element(s): ['H', 'N'] AFLOW prototype label: AB3_mC64_9_4a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', '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: ['11.7716', '0.99937986', '0.89548575', '142.4862', '0.89296395', '0.087111673', '0.50023045', '0.71201452', '0.55232441', '0.51085748', '0.072683928', '0.77190497', '0.012427989', '0.52860237', '0.58398772', '0.99848301', '0.78958055', '0.96613395', '0.5063647', '0.44527547', '0.16501809', '0.003787997', '0.82155745', '0.67341191', '0.51311551', '0.7083356', '0.92362538', '0.51517762', '0.64925885', '0.69357317', '0.99984197', '0.61815471', '0.5940562', '0.00069038498', '0.88122304', '0.99909497', '0.49602817', '0.72029309', '0.64045146', '0.51004211', '0.98671627', '0.76401028', '0.015240055', '0.69014696', '0.78180933', '0.99900015', '0.39550327', '0.077677499', '0.99400669', '0.9110048', '0.71641731', '0.51576918'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.1072665 0.33711167 0.71430255] [0.79884296 0.30232441 0.08682844] [0.93974406 0.52190497 0.86706013] [0.96988064 0.83398772 0.94127827] [0.21678415 0.21613395 0.9272036 ] [0.05851253 0.41501809 0.11323706] [0.69155806 0.42341191 0.87000061] [0.30684202 0.17362538 0.09850642] [0.85058312 0.94357317 0.70132427] [0.38253567 0.3440562 0.76438096] [0.11480513 0.24909497 0.73358209] [0.78974902 0.39045146 0.06945593] [0.02852378 0.51401028 0.04180752] [0.80885319 0.03180933 0.61870623] [0.09850342 0.3276775 0.20300015] [0.10476438 0.96641731 0.69375958]] spacegroup = 9 cell = [[13.76, 0, 0], [0, 11.7643, 0], [-4.7621327807513, 0, 5.491588551457]] ========================================= Step Time Energy fmax BFGS: 0 18:50:59 -174.368359 20.745223 BFGS: 1 18:51:00 -202.073859 19.189059 BFGS: 2 18:51:00 -209.005934 57.331065 BFGS: 3 18:51:00 -214.092250 36.569172 BFGS: 4 18:51:01 -217.358519 30.660458 BFGS: 5 18:51:01 -203.318252 51.476331 BFGS: 6 18:51:02 -212.639254 37.438197 BFGS: 7 18:51:02 -219.705243 29.534131 BFGS: 8 18:51:02 -228.099707 31.588971 BFGS: 9 18:51:03 -218.811722 42.039854 BFGS: 10 18:51:03 -229.864313 19.128475 BFGS: 11 18:51:04 -214.366586 46.140732 BFGS: 12 18:51:04 -228.953862 27.419615 BFGS: 13 18:51:05 -228.353903 36.667931 BFGS: 14 18:51:05 -231.216581 21.024605 BFGS: 15 18:51:06 -231.770620 8.788229 BFGS: 16 18:51:06 -231.738762 13.755371 BFGS: 17 18:51:07 -231.982546 2.847224 BFGS: 18 18:51:07 -232.009187 5.028590 BFGS: 19 18:51:07 -232.030371 4.073190 BFGS: 20 18:51:08 -232.052676 3.002180 BFGS: 21 18:51:08 -232.072810 0.588009 BFGS: 22 18:51:08 -232.078538 0.629873 BFGS: 23 18:51:09 -232.086196 0.966025 BFGS: 24 18:51:09 -232.097418 0.927187 BFGS: 25 18:51:09 -232.109979 0.530130 BFGS: 26 18:51:10 -232.112189 1.061192 BFGS: 27 18:51:10 -232.113152 0.718712 BFGS: 28 18:51:11 -232.123947 0.521326 BFGS: 29 18:51:11 -232.130647 0.721683 BFGS: 30 18:51:11 -232.132327 0.906408 BFGS: 31 18:51:12 -232.140098 0.874181 BFGS: 32 18:51:12 -232.153451 1.606657 BFGS: 33 18:51:13 -232.161992 0.548919 BFGS: 34 18:51:14 -232.168442 0.427207 BFGS: 35 18:51:14 -232.172836 0.257371 BFGS: 36 18:51:15 -232.176205 0.163051 BFGS: 37 18:51:15 -232.183178 0.414850 BFGS: 38 18:51:16 -232.189630 1.236195 BFGS: 39 18:51:16 -232.198888 1.524555 BFGS: 40 18:51:16 -232.216543 0.839386 BFGS: 41 18:51:17 -232.246024 0.735011 BFGS: 42 18:51:17 -232.268437 1.050845 BFGS: 43 18:51:18 -232.297553 1.217241 BFGS: 44 18:51:18 -232.294105 3.136406 BFGS: 45 18:51:19 -232.280746 1.457765 BFGS: 46 18:51:20 -232.311910 0.427915 BFGS: 47 18:51:20 -232.314997 0.536814 BFGS: 48 18:51:21 -232.314474 0.759476 BFGS: 49 18:51:22 -232.318665 0.452067 BFGS: 50 18:51:22 -232.331999 0.719344 BFGS: 51 18:51:23 -232.335642 0.529225 BFGS: 52 18:51:23 -232.342877 0.516973 BFGS: 53 18:51:23 -232.318001 1.577475 BFGS: 54 18:51:24 -232.323538 0.503653 BFGS: 55 18:51:24 -232.339229 0.893491 BFGS: 56 18:51:25 -232.342913 0.369630 BFGS: 57 18:51:26 -232.328666 0.537652 BFGS: 58 18:51:26 -232.339429 0.309826 BFGS: 59 18:51:26 -232.346180 0.302731 BFGS: 60 18:51:26 -232.359012 0.181618 BFGS: 61 18:51:27 -232.363731 0.447927 BFGS: 62 18:51:27 -232.359180 0.470954 BFGS: 63 18:51:27 -232.369506 0.591765 BFGS: 64 18:51:28 -232.365618 0.511833 BFGS: 65 18:51:28 -232.369638 0.798798 BFGS: 66 18:51:29 -232.373228 0.560750 BFGS: 67 18:51:29 -232.391840 1.070945 BFGS: 68 18:51:29 -232.390027 0.960320 BFGS: 69 18:51:30 -232.396945 0.607336 BFGS: 70 18:51:30 -232.416674 0.781432 BFGS: 71 18:51:31 -232.414654 0.414605 BFGS: 72 18:51:31 -232.423568 0.558003 BFGS: 73 18:51:32 -232.426060 0.310039 BFGS: 74 18:51:32 -232.422059 0.620244 BFGS: 75 18:51:33 -232.424696 0.683662 BFGS: 76 18:51:33 -232.434698 0.577241 BFGS: 77 18:51:34 -232.438540 0.374731 BFGS: 78 18:51:34 -232.435319 0.296921 BFGS: 79 18:51:35 -232.445716 0.418870 BFGS: 80 18:51:35 -232.448690 0.527143 BFGS: 81 18:51:36 -232.457346 0.859923 BFGS: 82 18:51:36 -232.463350 0.557692 BFGS: 83 18:51:36 -232.467859 0.384372 BFGS: 84 18:51:37 -232.464809 0.362861 BFGS: 85 18:51:37 -232.476260 0.363432 BFGS: 86 18:51:38 -232.479562 0.352966 BFGS: 87 18:51:38 -232.483539 0.307205 BFGS: 88 18:51:39 -232.479613 0.352061 BFGS: 89 18:51:39 -232.483192 0.627113 BFGS: 90 18:51:39 -232.486080 0.336256 BFGS: 91 18:51:40 -232.486973 1.263850 BFGS: 92 18:51:41 -232.483812 0.402189 BFGS: 93 18:51:41 -232.495134 0.330034 BFGS: 94 18:51:41 -232.496430 1.126246 BFGS: 95 18:51:42 -232.508103 0.582745 BFGS: 96 18:51:42 -232.504711 0.597516 BFGS: 97 18:51:43 -232.515418 0.617009 BFGS: 98 18:51:43 -232.519138 0.583455 BFGS: 99 18:51:43 -232.522995 0.536199 BFGS: 100 18:51:44 -232.526027 0.474664 BFGS: 101 18:51:45 -232.530241 0.555191 BFGS: 102 18:51:45 -232.536418 0.603310 BFGS: 103 18:51:46 -232.554123 1.319471 BFGS: 104 18:51:47 -232.560137 1.215085 BFGS: 105 18:51:47 -232.569192 1.091097 BFGS: 106 18:51:48 -232.574398 0.962081 BFGS: 107 18:51:48 -232.582860 1.173156 BFGS: 108 18:51:48 -232.584501 1.194321 BFGS: 109 18:51:49 -232.589638 1.141422 BFGS: 110 18:51:50 -232.598643 1.043776 BFGS: 111 18:51:50 -232.592992 0.981836 BFGS: 112 18:51:50 -232.605385 0.923612 BFGS: 113 18:51:51 -232.603070 0.864351 BFGS: 114 18:51:51 -232.608184 0.774297 BFGS: 115 18:51:51 -232.615242 0.770116 BFGS: 116 18:51:52 -232.633018 0.726036 BFGS: 117 18:51:52 -232.621324 0.391010 BFGS: 118 18:51:53 -232.627702 0.279870 BFGS: 119 18:51:53 -232.632785 0.286584 BFGS: 120 18:51:53 -232.637213 0.221176 BFGS: 121 18:51:53 -232.641931 0.294158 BFGS: 122 18:51:54 -232.646188 0.402122 BFGS: 123 18:51:54 -232.651635 0.458289 BFGS: 124 18:51:55 -232.649550 0.539597 BFGS: 125 18:51:55 -232.646186 0.436759 BFGS: 126 18:51:55 -232.654668 0.211463 BFGS: 127 18:51:56 -232.660033 0.646800 BFGS: 128 18:51:56 -232.671100 0.402186 BFGS: 129 18:51:57 -232.672115 0.172542 BFGS: 130 18:51:57 -232.674182 0.378739 BFGS: 131 18:51:57 -232.683368 0.648799 BFGS: 132 18:51:58 -232.685692 0.391620 BFGS: 133 18:51:58 -232.682355 0.316555 BFGS: 134 18:51:59 -232.692386 0.377621 BFGS: 135 18:51:59 -232.708568 0.536339 BFGS: 136 18:52:00 -232.712554 0.314979 BFGS: 137 18:52:00 -232.717211 0.245896 BFGS: 138 18:52:01 -232.715188 0.159321 BFGS: 139 18:52:01 -232.720944 0.109838 BFGS: 140 18:52:02 -232.719599 0.183772 BFGS: 141 18:52:02 -232.722575 0.164434 BFGS: 142 18:52:03 -232.711782 2.041503 BFGS: 143 18:52:03 -232.718098 0.656439 BFGS: 144 18:52:03 -232.737335 0.143353 BFGS: 145 18:52:03 -232.733000 0.165791 BFGS: 146 18:52:04 -232.725306 0.521584 BFGS: 147 18:52:04 -232.730735 0.148259 BFGS: 148 18:52:04 -232.732760 0.085358 BFGS: 149 18:52:05 -232.736635 0.222202 BFGS: 150 18:52:05 -232.741728 0.229423 BFGS: 151 18:52:05 -232.735839 0.231937 BFGS: 152 18:52:06 -232.736477 0.302196 BFGS: 153 18:52:06 -232.729862 0.808976 BFGS: 154 18:52:06 -232.753402 0.350854 BFGS: 155 18:52:07 -232.743978 0.122771 BFGS: 156 18:52:07 -232.739884 0.326099 BFGS: 157 18:52:08 -232.743642 0.210773 BFGS: 158 18:52:08 -232.753222 0.151937 BFGS: 159 18:52:09 -232.741750 0.270109 BFGS: 160 18:52:09 -232.750115 0.309410 BFGS: 161 18:52:09 -232.764582 0.309375 BFGS: 162 18:52:10 -232.759047 0.299611 BFGS: 163 18:52:10 -232.762007 0.335670 BFGS: 164 18:52:10 -232.757626 0.245179 BFGS: 165 18:52:11 -232.759662 0.207048 BFGS: 166 18:52:11 -232.761913 0.233164 BFGS: 167 18:52:12 -232.763962 0.249476 BFGS: 168 18:52:12 -232.766134 0.244847 BFGS: 169 18:52:13 -232.768097 0.251610 BFGS: 170 18:52:13 -232.770931 0.331581 BFGS: 171 18:52:14 -232.772853 0.279681 BFGS: 172 18:52:14 -232.774991 0.408295 BFGS: 173 18:52:14 -232.776827 0.324089 BFGS: 174 18:52:15 -232.785305 0.406407 BFGS: 175 18:52:15 -232.786992 0.374065 BFGS: 176 18:52:16 -232.788739 0.372886 BFGS: 177 18:52:16 -232.790489 0.364296 BFGS: 178 18:52:16 -232.792245 0.361613 BFGS: 179 18:52:17 -232.793988 0.358018 BFGS: 180 18:52:17 -232.795719 0.358345 BFGS: 181 18:52:17 -232.797422 0.357040 BFGS: 182 18:52:18 -232.799101 0.350084 BFGS: 183 18:52:18 -232.800736 0.342912 BFGS: 184 18:52:18 -232.800809 0.323969 BFGS: 185 18:52:19 -232.803553 0.808699 BFGS: 186 18:52:19 -232.799601 0.507078 BFGS: 187 18:52:20 -232.801347 0.686336 BFGS: 188 18:52:20 -232.803693 0.368835 BFGS: 189 18:52:21 -232.812066 0.228425 BFGS: 190 18:52:21 -232.815774 0.611704 BFGS: 191 18:52:21 -232.825356 0.339530 BFGS: 192 18:52:21 -232.827855 0.492201 BFGS: 193 18:52:22 -232.824853 0.589938 BFGS: 194 18:52:22 -232.830893 0.311353 BFGS: 195 18:52:22 -232.829329 0.204740 BFGS: 196 18:52:23 -232.830871 0.188537 BFGS: 197 18:52:23 -232.837144 0.318140 BFGS: 198 18:52:24 -232.839390 0.509137 BFGS: 199 18:52:24 -232.841939 0.606469 BFGS: 200 18:52:25 -232.837923 0.646264 BFGS: 201 18:52:25 -232.847819 0.643957 BFGS: 202 18:52:26 -232.843519 0.668631 BFGS: 203 18:52:26 -232.838266 0.621911 BFGS: 204 18:52:27 -232.847819 0.560087 BFGS: 205 18:52:27 -232.843746 0.519905 BFGS: 206 18:52:27 -232.852307 0.465454 BFGS: 207 18:52:28 -232.853814 0.467619 BFGS: 208 18:52:28 -232.856586 0.481415 BFGS: 209 18:52:29 -232.858389 0.519819 BFGS: 210 18:52:29 -232.861168 0.545327 BFGS: 211 18:52:29 -232.856516 0.583367 BFGS: 212 18:52:30 -232.865057 0.616289 BFGS: 213 18:52:30 -232.860920 0.639921 BFGS: 214 18:52:31 -232.869469 0.662272 BFGS: 215 18:52:31 -232.865282 0.682475 BFGS: 216 18:52:31 -232.874296 0.696127 BFGS: 217 18:52:32 -232.875977 0.709830 BFGS: 218 18:52:32 -232.871737 0.720419 BFGS: 219 18:52:33 -232.874318 0.728625 BFGS: 220 18:52:33 -232.875068 0.734222 BFGS: 221 18:52:34 -232.877028 0.774913 BFGS: 222 18:52:34 -232.878980 0.789064 BFGS: 223 18:52:34 -232.874623 0.778578 BFGS: 224 18:52:35 -232.882996 0.776903 BFGS: 225 18:52:35 -232.878659 0.762429 BFGS: 226 18:52:36 -232.887234 0.727449 BFGS: 227 18:52:36 -232.882973 0.720345 BFGS: 228 18:52:37 -232.885101 0.692731 BFGS: 229 18:52:38 -232.894280 0.677397 BFGS: 230 18:52:38 -232.895936 0.710427 BFGS: 231 18:52:38 -232.896640 0.702759 BFGS: 232 18:52:39 -232.898415 0.667565 BFGS: 233 18:52:39 -232.900121 0.635340 BFGS: 234 18:52:40 -232.901791 0.602400 BFGS: 235 18:52:40 -232.903418 0.568102 BFGS: 236 18:52:40 -232.905089 0.520940 BFGS: 237 18:52:41 -232.906716 0.486187 BFGS: 238 18:52:41 -232.908335 0.445307 BFGS: 239 18:52:41 -232.909931 0.407562 BFGS: 240 18:52:42 -232.911522 0.365264 BFGS: 241 18:52:42 -232.913091 0.326195 BFGS: 242 18:52:43 -232.915108 0.282074 BFGS: 243 18:52:43 -232.916156 0.253069 BFGS: 244 18:52:44 -232.917720 0.213602 BFGS: 245 18:52:44 -232.919217 0.197122 BFGS: 246 18:52:44 -232.917518 0.178401 BFGS: 247 18:52:45 -232.919429 0.188915 BFGS: 248 18:52:45 -232.920734 0.181017 BFGS: 249 18:52:45 -232.932452 0.208354 BFGS: 250 18:52:46 -232.930463 0.201203 BFGS: 251 18:52:46 -232.931646 0.247684 BFGS: 252 18:52:47 -232.939135 0.258372 BFGS: 253 18:52:47 -232.934191 0.325211 BFGS: 254 18:52:47 -232.942224 0.358887 BFGS: 255 18:52:48 -232.943079 0.395996 BFGS: 256 18:52:48 -232.945064 0.455224 BFGS: 257 18:52:49 -232.946026 0.479593 BFGS: 258 18:52:49 -232.947679 0.533276 BFGS: 259 18:52:49 -232.949912 0.562338 BFGS: 260 18:52:50 -232.951197 0.590812 BFGS: 261 18:52:50 -232.953201 0.624340 BFGS: 262 18:52:50 -232.955344 0.641062 BFGS: 263 18:52:51 -232.958189 0.654007 BFGS: 264 18:52:51 -232.960057 0.652638 BFGS: 265 18:52:52 -232.962784 0.659182 BFGS: 266 18:52:52 -232.965665 0.633263 BFGS: 267 18:52:53 -232.968870 0.604499 BFGS: 268 18:52:53 -232.972297 0.545679 BFGS: 269 18:52:53 -232.975663 0.511804 BFGS: 270 18:52:54 -232.979591 0.507975 BFGS: 271 18:52:54 -232.983795 0.461138 BFGS: 272 18:52:55 -232.988604 0.375666 BFGS: 273 18:52:56 -232.994402 0.647745 BFGS: 274 18:52:56 -232.989872 0.355198 BFGS: 275 18:52:56 -232.993171 0.711920 BFGS: 276 18:52:57 -232.996969 0.413519 BFGS: 277 18:52:57 -233.008485 0.500046 BFGS: 278 18:52:58 -233.006039 0.497553 BFGS: 279 18:52:58 -233.007440 0.362110 BFGS: 280 18:52:59 -233.009727 0.210965 BFGS: 281 18:52:59 -233.011400 0.252437 BFGS: 282 18:52:59 -233.013271 0.288627 BFGS: 283 18:53:00 -233.015025 0.400434 BFGS: 284 18:53:00 -233.015822 0.382751 BFGS: 285 18:53:01 -233.017812 0.221963 BFGS: 286 18:53:01 -233.021422 0.336841 BFGS: 287 18:53:01 -233.023752 0.740739 BFGS: 288 18:53:02 -233.025262 0.483550 BFGS: 289 18:53:02 -233.032746 0.340838 BFGS: 290 18:53:03 -233.027959 0.274830 BFGS: 291 18:53:03 -233.029204 0.154790 BFGS: 292 18:53:03 -233.036902 0.308337 BFGS: 293 18:53:04 -233.036834 0.323533 BFGS: 294 18:53:04 -233.030854 0.290193 BFGS: 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-233.313251 0.061851 BFGS: 9853 19:41:16 -233.329994 0.225877 BFGS: 9854 19:41:16 -233.314674 0.037608 BFGS: 9855 19:41:16 -233.314413 0.071848 BFGS: 9856 19:41:16 -233.314459 0.066926 BFGS: 9857 19:41:17 -233.313103 0.071227 BFGS: 9858 19:41:17 -233.313257 0.061644 BFGS: 9859 19:41:18 -233.329892 0.254326 BFGS: 9860 19:41:18 -233.314680 0.034952 BFGS: 9861 19:41:19 -233.314405 0.072385 BFGS: 9862 19:41:19 -233.314450 0.070003 BFGS: 9863 19:41:19 -233.312958 0.058770 BFGS: 9864 19:41:20 -233.313214 0.072315 BFGS: 9865 19:41:20 -233.329900 0.252982 BFGS: 9866 19:41:20 -233.314666 0.040074 BFGS: 9867 19:41:20 -233.314410 0.072292 BFGS: 9868 19:41:21 -233.314680 0.034160 BFGS: 9869 19:41:21 -233.314451 0.069695 BFGS: 9870 19:41:21 -233.309001 0.062630 BFGS: 9871 19:41:21 -233.314675 0.038172 BFGS: 9872 19:41:22 -233.314679 0.036056 BFGS: 9873 19:41:22 -233.317806 0.071843 BFGS: 9874 19:41:23 -233.314447 0.070602 BFGS: 9875 19:41:23 -233.313083 0.084460 BFGS: 9876 19:41:23 -233.313262 0.070181 BFGS: 9877 19:41:24 -233.329861 0.316661 BFGS: 9878 19:41:24 -233.314458 0.069257 BFGS: 9879 19:41:24 -233.313139 0.090077 BFGS: 9880 19:41:25 -233.313273 0.066717 BFGS: 9881 19:41:25 -233.329869 0.310345 BFGS: 9882 19:41:26 -233.314451 0.070071 BFGS: 9883 19:41:26 -233.313135 0.091755 BFGS: 9884 19:41:26 -233.313272 0.066568 BFGS: 9885 19:41:26 -233.329854 0.317056 BFGS: 9886 19:41:27 -233.314450 0.070016 BFGS: 9887 19:41:27 -233.313130 0.092577 BFGS: 9888 19:41:27 -233.313271 0.066531 BFGS: 9889 19:41:28 -233.329841 0.322357 BFGS: 9890 19:41:28 -233.314450 0.069869 BFGS: 9891 19:41:29 -233.313127 0.092813 BFGS: 9892 19:41:29 -233.313269 0.066316 BFGS: 9893 19:41:29 -233.329831 0.326021 BFGS: 9894 19:41:30 -233.314450 0.069697 BFGS: 9895 19:41:30 -233.313124 0.092641 BFGS: 9896 19:41:30 -233.313268 0.065943 BFGS: 9897 19:41:31 -233.329823 0.328404 BFGS: 9898 19:41:31 -233.314450 0.069511 BFGS: 9899 19:41:32 -233.313122 0.092185 BFGS: 9900 19:41:32 -233.313266 0.065467 BFGS: 9901 19:41:32 -233.329816 0.329893 BFGS: 9902 19:41:32 -233.314450 0.069316 BFGS: 9903 19:41:33 -233.313120 0.091532 BFGS: 9904 19:41:33 -233.313265 0.064929 BFGS: 9905 19:41:33 -233.329811 0.330780 BFGS: 9906 19:41:34 -233.314450 0.069114 BFGS: 9907 19:41:34 -233.313118 0.090744 BFGS: 9908 19:41:34 -233.313264 0.064359 BFGS: 9909 19:41:34 -233.329815 0.327310 BFGS: 9910 19:41:35 -233.314451 0.068865 BFGS: 9911 19:41:35 -233.313116 0.089923 BFGS: 9912 19:41:36 -233.313263 0.063673 BFGS: 9913 19:41:36 -233.329806 0.330214 BFGS: 9914 19:41:36 -233.314451 0.068780 BFGS: 9915 19:41:37 -233.313114 0.089119 BFGS: 9916 19:41:37 -233.313262 0.063038 BFGS: 9917 19:41:37 -233.329798 0.332633 BFGS: 9918 19:41:38 -233.314451 0.068721 BFGS: 9919 19:41:38 -233.313112 0.088318 BFGS: 9920 19:41:38 -233.313262 0.062472 BFGS: 9921 19:41:38 -233.329790 0.334772 BFGS: 9922 19:41:39 -233.314451 0.068668 BFGS: 9923 19:41:39 -233.313110 0.087510 BFGS: 9924 19:41:39 -233.313261 0.061838 BFGS: 9925 19:41:39 -233.329780 0.337395 BFGS: 9926 19:41:39 -233.314451 0.068638 BFGS: 9927 19:41:40 -233.313108 0.086394 BFGS: 9928 19:41:40 -233.313260 0.061256 BFGS: 9929 19:41:41 -233.329775 0.337747 BFGS: 9930 19:41:41 -233.314451 0.068569 BFGS: 9931 19:41:41 -233.313107 0.085309 BFGS: 9932 19:41:42 -233.313259 0.060728 BFGS: 9933 19:41:42 -233.329770 0.338072 BFGS: 9934 19:41:43 -233.314451 0.068503 BFGS: 9935 19:41:44 -233.313105 0.084252 BFGS: 9936 19:41:44 -233.313258 0.060239 BFGS: 9937 19:41:44 -233.329765 0.338369 BFGS: 9938 19:41:45 -233.314450 0.068443 BFGS: 9939 19:41:45 -233.313103 0.083219 BFGS: 9940 19:41:45 -233.313258 0.059785 BFGS: 9941 19:41:46 -233.329759 0.338640 BFGS: 9942 19:41:46 -233.314450 0.068389 BFGS: 9943 19:41:46 -233.313101 0.082208 BFGS: 9944 19:41:47 -233.313257 0.059359 BFGS: 9945 19:41:47 -233.329754 0.338886 BFGS: 9946 19:41:48 -233.314450 0.068314 BFGS: 9947 19:41:48 -233.313100 0.081111 BFGS: 9948 19:41:48 -233.313256 0.058926 BFGS: 9949 19:41:48 -233.329749 0.338691 BFGS: 9950 19:41:48 -233.314450 0.068253 BFGS: 9951 19:41:49 -233.313098 0.080041 BFGS: 9952 19:41:49 -233.313256 0.058515 BFGS: 9953 19:41:49 -233.329744 0.338509 BFGS: 9954 19:41:50 -233.314450 0.068196 BFGS: 9955 19:41:50 -233.313097 0.078998 BFGS: 9956 19:41:50 -233.313255 0.058122 BFGS: 9957 19:41:51 -233.329739 0.338323 BFGS: 9958 19:41:51 -233.314450 0.068143 BFGS: 9959 19:41:51 -233.313095 0.077980 BFGS: 9960 19:41:52 -233.313254 0.057746 BFGS: 9961 19:41:52 -233.329735 0.338134 BFGS: 9962 19:41:52 -233.314450 0.068095 BFGS: 9963 19:41:52 -233.313094 0.076987 BFGS: 9964 19:41:52 -233.313253 0.057386 BFGS: 9965 19:41:52 -233.329730 0.337940 BFGS: 9966 19:41:52 -233.314450 0.068052 BFGS: 9967 19:41:53 -233.313092 0.076017 BFGS: 9968 19:41:53 -233.313253 0.057039 BFGS: 9969 19:41:53 -233.329725 0.337740 BFGS: 9970 19:41:53 -233.314450 0.068011 BFGS: 9971 19:41:54 -233.313091 0.075069 BFGS: 9972 19:41:54 -233.313252 0.056704 BFGS: 9973 19:41:54 -233.329720 0.337534 BFGS: 9974 19:41:55 -233.314450 0.067974 BFGS: 9975 19:41:55 -233.313089 0.074141 BFGS: 9976 19:41:55 -233.313251 0.056381 BFGS: 9977 19:41:55 -233.329715 0.337322 BFGS: 9978 19:41:55 -233.314450 0.067940 BFGS: 9979 19:41:56 -233.313087 0.073233 BFGS: 9980 19:41:56 -233.313251 0.056069 BFGS: 9981 19:41:57 -233.329711 0.337102 BFGS: 9982 19:41:57 -233.314450 0.067909 BFGS: 9983 19:41:57 -233.313086 0.072342 BFGS: 9984 19:41:57 -233.313250 0.055766 BFGS: 9985 19:41:58 -233.329706 0.336875 BFGS: 9986 19:41:58 -233.314449 0.067880 BFGS: 9987 19:41:59 -233.313084 0.071469 BFGS: 9988 19:42:00 -233.313249 0.055471 BFGS: 9989 19:42:00 -233.329701 0.336640 BFGS: 9990 19:42:01 -233.314449 0.067853 BFGS: 9991 19:42:01 -233.313082 0.070612 BFGS: 9992 19:42:01 -233.313248 0.055185 BFGS: 9993 19:42:02 -233.329696 0.336399 BFGS: 9994 19:42:02 -233.314449 0.067828 BFGS: 9995 19:42:03 -233.313080 0.069771 BFGS: 9996 19:42:03 -233.313248 0.054905 BFGS: 9997 19:42:03 -233.329692 0.336150 BFGS: 9998 19:42:03 -233.314449 0.067806 BFGS: 9999 19:42:04 -233.313078 0.068944 BFGS: 10000 19:42:04 -233.313247 0.054633 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.037714151025743624 eV/Angstrom Maximum stress component: 0.0005313304114072904 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', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.07958847 0.30837066 0.79860978] [0.07958847 0.69162934 0.29860978] [0.57958847 0.80837066 0.79860978] [0.57958847 0.19162934 0.29860978] [0.77020283 0.28219134 0.14122883] [0.77020283 0.71780866 0.64122883] [0.27020283 0.78219134 0.14122883] [0.27020283 0.21780866 0.64122883] [0.96154226 0.54836056 0.82681804] [0.96154226 0.45163944 0.32681804] [0.46154226 0.04836056 0.82681804] [0.46154226 0.95163944 0.32681804] [0.01699328 0.89742871 0.87556643] [0.01699328 0.10257129 0.37556643] [0.51699328 0.39742871 0.87556643] [0.51699328 0.60257129 0.37556643] [0.24186352 0.25079989 0.96203512] [0.24186352 0.74920011 0.46203512] [0.74186352 0.75079989 0.96203512] [0.74186352 0.24920011 0.46203512] [0.01631945 0.41294314 0.04415975] [0.01631945 0.58705686 0.54415975] [0.51631945 0.91294314 0.04415975] [0.51631945 0.08705686 0.54415975] [0.70388062 0.40655929 0.89774779] [0.70388062 0.59344071 0.39774779] [0.20388062 0.90655929 0.89774779] [0.20388062 0.09344071 0.39774779] [0.34415054 0.22270401 0.11292195] [0.34415054 0.77729599 0.61292195] [0.84415054 0.72270401 0.11292195] [0.84415054 0.27729599 0.61292195] [0.84803044 0.9302898 0.69290717] [0.84803044 0.0697102 0.19290717] [0.34803044 0.4302898 0.69290717] [0.34803044 0.5697102 0.19290717] [0.44658383 0.36829006 0.85726617] [0.44658383 0.63170994 0.35726617] [0.94658383 0.86829006 0.85726617] [0.94658383 0.13170994 0.35726617] [0.133906 0.27442111 0.76200815] [0.133906 0.72557889 0.26200815] [0.633906 0.77442111 0.76200815] [0.633906 0.22557889 0.26200815] [0.79237837 0.33202525 0.05501435] [0.79237837 0.66797475 0.55501435] [0.29237837 0.83202525 0.05501435] [0.29237837 0.16797475 0.55501435] [0.97123801 0.52666967 0.97484554] [0.97123801 0.47333033 0.47484554] [0.47123801 0.02666967 0.97484554] [0.47123801 0.97333033 0.47484554] [0.74907165 0.97239836 0.55479984] [0.74907165 0.02760164 0.05479984] [0.24907165 0.47239836 0.55479984] [0.24907165 0.52760164 0.05479984] [0.05465638 0.31505364 0.14180474] [0.05465638 0.68494636 0.64180474] [0.55465638 0.81505364 0.14180474] [0.55465638 0.18494636 0.64180474] [0.13734298 0.98019788 0.74670018] [0.13734298 0.01980212 0.24670018] [0.63734298 0.48019788 0.74670018] [0.63734298 0.51980212 0.24670018]] cellpar = Cell([[12.31391247076493, -4.0582380914967013e-16, 1.7181449003111078], [1.1042832923567796e-15, 10.852354141670466, -1.854951298106963e-16], [-3.644537359691895, -1.0619791003713872e-15, 4.914642075699413]]) forces = [[-1.70989350e-03 5.98506129e-04 -5.36379855e-04] [-1.70989350e-03 -5.98506129e-04 -5.36379855e-04] [-1.70989350e-03 5.98506129e-04 -5.36379855e-04] [-1.70989350e-03 -5.98506129e-04 -5.36379855e-04] [-2.22255741e-02 -8.11678519e-03 2.44620010e-02] [-2.22255741e-02 8.11678519e-03 2.44620010e-02] [-2.22255741e-02 -8.11678519e-03 2.44620010e-02] [-2.22255741e-02 8.11678519e-03 2.44620010e-02] [ 1.00106175e-04 1.64742817e-04 -1.48867512e-04] [ 1.00106175e-04 -1.64742817e-04 -1.48867512e-04] [ 1.00106175e-04 1.64742817e-04 -1.48867512e-04] [ 1.00106175e-04 -1.64742817e-04 -1.48867512e-04] [ 1.29553442e-03 1.18739182e-05 8.02320037e-04] [ 1.29553442e-03 -1.18739182e-05 8.02320037e-04] [ 1.29553442e-03 1.18739182e-05 8.02320037e-04] [ 1.29553442e-03 -1.18739182e-05 8.02320037e-04] [ 2.28940547e-02 -5.45411847e-03 -1.72787749e-02] [ 2.28940547e-02 5.45411847e-03 -1.72787749e-02] [ 2.28940547e-02 -5.45411847e-03 -1.72787749e-02] [ 2.28940547e-02 5.45411847e-03 -1.72787749e-02] [ 5.31546743e-04 4.93937106e-04 -5.34488992e-04] [ 5.31546743e-04 -4.93937106e-04 -5.34488992e-04] [ 5.31546743e-04 4.93937106e-04 -5.34488992e-04] [ 5.31546743e-04 -4.93937106e-04 -5.34488992e-04] [ 1.87036685e-03 -3.59317554e-03 4.00341167e-03] [ 1.87036685e-03 3.59317554e-03 4.00341167e-03] [ 1.87036685e-03 -3.59317554e-03 4.00341167e-03] [ 1.87036685e-03 3.59317554e-03 4.00341167e-03] [ 1.36542091e-02 2.88263983e-04 8.18317560e-03] [ 1.36542091e-02 -2.88263983e-04 8.18317560e-03] [ 1.36542091e-02 2.88263983e-04 8.18317560e-03] [ 1.36542091e-02 -2.88263983e-04 8.18317560e-03] [ 9.17250157e-03 -3.28885565e-03 8.67490677e-03] [ 9.17250157e-03 3.28885565e-03 8.67490677e-03] [ 9.17250157e-03 -3.28885565e-03 8.67490677e-03] [ 9.17250157e-03 3.28885565e-03 8.67490677e-03] [ 1.38482328e-02 -3.74242646e-02 3.38811627e-02] [ 1.38482328e-02 3.74242646e-02 3.38811627e-02] [ 1.38482328e-02 -3.74242646e-02 3.38811627e-02] [ 1.38482328e-02 3.74242646e-02 3.38811627e-02] [-1.86064413e-02 1.15223759e-02 -3.77141510e-02] [-1.86064413e-02 -1.15223759e-02 -3.77141510e-02] [-1.86064413e-02 1.15223759e-02 -3.77141510e-02] [-1.86064413e-02 -1.15223759e-02 -3.77141510e-02] [-3.52874447e-04 -2.51023621e-02 -9.58404563e-03] [-3.52874447e-04 2.51023621e-02 -9.58404563e-03] [-3.52874447e-04 -2.51023621e-02 -9.58404563e-03] [-3.52874447e-04 2.51023621e-02 -9.58404563e-03] [ 1.16372137e-02 6.48479350e-03 3.13342874e-02] [ 1.16372137e-02 -6.48479350e-03 3.13342874e-02] [ 1.16372137e-02 6.48479350e-03 3.13342874e-02] [ 1.16372137e-02 -6.48479350e-03 3.13342874e-02] [-2.88471922e-02 2.17894889e-02 -3.72856943e-02] [-2.88471922e-02 -2.17894889e-02 -3.72856943e-02] [-2.88471922e-02 2.17894889e-02 -3.72856943e-02] [-2.88471922e-02 -2.17894889e-02 -3.72856943e-02] [ 6.95104163e-04 -5.09985450e-03 2.61227477e-03] [ 6.95104163e-04 5.09985450e-03 2.61227477e-03] [ 6.95104163e-04 -5.09985450e-03 2.61227477e-03] [ 6.95104163e-04 5.09985450e-03 2.61227477e-03] [-3.95689457e-03 9.96661020e-03 -1.08711377e-02] [-3.95689457e-03 -9.96661020e-03 -1.08711377e-02] [-3.95689457e-03 9.96661020e-03 -1.08711377e-02] [-3.95689457e-03 -9.96661020e-03 -1.08711377e-02]] stress = [ 2.41478028e-05 -8.55582952e-06 -3.50652926e-04 -6.88435142e-20 -5.31330411e-04 -4.23366199e-20] energy per atom = -3.5794457671273614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0