] [0.75 0.75 0.78419368] [0.25 0.25 0.71580632] [0.25 0.75 0.8179774 ] [0.75 0.25 0.6820226 ] [0.75 0.25 0.1820226 ] [0.25 0.75 0.3179774 ] [0.13691655 0.35909026 0.98799655] [0.36308345 0.14090974 0.98799655] [0.86308345 0.85909026 0.51200345] [0.63691655 0.64090974 0.51200345] [0.86308345 0.64090974 0.01200345] [0.63691655 0.85909026 0.01200345] [0.13691655 0.14090974 0.48799655] [0.36308345 0.35909026 0.48799655] [0.85349805 0.12643928 0.95330684] [0.64650195 0.37356072 0.95330684] [0.14650195 0.62643928 0.54669316] [0.35349805 0.87356072 0.54669316] [0.14650195 0.87356072 0.04669316] [0.35349805 0.62643928 0.04669316] [0.85349805 0.37356072 0.45330684] [0.64650195 0.12643928 0.45330684]] cellpar = Cell([[7.751698405691733, 8.734102795161009e-36, 0.0], [-1.7009781283545413e-35, 6.66575944181734, 0.0], [0.0, 0.0, 9.115939275632586]]) forces = [[-6.32502459e-02 1.26943203e-01 -7.60461953e-02] [ 6.32502459e-02 -1.26943203e-01 -7.60461953e-02] [ 6.32502459e-02 1.26943203e-01 7.60461953e-02] [-6.32502459e-02 -1.26943203e-01 7.60461953e-02] [ 6.32502459e-02 -1.26943203e-01 7.60461953e-02] [-6.32502459e-02 1.26943203e-01 7.60461953e-02] [-6.32502459e-02 -1.26943203e-01 -7.60461953e-02] [ 6.32502459e-02 1.26943203e-01 -7.60461953e-02] [ 4.74595788e-02 -4.19745758e-02 -1.17689086e-02] [-4.74595788e-02 4.19745758e-02 -1.17689086e-02] [-4.74595788e-02 -4.19745758e-02 1.17689086e-02] [ 4.74595788e-02 4.19745758e-02 1.17689086e-02] [-4.74595788e-02 4.19745758e-02 1.17689086e-02] [ 4.74595788e-02 -4.19745758e-02 1.17689086e-02] [ 4.74595788e-02 4.19745758e-02 -1.17689086e-02] [-4.74595788e-02 -4.19745758e-02 -1.17689086e-02] [-7.49020102e-03 2.31848431e-01 -6.85900597e-02] [ 7.49020102e-03 -2.31848431e-01 -6.85900597e-02] [ 7.49020102e-03 2.31848431e-01 6.85900597e-02] [-7.49020102e-03 -2.31848431e-01 6.85900597e-02] [ 7.49020102e-03 -2.31848431e-01 6.85900597e-02] [-7.49020102e-03 2.31848431e-01 6.85900597e-02] [-7.49020102e-03 -2.31848431e-01 -6.85900597e-02] [ 7.49020102e-03 2.31848431e-01 -6.85900597e-02] [-1.83497648e-01 -2.44524515e-01 -9.82323411e-03] [ 1.83497648e-01 2.44524515e-01 -9.82323411e-03] [ 1.83497648e-01 -2.44524515e-01 9.82323411e-03] [-1.83497648e-01 2.44524515e-01 9.82323411e-03] [ 1.83497648e-01 2.44524515e-01 9.82323411e-03] [-1.83497648e-01 -2.44524515e-01 9.82323411e-03] [-1.83497648e-01 2.44524515e-01 -9.82323411e-03] [ 1.83497648e-01 -2.44524515e-01 -9.82323411e-03] [ 1.37403919e-62 -5.38455760e-27 -1.07124809e-02] [ 2.74807838e-62 -1.07691152e-26 1.07124809e-02] [-1.37403919e-62 5.38455760e-27 1.07124809e-02] [-2.74807838e-62 1.07691152e-26 -1.07124809e-02] [-3.43509797e-63 1.34613940e-27 1.06464856e-01] [ 3.43509797e-63 -1.34613940e-27 -1.06464856e-01] [ 3.43509797e-63 -1.34613940e-27 -1.06464856e-01] [-3.43509797e-63 1.34613940e-27 1.06464856e-01] [-3.51441076e-03 -8.24946710e-02 2.47487001e-02] [ 3.51441076e-03 8.24946710e-02 2.47487001e-02] [ 3.51441076e-03 -8.24946710e-02 -2.47487001e-02] [-3.51441076e-03 8.24946710e-02 -2.47487001e-02] [ 3.51441076e-03 8.24946710e-02 -2.47487001e-02] [-3.51441076e-03 -8.24946710e-02 -2.47487001e-02] [-3.51441076e-03 8.24946710e-02 2.47487001e-02] [ 3.51441076e-03 -8.24946710e-02 2.47487001e-02] [-3.43509797e-63 1.34613940e-27 4.73951564e-01] [-5.00941768e-26 -5.64428164e-62 -4.73951564e-01] [ 3.43509797e-63 -1.34613940e-27 -4.73951564e-01] [ 5.00941768e-26 5.64428164e-62 4.73951564e-01] [-5.00941768e-26 3.36534850e-28 2.62820439e-01] [ 1.00188354e-25 3.36534850e-28 -2.62820439e-01] [ 5.00941768e-26 5.64428164e-62 -2.62820439e-01] [-1.00188354e-25 -1.12885633e-61 2.62820439e-01] [-2.60605152e-01 1.73998414e-01 -1.45309409e-01] [ 2.60605152e-01 -1.73998414e-01 -1.45309409e-01] [ 2.60605152e-01 1.73998414e-01 1.45309409e-01] [-2.60605152e-01 -1.73998414e-01 1.45309409e-01] [ 2.60605152e-01 -1.73998414e-01 1.45309409e-01] [-2.60605152e-01 1.73998414e-01 1.45309409e-01] [-2.60605152e-01 -1.73998414e-01 -1.45309409e-01] [ 2.60605152e-01 1.73998414e-01 -1.45309409e-01] [-2.21080366e-02 1.05016217e-01 7.37216943e-02] [ 2.21080366e-02 -1.05016217e-01 7.37216943e-02] [ 2.21080366e-02 1.05016217e-01 -7.37216943e-02] [-2.21080366e-02 -1.05016217e-01 -7.37216943e-02] [ 2.21080366e-02 -1.05016217e-01 -7.37216943e-02] [-2.21080366e-02 1.05016217e-01 -7.37216943e-02] [-2.21080366e-02 -1.05016217e-01 7.37216943e-02] [ 2.21080366e-02 1.05016217e-01 7.37216943e-02]] stress = [-1.94395390e-02 -1.26022162e-02 -9.50535980e-03 0.00000000e+00 0.00000000e+00 -8.00430903e-27] energy per atom = -3.9098511797565427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0