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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 19:56:52 -212.163893 18.485779 BFGS: 1 19:56:53 -235.135119 11.667624 BFGS: 2 19:56:53 -238.366510 55.737266 BFGS: 3 19:56:53 -251.523706 29.634102 BFGS: 4 19:56:53 -250.183798 50.721624 BFGS: 5 19:56:53 -234.836261 38.280187 BFGS: 6 19:56:53 -240.407181 30.834994 BFGS: 7 19:56:53 -237.734870 30.170464 BFGS: 8 19:56:54 -243.195247 24.391862 BFGS: 9 19:56:54 -250.948967 45.281428 BFGS: 10 19:56:55 -251.581161 28.345002 BFGS: 11 19:56:56 -247.639051 48.365234 BFGS: 12 19:56:56 -251.523298 30.398696 BFGS: 13 19:56:57 -247.040477 47.575496 BFGS: 14 19:56:58 -243.485181 26.887091 BFGS: 15 19:56:58 -254.983210 37.287251 BFGS: 16 19:56:59 -252.439193 34.229855 BFGS: 17 19:57:00 -258.433411 44.048985 BFGS: 18 19:57:01 -254.407447 34.204802 BFGS: 19 19:57:01 -256.273813 34.563337 BFGS: 20 19:57:02 -255.313918 37.923558 BFGS: 21 19:57:02 -259.264204 30.859443 BFGS: 22 19:57:03 -260.336793 11.456708 BFGS: 23 19:57:03 -260.620775 15.847698 BFGS: 24 19:57:03 -260.923511 3.194935 BFGS: 25 19:57:04 -261.090399 2.334586 BFGS: 26 19:57:04 -261.258701 4.759271 BFGS: 27 19:57:06 -261.325315 1.523368 BFGS: 28 19:57:06 -261.419667 4.690658 BFGS: 29 19:57:06 -261.504246 3.608116 BFGS: 30 19:57:07 -261.596069 2.233101 BFGS: 31 19:57:08 -261.713977 2.983040 BFGS: 32 19:57:09 -261.769543 2.507559 BFGS: 33 19:57:09 -261.826760 5.359670 BFGS: 34 19:57:10 -261.876216 2.423533 BFGS: 35 19:57:10 -261.932869 4.922096 BFGS: 36 19:57:11 -261.951803 2.429994 BFGS: 37 19:57:11 -261.998271 1.030021 BFGS: 38 19:57:12 -262.019475 3.565280 BFGS: 39 19:57:13 -262.029060 1.149218 BFGS: 40 19:57:13 -262.033620 0.223713 BFGS: 41 19:57:14 -262.038530 0.399468 BFGS: 42 19:57:14 -262.045396 0.913231 BFGS: 43 19:57:15 -262.059137 1.475702 BFGS: 44 19:57:16 -262.077825 1.832087 BFGS: 45 19:57:17 -262.097493 1.937559 BFGS: 46 19:57:17 -262.118787 1.898950 BFGS: 47 19:57:18 -262.141428 1.732458 BFGS: 48 19:57:19 -262.164560 1.462176 BFGS: 49 19:57:19 -262.187958 1.113323 BFGS: 50 19:57:20 -262.210773 1.139708 BFGS: 51 19:57:20 -262.232239 1.126527 BFGS: 52 19:57:21 -262.251626 1.096363 BFGS: 53 19:57:23 -262.270116 1.086745 BFGS: 54 19:57:23 -262.286991 1.176906 BFGS: 55 19:57:24 -262.301013 1.231721 BFGS: 56 19:57:24 -262.315007 1.156429 BFGS: 57 19:57:24 -262.327385 1.242818 BFGS: 58 19:57:25 -262.338744 0.898105 BFGS: 59 19:57:25 -262.347891 1.260268 BFGS: 60 19:57:26 -262.359010 0.471562 BFGS: 61 19:57:26 -262.367169 0.595004 BFGS: 62 19:57:27 -262.376128 0.583064 BFGS: 63 19:57:27 -262.385020 0.371864 BFGS: 64 19:57:28 -262.394545 0.483632 BFGS: 65 19:57:28 -262.405152 0.481713 BFGS: 66 19:57:29 -262.414041 0.485373 BFGS: 67 19:57:29 -262.424693 0.719519 BFGS: 68 19:57:30 -262.435299 0.729336 BFGS: 69 19:57:30 -262.447377 1.246441 BFGS: 70 19:57:31 -262.459955 0.457670 BFGS: 71 19:57:31 -262.474078 4.272453 BFGS: 72 19:57:32 -262.490663 1.075039 BFGS: 73 19:57:32 -262.518020 1.663866 BFGS: 74 19:57:33 -262.532448 5.256576 BFGS: 75 19:57:33 -262.561151 2.500795 BFGS: 76 19:57:34 -262.569686 0.915515 BFGS: 77 19:57:34 -262.577654 1.095816 BFGS: 78 19:57:35 -262.581123 0.773448 BFGS: 79 19:57:36 -262.583155 0.368986 BFGS: 80 19:57:36 -262.584476 0.318330 BFGS: 81 19:57:37 -262.583087 0.333807 BFGS: 82 19:57:38 -262.586371 0.607717 BFGS: 83 19:57:38 -262.590244 0.774542 BFGS: 84 19:57:39 -262.595515 0.634003 BFGS: 85 19:57:40 -262.603169 0.887685 BFGS: 86 19:57:40 -262.610485 0.996390 BFGS: 87 19:57:41 -262.624751 1.985233 BFGS: 88 19:57:41 -262.635549 0.736079 BFGS: 89 19:57:41 -262.644779 1.954300 BFGS: 90 19:57:42 -262.647816 1.564212 BFGS: 91 19:57:43 -262.655202 2.242389 BFGS: 92 19:57:43 -262.657111 1.968092 BFGS: 93 19:57:44 -262.660654 0.855750 BFGS: 94 19:57:44 -262.663697 1.431709 BFGS: 95 19:57:46 -262.666324 0.789265 BFGS: 96 19:57:48 -262.671212 0.904417 BFGS: 97 19:57:49 -262.674640 0.728980 BFGS: 98 19:57:50 -262.678902 1.214748 BFGS: 99 19:57:51 -262.683145 0.514011 BFGS: 100 19:57:52 -262.686458 0.660646 BFGS: 101 19:57:53 -262.691147 0.158895 BFGS: 102 19:57:53 -262.693202 1.266525 BFGS: 103 19:57:54 -262.694358 0.631396 BFGS: 104 19:57:55 -262.697274 0.509706 BFGS: 105 19:57:56 -262.699950 0.749568 BFGS: 106 19:57:56 -262.704382 0.571969 BFGS: 107 19:57:57 -262.708740 0.808837 BFGS: 108 19:57:57 -262.713168 0.979230 BFGS: 109 19:57:58 -262.719803 0.815006 BFGS: 110 19:57:59 -262.723068 0.952256 BFGS: 111 19:58:00 -262.732461 1.005795 BFGS: 112 19:58:00 -262.735397 1.138198 BFGS: 113 19:58:01 -262.741429 0.795597 BFGS: 114 19:58:02 -262.745372 1.520631 BFGS: 115 19:58:02 -262.753302 0.691811 BFGS: 116 19:58:03 -262.760972 0.934715 BFGS: 117 19:58:04 -262.768424 0.399533 BFGS: 118 19:58:04 -262.770312 1.243515 BFGS: 119 19:58:05 -262.768956 2.337547 BFGS: 120 19:58:05 -262.773287 0.361018 BFGS: 121 19:58:06 -262.774283 0.479522 BFGS: 122 19:58:06 -262.776073 0.287415 BFGS: 123 19:58:06 -262.777586 0.695443 BFGS: 124 19:58:07 -262.779562 0.283158 BFGS: 125 19:58:07 -262.779921 0.383170 BFGS: 126 19:58:08 -262.785397 0.791141 BFGS: 127 19:58:08 -262.786052 1.652651 BFGS: 128 19:58:09 -262.788756 0.661114 BFGS: 129 19:58:10 -262.790776 0.671528 BFGS: 130 19:58:11 -262.793929 0.406158 BFGS: 131 19:58:11 -262.798335 0.337212 BFGS: 132 19:58:12 -262.801295 0.981146 BFGS: 133 19:58:13 -262.803256 0.290160 BFGS: 134 19:58:13 -262.804865 0.717722 BFGS: 135 19:58:14 -262.807072 0.425503 BFGS: 136 19:58:14 -262.810074 0.320272 BFGS: 137 19:58:15 -262.813286 0.320914 BFGS: 138 19:58:15 -262.814956 0.678139 BFGS: 139 19:58:16 -262.818069 0.941512 BFGS: 140 19:58:16 -262.817502 1.036088 BFGS: 141 19:58:17 -262.822048 0.890245 BFGS: 142 19:58:18 -262.825488 0.607512 BFGS: 143 19:58:20 -262.829351 0.624012 BFGS: 144 19:58:20 -262.831088 0.361000 BFGS: 145 19:58:21 -262.832580 0.434830 BFGS: 146 19:58:23 -262.833900 0.384001 BFGS: 147 19:58:23 -262.836784 0.386754 BFGS: 148 19:58:24 -262.838425 0.422802 BFGS: 149 19:58:25 -262.840176 0.295864 BFGS: 150 19:58:25 -262.842153 0.509864 BFGS: 151 19:58:26 -262.846515 0.508523 BFGS: 152 19:58:26 -262.847626 0.527331 BFGS: 153 19:58:27 -262.848940 0.486481 BFGS: 154 19:58:27 -262.852304 0.163398 BFGS: 155 19:58:27 -262.854670 0.201383 BFGS: 156 19:58:28 -262.855650 0.395617 BFGS: 157 19:58:28 -262.855090 0.458676 BFGS: 158 19:58:29 -262.855871 0.403905 BFGS: 159 19:58:30 -262.853990 0.370864 BFGS: 160 19:58:30 -262.854519 0.262785 BFGS: 161 19:58:31 -262.855111 0.197198 BFGS: 162 19:58:32 -262.855797 0.134551 BFGS: 163 19:58:32 -262.856598 0.178967 BFGS: 164 19:58:33 -262.857024 0.135122 BFGS: 165 19:58:34 -262.857818 0.310353 BFGS: 166 19:58:35 -262.858207 0.439119 BFGS: 167 19:58:35 -262.858875 0.267662 BFGS: 168 19:58:35 -262.859222 0.404798 BFGS: 169 19:58:36 -262.859714 0.277871 BFGS: 170 19:58:36 -262.860225 0.392000 BFGS: 171 19:58:38 -262.861536 0.873402 BFGS: 172 19:58:39 -262.864056 1.255261 BFGS: 173 19:58:39 -262.866118 1.347913 BFGS: 174 19:58:39 -262.869634 1.229710 BFGS: 175 19:58:40 -262.871255 1.064656 BFGS: 176 19:58:40 -262.871929 0.558726 BFGS: 177 19:58:41 -262.872707 0.586305 BFGS: 178 19:58:41 -262.873002 0.223755 BFGS: 179 19:58:42 -262.873164 0.516893 BFGS: 180 19:58:43 -262.873570 0.135263 BFGS: 181 19:58:44 -262.873808 0.198156 BFGS: 182 19:58:45 -262.874182 0.330419 BFGS: 183 19:58:45 -262.875419 0.246581 BFGS: 184 19:58:46 -262.876147 0.200068 BFGS: 185 19:58:46 -262.877216 0.256705 BFGS: 186 19:58:47 -262.877792 0.139147 BFGS: 187 19:58:48 -262.878687 0.477212 BFGS: 188 19:58:48 -262.881077 0.323478 BFGS: 189 19:58:49 -262.882253 0.139727 BFGS: 190 19:58:49 -262.879571 0.374565 BFGS: 191 19:58:50 -262.881171 0.322352 BFGS: 192 19:58:50 -262.885720 0.411825 BFGS: 193 19:58:50 -262.887286 0.362576 BFGS: 194 19:58:51 -262.889388 0.637741 BFGS: 195 19:58:52 -262.892543 0.462803 BFGS: 196 19:58:52 -262.896278 0.316622 BFGS: 197 19:58:52 -262.896592 0.616835 BFGS: 198 19:58:53 -262.896951 0.296169 BFGS: 199 19:58:53 -262.897233 0.128484 BFGS: 200 19:58:54 -262.897485 0.258658 BFGS: 201 19:58:54 -262.895265 0.234440 BFGS: 202 19:58:55 -262.898013 0.163524 BFGS: 203 19:58:56 -262.898574 0.192210 BFGS: 204 19:58:57 -262.899211 0.217381 BFGS: 205 19:58:58 -262.902371 0.176203 BFGS: 206 19:58:59 -262.905223 0.212778 BFGS: 207 19:59:00 -262.908571 0.104326 BFGS: 208 19:59:00 -262.909264 0.212526 BFGS: 209 19:59:01 -262.910017 0.151632 BFGS: 210 19:59:02 -262.911180 0.341231 BFGS: 211 19:59:02 -262.912563 0.513139 BFGS: 212 19:59:03 -262.913998 0.563472 BFGS: 213 19:59:03 -262.915370 0.556340 BFGS: 214 19:59:04 -262.917004 0.458923 BFGS: 215 19:59:04 -262.918230 0.527914 BFGS: 216 19:59:05 -262.918691 0.329450 BFGS: 217 19:59:06 -262.919738 0.249442 BFGS: 218 19:59:07 -262.920248 0.320234 BFGS: 219 19:59:07 -262.920604 0.417183 BFGS: 220 19:59:08 -262.920786 0.239038 BFGS: 221 19:59:09 -262.920967 0.115390 BFGS: 222 19:59:10 -262.921925 0.156482 BFGS: 223 19:59:12 -262.922109 0.204505 BFGS: 224 19:59:12 -262.922522 0.207728 BFGS: 225 19:59:13 -262.925201 0.361292 BFGS: 226 19:59:13 -262.925616 0.468344 BFGS: 227 19:59:14 -262.927684 0.435831 BFGS: 228 19:59:14 -262.928847 0.505566 BFGS: 229 19:59:15 -262.930266 0.539517 BFGS: 230 19:59:16 -262.931379 0.677852 BFGS: 231 19:59:17 -262.931327 1.784048 BFGS: 232 19:59:18 -262.932591 0.468784 BFGS: 233 19:59:18 -262.933766 0.483879 BFGS: 234 19:59:19 -262.932511 0.286037 BFGS: 235 19:59:19 -262.933234 0.485387 BFGS: 236 19:59:20 -262.933486 0.327097 BFGS: 237 19:59:20 -262.933670 0.303670 BFGS: 238 19:59:21 -262.933953 0.175269 BFGS: 239 19:59:22 -262.935261 0.133478 BFGS: 240 19:59:22 -262.935494 0.225108 BFGS: 241 19:59:23 -262.935725 0.250730 BFGS: 242 19:59:25 -262.935919 0.287756 BFGS: 243 19:59:25 -262.936149 0.264512 BFGS: 244 19:59:27 -262.937359 0.441063 BFGS: 245 19:59:27 -262.937607 0.153130 BFGS: 246 19:59:28 -262.937694 0.136744 BFGS: 247 19:59:29 -262.937755 0.055381 BFGS: 248 19:59:30 -262.937364 0.054708 BFGS: 249 19:59:31 -262.935196 0.058677 BFGS: 250 19:59:32 -262.935353 0.328521 BFGS: 251 19:59:32 -262.936994 0.132174 BFGS: 252 19:59:33 -262.937305 0.281498 BFGS: 253 19:59:33 -262.937645 0.292406 BFGS: 254 19:59:34 -262.936827 0.444227 BFGS: 255 19:59:34 -262.936937 0.368212 BFGS: 256 19:59:35 -262.935258 0.883450 BFGS: 257 19:59:37 -262.937691 0.436800 BFGS: 258 19:59:37 -262.937890 0.272138 BFGS: 259 19:59:38 -262.938966 0.139886 BFGS: 260 19:59:39 -262.940400 0.273618 BFGS: 261 19:59:40 -262.940653 0.269355 BFGS: 262 19:59:40 -262.939857 0.148195 BFGS: 263 19:59:41 -262.939952 0.116544 BFGS: 264 19:59:42 -262.939994 0.056126 BFGS: 265 19:59:43 -262.940022 0.072403 BFGS: 266 19:59:45 -262.940928 0.093542 BFGS: 267 19:59:45 -262.941039 0.133723 BFGS: 268 19:59:45 -262.941290 0.183829 BFGS: 269 19:59:45 -262.941931 0.267825 BFGS: 270 19:59:46 -262.942012 0.428581 BFGS: 271 19:59:47 -262.939408 0.424868 BFGS: 272 19:59:47 -262.941097 0.575253 BFGS: 273 19:59:48 -262.941330 0.257619 BFGS: 274 19:59:48 -262.943481 0.407993 BFGS: 275 19:59:49 -262.943519 0.269915 BFGS: 276 19:59:50 -262.943604 0.187035 BFGS: 277 19:59:50 -262.941417 0.188902 BFGS: 278 19:59:51 -262.940555 0.257454 BFGS: 279 19:59:52 -262.940661 0.128158 BFGS: 280 19:59:53 -262.940844 0.158122 BFGS: 281 19:59:53 -262.939801 0.344682 BFGS: 282 19:59:54 -262.941268 0.360456 BFGS: 283 19:59:55 -262.943467 0.385432 BFGS: 284 19:59:56 -262.943202 0.248816 BFGS: 285 19:59:57 -262.946535 0.307128 BFGS: 286 19:59:57 -262.946995 0.327162 BFGS: 287 19:59:58 -262.946667 0.406736 BFGS: 288 19:59:59 -262.949085 0.347958 BFGS: 289 19:59:59 -262.949634 0.634311 BFGS: 290 20:00:00 -262.949953 0.602047 BFGS: 291 20:00:01 -262.950504 0.195107 BFGS: 292 20:00:01 -262.951067 0.381460 BFGS: 293 20:00:02 -262.951259 0.325329 BFGS: 294 20:00:03 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0.003752 BFGS: 9779 20:49:31 -263.007098 0.007653 BFGS: 9780 20:49:31 -263.007099 0.005830 BFGS: 9781 20:49:31 -263.007098 0.007332 BFGS: 9782 20:49:31 -263.007099 0.007107 BFGS: 9783 20:49:31 -263.007005 0.091070 BFGS: 9784 20:49:31 -263.007080 0.005435 BFGS: 9785 20:49:31 -263.007028 0.051844 BFGS: 9786 20:49:31 -263.007080 0.005555 BFGS: 9787 20:49:31 -263.007037 0.047880 BFGS: 9788 20:49:31 -263.007099 0.006874 BFGS: 9789 20:49:31 -263.007084 0.003363 BFGS: 9790 20:49:32 -263.007094 0.004359 BFGS: 9791 20:49:32 -263.007010 0.077957 BFGS: 9792 20:49:33 -263.007073 0.002044 BFGS: 9793 20:49:33 -263.007051 0.031582 BFGS: 9794 20:49:33 -263.007095 0.008417 BFGS: 9795 20:49:34 -263.007090 0.003001 BFGS: 9796 20:49:34 -263.007099 0.007166 BFGS: 9797 20:49:34 -263.007097 0.005234 BFGS: 9798 20:49:35 -263.007099 0.006784 BFGS: 9799 20:49:35 -263.007099 0.005667 BFGS: 9800 20:49:35 -263.007099 0.005806 BFGS: 9801 20:49:35 -263.007003 0.087697 BFGS: 9802 20:49:35 -263.007070 0.002612 BFGS: 9803 20:49:35 -263.007056 0.025774 BFGS: 9804 20:49:35 -263.007094 0.008518 BFGS: 9805 20:49:35 -263.007093 0.003756 BFGS: 9806 20:49:35 -263.007097 0.007616 BFGS: 9807 20:49:36 -263.007099 0.005807 BFGS: 9808 20:49:36 -263.007098 0.007299 BFGS: 9809 20:49:36 -263.007099 0.007077 BFGS: 9810 20:49:36 -263.007005 0.091806 BFGS: 9811 20:49:37 -263.007080 0.005466 BFGS: 9812 20:49:37 -263.007028 0.052859 BFGS: 9813 20:49:37 -263.007080 0.005399 BFGS: 9814 20:49:37 -263.007038 0.047616 BFGS: 9815 20:49:38 -263.007099 0.006850 BFGS: 9816 20:49:38 -263.007084 0.003348 BFGS: 9817 20:49:38 -263.007095 0.004348 BFGS: 9818 20:49:39 -263.007010 0.079274 BFGS: 9819 20:49:39 -263.007073 0.002194 BFGS: 9820 20:49:39 -263.007052 0.031169 BFGS: 9821 20:49:39 -263.007095 0.008377 BFGS: 9822 20:49:39 -263.007090 0.003022 BFGS: 9823 20:49:39 -263.007099 0.007154 BFGS: 9824 20:49:40 -263.007097 0.005234 BFGS: 9825 20:49:40 -263.007099 0.006776 BFGS: 9826 20:49:40 -263.007099 0.005661 BFGS: 9827 20:49:41 -263.007099 0.005797 BFGS: 9828 20:49:41 -263.007003 0.089241 BFGS: 9829 20:49:41 -263.007070 0.002797 BFGS: 9830 20:49:41 -263.007056 0.025311 BFGS: 9831 20:49:42 -263.007094 0.008470 BFGS: 9832 20:49:42 -263.007093 0.003793 BFGS: 9833 20:49:42 -263.007097 0.007602 BFGS: 9834 20:49:42 -263.007099 0.005811 BFGS: 9835 20:49:43 -263.007098 0.007293 BFGS: 9836 20:49:43 -263.007099 0.007075 BFGS: 9837 20:49:43 -263.007005 0.092513 BFGS: 9838 20:49:43 -263.007080 0.005464 BFGS: 9839 20:49:44 -263.007027 0.053775 BFGS: 9840 20:49:44 -263.007080 0.005253 BFGS: 9841 20:49:44 -263.007038 0.047331 BFGS: 9842 20:49:45 -263.007099 0.006829 BFGS: 9843 20:49:45 -263.007084 0.003331 BFGS: 9844 20:49:45 -263.007095 0.004340 BFGS: 9845 20:49:45 -263.007009 0.080449 BFGS: 9846 20:49:46 -263.007073 0.002243 BFGS: 9847 20:49:46 -263.007052 0.030782 BFGS: 9848 20:49:46 -263.007095 0.008337 BFGS: 9849 20:49:47 -263.007091 0.003041 BFGS: 9850 20:49:47 -263.007098 0.007139 BFGS: 9851 20:49:47 -263.007097 0.005232 BFGS: 9852 20:49:48 -263.007099 0.006767 BFGS: 9853 20:49:48 -263.007099 0.005652 BFGS: 9854 20:49:48 -263.007099 0.006661 BFGS: 9855 20:49:48 -263.007099 0.005724 BFGS: 9856 20:49:49 -263.007099 0.005749 BFGS: 9857 20:49:49 -263.007002 0.089311 BFGS: 9858 20:49:50 -263.007070 0.003915 BFGS: 9859 20:49:50 -263.007056 0.022676 BFGS: 9860 20:49:50 -263.007094 0.007922 BFGS: 9861 20:49:51 -263.007092 0.003965 BFGS: 9862 20:49:51 -263.007097 0.007303 BFGS: 9863 20:49:52 -263.007099 0.005695 BFGS: 9864 20:49:52 -263.007098 0.007054 BFGS: 9865 20:49:52 -263.007099 0.006876 BFGS: 9866 20:49:53 -263.007006 0.082798 BFGS: 9867 20:49:53 -263.007080 0.004558 BFGS: 9868 20:49:53 -263.007027 0.055047 BFGS: 9869 20:49:53 -263.007080 0.004137 BFGS: 9870 20:49:54 -263.007039 0.042122 BFGS: 9871 20:49:54 -263.007099 0.006702 BFGS: 9872 20:49:54 -263.007084 0.002861 BFGS: 9873 20:49:54 -263.007095 0.004484 BFGS: 9874 20:49:54 -263.007008 0.081367 BFGS: 9875 20:49:54 -263.007073 0.002247 BFGS: 9876 20:49:54 -263.007052 0.027636 BFGS: 9877 20:49:54 -263.007095 0.007882 BFGS: 9878 20:49:55 -263.007090 0.003270 BFGS: 9879 20:49:55 -263.007099 0.006949 BFGS: 9880 20:49:55 -263.007097 0.005226 BFGS: 9881 20:49:55 -263.007099 0.006639 BFGS: 9882 20:49:55 -263.007099 0.005575 BFGS: 9883 20:49:55 -263.007099 0.005685 BFGS: 9884 20:49:56 -263.007001 0.091129 BFGS: 9885 20:49:56 -263.007070 0.004096 BFGS: 9886 20:49:57 -263.007056 0.022440 BFGS: 9887 20:49:57 -263.007094 0.007881 BFGS: 9888 20:49:57 -263.007093 0.003980 BFGS: 9889 20:49:57 -263.007097 0.007285 BFGS: 9890 20:49:58 -263.007099 0.005688 BFGS: 9891 20:49:58 -263.007098 0.007041 BFGS: 9892 20:49:58 -263.007099 0.006864 BFGS: 9893 20:49:58 -263.007006 0.083766 BFGS: 9894 20:49:58 -263.007080 0.004592 BFGS: 9895 20:49:58 -263.007026 0.055988 BFGS: 9896 20:49:58 -263.007080 0.004019 BFGS: 9897 20:49:58 -263.007039 0.042041 BFGS: 9898 20:49:58 -263.007099 0.006685 BFGS: 9899 20:49:58 -263.007084 0.002860 BFGS: 9900 20:49:58 -263.007095 0.004472 BFGS: 9901 20:49:58 -263.007008 0.082592 BFGS: 9902 20:49:58 -263.007073 0.002347 BFGS: 9903 20:49:58 -263.007052 0.027370 BFGS: 9904 20:49:59 -263.007095 0.007854 BFGS: 9905 20:49:59 -263.007091 0.003285 BFGS: 9906 20:50:00 -263.007098 0.006940 BFGS: 9907 20:50:00 -263.007097 0.005226 BFGS: 9908 20:50:00 -263.007099 0.006634 BFGS: 9909 20:50:00 -263.007099 0.005570 BFGS: 9910 20:50:01 -263.007099 0.006543 BFGS: 9911 20:50:01 -263.007099 0.005625 BFGS: 9912 20:50:01 -263.007099 0.005644 BFGS: 9913 20:50:01 -263.007000 0.091569 BFGS: 9914 20:50:02 -263.007070 0.005356 BFGS: 9915 20:50:02 -263.007056 0.019747 BFGS: 9916 20:50:02 -263.007094 0.007370 BFGS: 9917 20:50:03 -263.007092 0.004189 BFGS: 9918 20:50:03 -263.007098 0.007023 BFGS: 9919 20:50:03 -263.007099 0.005606 BFGS: 9920 20:50:03 -263.007098 0.006839 BFGS: 9921 20:50:03 -263.007099 0.006702 BFGS: 9922 20:50:03 -263.007008 0.074568 BFGS: 9923 20:50:03 -263.007080 0.003748 BFGS: 9924 20:50:03 -263.007025 0.057565 BFGS: 9925 20:50:03 -263.007080 0.002991 BFGS: 9926 20:50:04 -263.007040 0.036990 BFGS: 9927 20:50:04 -263.007099 0.006590 BFGS: 9928 20:50:04 -263.007084 0.002607 BFGS: 9929 20:50:04 -263.007095 0.004640 BFGS: 9930 20:50:05 -263.007007 0.083904 BFGS: 9931 20:50:05 -263.007073 0.003347 BFGS: 9932 20:50:05 -263.007052 0.024188 BFGS: 9933 20:50:05 -263.007095 0.007435 BFGS: 9934 20:50:06 -263.007091 0.003567 BFGS: 9935 20:50:06 -263.007099 0.006785 BFGS: 9936 20:50:06 -263.007097 0.005249 BFGS: 9937 20:50:07 -263.007099 0.006540 BFGS: 9938 20:50:07 -263.007099 0.005523 BFGS: 9939 20:50:08 -263.007099 0.005607 BFGS: 9940 20:50:08 -263.007000 0.093542 BFGS: 9941 20:50:08 -263.007070 0.005562 BFGS: 9942 20:50:08 -263.007056 0.019566 BFGS: 9943 20:50:08 -263.007094 0.007343 BFGS: 9944 20:50:08 -263.007093 0.004206 BFGS: 9945 20:50:08 -263.007097 0.007017 BFGS: 9946 20:50:08 -263.007099 0.005607 BFGS: 9947 20:50:09 -263.007098 0.006836 BFGS: 9948 20:50:09 -263.007099 0.006701 BFGS: 9949 20:50:09 -263.007007 0.075788 BFGS: 9950 20:50:09 -263.007080 0.003790 BFGS: 9951 20:50:09 -263.007025 0.058451 BFGS: 9952 20:50:09 -263.007080 0.002910 BFGS: 9953 20:50:09 -263.007040 0.037087 BFGS: 9954 20:50:10 -263.007099 0.006576 BFGS: 9955 20:50:10 -263.007084 0.002779 BFGS: 9956 20:50:11 -263.007095 0.004625 BFGS: 9957 20:50:11 -263.007007 0.085068 BFGS: 9958 20:50:11 -263.007073 0.003472 BFGS: 9959 20:50:11 -263.007053 0.024055 BFGS: 9960 20:50:11 -263.007095 0.007417 BFGS: 9961 20:50:11 -263.007091 0.003573 BFGS: 9962 20:50:12 -263.007098 0.006779 BFGS: 9963 20:50:12 -263.007097 0.005246 BFGS: 9964 20:50:13 -263.007099 0.006535 BFGS: 9965 20:50:13 -263.007099 0.005517 BFGS: 9966 20:50:13 -263.007099 0.006459 BFGS: 9967 20:50:13 -263.007099 0.005556 BFGS: 9968 20:50:14 -263.007099 0.005569 BFGS: 9969 20:50:14 -263.006999 0.094147 BFGS: 9970 20:50:14 -263.007070 0.006863 BFGS: 9971 20:50:15 -263.007056 0.016895 BFGS: 9972 20:50:15 -263.007094 0.006862 BFGS: 9973 20:50:15 -263.007092 0.004440 BFGS: 9974 20:50:15 -263.007098 0.006781 BFGS: 9975 20:50:15 -263.007099 0.005547 BFGS: 9976 20:50:16 -263.007098 0.006659 BFGS: 9977 20:50:16 -263.007099 0.006563 BFGS: 9978 20:50:16 -263.007009 0.067064 BFGS: 9979 20:50:17 -263.007080 0.003093 BFGS: 9980 20:50:17 -263.007024 0.060275 BFGS: 9981 20:50:17 -263.007080 0.002098 BFGS: 9982 20:50:18 -263.007041 0.032235 BFGS: 9983 20:50:18 -263.007099 0.006501 BFGS: 9984 20:50:19 -263.007084 0.002640 BFGS: 9985 20:50:19 -263.007095 0.004805 BFGS: 9986 20:50:19 -263.007005 0.086677 BFGS: 9987 20:50:19 -263.007072 0.004708 BFGS: 9988 20:50:20 -263.007053 0.020901 BFGS: 9989 20:50:20 -263.007095 0.007023 BFGS: 9990 20:50:20 -263.007091 0.003893 BFGS: 9991 20:50:21 -263.007099 0.006646 BFGS: 9992 20:50:21 -263.007097 0.005288 BFGS: 9993 20:50:22 -263.007099 0.006464 BFGS: 9994 20:50:22 -263.007099 0.005489 BFGS: 9995 20:50:23 -263.007099 0.006401 BFGS: 9996 20:50:23 -263.007099 0.005512 BFGS: 9997 20:50:23 -263.007099 0.005520 BFGS: 9998 20:50:24 -263.006997 0.095713 BFGS: 9999 20:50:24 -263.007070 0.008204 BFGS: 10000 20:50:25 -263.007056 0.014146 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.009948718806742541 eV/Angstrom Maximum stress component: 0.000131842516276756 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 = [[0.20145009 0.26355352 0.6847335 ] [0.20145009 0.73644648 0.1847335 ] [0.70145009 0.76355352 0.6847335 ] [0.70145009 0.23644648 0.1847335 ] [0.74111172 0.50926669 0.04874299] [0.74111172 0.49073331 0.54874299] [0.24111172 0.00926669 0.04874299] [0.24111172 0.99073331 0.54874299] [0.97454164 0.5713887 0.92333516] [0.97454164 0.4286113 0.42333516] [0.47454164 0.0713887 0.92333516] [0.47454164 0.9286113 0.42333516] [0.96976359 0.83495384 0.73163935] [0.96976359 0.16504616 0.23163935] [0.46976359 0.33495384 0.73163935] [0.46976359 0.66504616 0.23163935] [0.26256103 0.22942799 0.00915553] [0.26256103 0.77057201 0.50915553] [0.76256103 0.72942799 0.00915553] [0.76256103 0.27057201 0.50915553] [0.03646991 0.44629663 0.15126125] [0.03646991 0.55370337 0.65126125] [0.53646991 0.94629663 0.15126125] [0.53646991 0.05370337 0.65126125] [0.64442148 0.42283276 0.75324364] [0.64442148 0.57716724 0.25324364] [0.14442148 0.92283276 0.75324364] [0.14442148 0.07716724 0.25324364] [0.33209518 0.22769955 0.22917821] [0.33209518 0.77230045 0.72917821] [0.83209518 0.72769955 0.22917821] [0.83209518 0.27230045 0.72917821] [0.85805207 0.90618895 0.76123403] [0.85805207 0.09381105 0.26123403] [0.35805207 0.40618895 0.76123403] [0.35805207 0.59381105 0.26123403] [0.40794436 0.30799251 0.7605163 ] [0.40794436 0.69200749 0.2605163 ] [0.90794436 0.80799251 0.7605163 ] [0.90794436 0.19200749 0.2605163 ] [0.17250196 0.21884822 0.77300631] [0.17250196 0.78115178 0.27300631] [0.67250196 0.71884822 0.77300631] [0.67250196 0.28115178 0.27300631] [0.74023987 0.42443047 0.98627677] [0.74023987 0.57556953 0.48627677] [0.24023987 0.92443047 0.98627677] [0.24023987 0.07556953 0.48627677] [0.97134042 0.54355334 0.06399284] [0.97134042 0.45644666 0.56399284] [0.47134042 0.04355334 0.06399284] [0.47134042 0.95644666 0.56399284] [0.80106452 0.98233139 0.76833968] [0.80106452 0.01766861 0.26833968] [0.30106452 0.48233139 0.76833968] [0.30106452 0.51766861 0.26833968] [0.09056682 0.35770542 0.25803907] [0.09056682 0.64229458 0.75803907] [0.59056682 0.85770542 0.25803907] [0.59056682 0.14229458 0.75803907] [0.06362396 0.90168857 0.54173916] [0.06362396 0.09831143 0.04173916] [0.56362396 0.40168857 0.54173916] [0.56362396 0.59831143 0.04173916]] cellpar = Cell([[14.140317876541173, 4.0209687453459133e-16, 0.9394125069349579], [9.49052046802536e-16, 11.40810033338708, 4.558533480687263e-15], [-4.66390434096992, 9.924516872304378e-16, 5.1868996050629175]]) forces = [[-2.36906454e-05 -1.33297022e-05 1.84001852e-05] [-2.36906454e-05 1.33297022e-05 1.84001852e-05] [-2.36906454e-05 -1.33297022e-05 1.84001852e-05] [-2.36906454e-05 1.33297022e-05 1.84001852e-05] [ 1.08909924e-05 -3.06682600e-05 -1.56886708e-07] [ 1.08909924e-05 3.06682600e-05 -1.56886708e-07] [ 1.08909924e-05 -3.06682600e-05 -1.56886708e-07] [ 1.08909924e-05 3.06682600e-05 -1.56886708e-07] [-2.80433655e-05 -5.12322969e-05 4.93950409e-05] [-2.80433655e-05 5.12322969e-05 4.93950409e-05] [-2.80433655e-05 -5.12322969e-05 4.93950409e-05] [-2.80433655e-05 5.12322969e-05 4.93950409e-05] [ 1.46014325e-05 -7.41807056e-06 3.07913123e-06] [ 1.46014325e-05 7.41807056e-06 3.07913123e-06] [ 1.46014325e-05 -7.41807056e-06 3.07913123e-06] [ 1.46014325e-05 7.41807056e-06 3.07913123e-06] [-3.78549727e-04 -2.58699369e-04 9.09568305e-04] [-3.78549727e-04 2.58699369e-04 9.09568305e-04] [-3.78549727e-04 -2.58699369e-04 9.09568305e-04] [-3.78549727e-04 2.58699369e-04 9.09568305e-04] [-4.59610966e-04 -1.75666054e-03 1.63974855e-03] [-4.59610966e-04 1.75666054e-03 1.63974855e-03] [-4.59610966e-04 -1.75666054e-03 1.63974855e-03] [-4.59610966e-04 1.75666054e-03 1.63974855e-03] [ 2.66152186e-05 -1.73416312e-04 -1.83721248e-04] [ 2.66152186e-05 1.73416312e-04 -1.83721248e-04] [ 2.66152186e-05 -1.73416312e-04 -1.83721248e-04] [ 2.66152186e-05 1.73416312e-04 -1.83721248e-04] [ 1.11882787e-03 -9.50336172e-04 -2.35339412e-03] [ 1.11882787e-03 9.50336172e-04 -2.35339412e-03] [ 1.11882787e-03 -9.50336172e-04 -2.35339412e-03] [ 1.11882787e-03 9.50336172e-04 -2.35339412e-03] [ 1.15046583e-04 -1.34061309e-05 -2.96517686e-05] [ 1.15046583e-04 1.34061309e-05 -2.96517686e-05] [ 1.15046583e-04 -1.34061309e-05 -2.96517686e-05] [ 1.15046583e-04 1.34061309e-05 -2.96517686e-05] [ 3.76572065e-04 -5.39839788e-04 1.31721466e-06] [ 3.76572065e-04 5.39839788e-04 1.31721466e-06] [ 3.76572065e-04 -5.39839788e-04 1.31721466e-06] [ 3.76572065e-04 5.39839788e-04 1.31721466e-06] [ 4.01087043e-04 3.03270420e-04 4.23589687e-03] [ 4.01087043e-04 -3.03270420e-04 4.23589687e-03] [ 4.01087043e-04 3.03270420e-04 4.23589687e-03] [ 4.01087043e-04 -3.03270420e-04 4.23589687e-03] [-2.51539412e-04 -3.82923226e-05 -1.22965510e-03] [-2.51539412e-04 3.82923226e-05 -1.22965510e-03] [-2.51539412e-04 -3.82923226e-05 -1.22965510e-03] [-2.51539412e-04 3.82923226e-05 -1.22965510e-03] [ 3.70989939e-03 -9.06558564e-03 4.31263484e-03] [ 3.70989939e-03 9.06558564e-03 4.31263484e-03] [ 3.70989939e-03 -9.06558564e-03 4.31263484e-03] [ 3.70989939e-03 9.06558564e-03 4.31263484e-03] [-5.04860810e-04 5.61795321e-04 2.49768251e-05] [-5.04860810e-04 -5.61795321e-04 2.49768251e-05] [-5.04860810e-04 5.61795321e-04 2.49768251e-05] [-5.04860810e-04 -5.61795321e-04 2.49768251e-05] [-4.34118814e-03 9.94871881e-03 -8.80808205e-03] [-4.34118814e-03 -9.94871881e-03 -8.80808205e-03] [-4.34118814e-03 9.94871881e-03 -8.80808205e-03] [-4.34118814e-03 -9.94871881e-03 -8.80808205e-03] [ 2.13942479e-04 2.33585828e-04 1.40964421e-03] [ 2.13942479e-04 -2.33585828e-04 1.40964421e-03] [ 2.13942479e-04 2.33585828e-04 1.40964421e-03] [ 2.13942479e-04 -2.33585828e-04 1.40964421e-03]] stress = [ 1.58705918e-05 9.55126524e-05 1.31842516e-04 -2.39332129e-19 3.67529177e-05 -2.85975742e-20] energy per atom = -4.031055622979348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0