element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_tP72_77_8d_ab2c2d_6d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1746', '1.2191789', '0.25055518', '0.25626815', '0.25562792', '0.75533369', '0.08318577', '0.93980435', '0.31248025', '0.93535269', '0.58326232', '0.1974181', '0.91870617', '0.43759685', '0.31738134', '0.41781765', '0.5660424', '0.197683', '0.43785226', '0.41821134', '0.31732351', '0.43266819', '0.077440854', '0.31646378', '0.57782876', '0.071126728', '0.19714148', '0.062583964', '0.084566867', '0.1927825', '0.25377535', '0.26447022', '0.5099784', '0.23812218', '0.23918482', '0.0090769645', '0.11981398', '0.24868708', '0.4513179', '0.38906954', '0.25495354', '0.44677831', '0.25761155', '0.29017076', '0.63687949', '0.10901774', '0.23463877', '0.93938213', '0.37759611', '0.22739891', '0.95645737', '0.22562512', '0.25602097', '0.13656304'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08318577 0.93980435 0.31248025] [0.93535269 0.58326232 0.1974181 ] [0.91870617 0.43759685 0.31738134] [0.41781765 0.5660424 0.197683 ] [0.43785226 0.41821134 0.31732351] [0.43266819 0.07744085 0.31646378] [0.57782876 0.07112673 0.19714148] [0.06258396 0.08456687 0.1927825 ] [0. 0. 0.25055518] [0.5 0.5 0.25626815] [0. 0.5 0.25562792] [0. 0.5 0.75533369] [0.25377535 0.26447022 0.5099784 ] [0.23812218 0.23918482 0.00907696] [0.11981398 0.24868708 0.4513179 ] [0.38906954 0.25495354 0.44677831] [0.25761155 0.29017076 0.63687949] [0.10901774 0.23463877 0.93938213] [0.37759611 0.22739891 0.95645737] [0.22562512 0.25602097 0.13656304]] spacegroup = 77 cell = [[8.1746, 0, 0], [0, 8.1746, 0], [0, 0, 9.9663]] ========================================= Step Time Energy fmax BFGS: 0 22:08:27 -248.878292 2.7305 BFGS: 1 22:08:28 -249.531317 2.1340 BFGS: 2 22:08:28 -250.355431 1.6055 BFGS: 3 22:08:28 -251.972791 3.5614 BFGS: 4 22:08:29 -252.585521 13.4578 BFGS: 5 22:08:29 -254.291548 13.3084 BFGS: 6 22:08:29 -256.490864 13.5609 BFGS: 7 22:08:29 -257.879506 14.1038 BFGS: 8 22:08:30 -260.009242 13.8784 BFGS: 9 22:08:34 -261.101521 13.8549 BFGS: 10 22:08:36 -263.854406 12.6633 BFGS: 11 22:08:38 -265.915479 12.2704 BFGS: 12 22:08:39 -267.022739 12.2036 BFGS: 13 22:08:42 -268.252121 11.8619 BFGS: 14 22:08:43 -269.545075 12.0134 BFGS: 15 22:08:44 -270.499440 11.6618 BFGS: 16 22:08:46 -271.604861 14.3710 BFGS: 17 22:08:49 -272.149207 4.3747 BFGS: 18 22:08:50 -273.216948 3.3769 BFGS: 19 22:08:51 -273.524322 5.5428 BFGS: 20 22:08:52 -274.180057 3.1163 BFGS: 21 22:08:53 -274.812177 4.9935 BFGS: 22 22:08:55 -275.439327 4.2245 BFGS: 23 22:08:55 -276.036524 10.8671 BFGS: 24 22:08:57 -276.390480 3.7909 BFGS: 25 22:08:58 -276.959076 4.3036 BFGS: 26 22:09:01 -277.103829 5.0140 BFGS: 27 22:09:02 -277.393816 1.4719 BFGS: 28 22:09:03 -277.530619 1.8083 BFGS: 29 22:09:04 -277.655353 1.6185 BFGS: 30 22:09:06 -277.768026 1.3368 BFGS: 31 22:09:06 -277.872668 1.0808 BFGS: 32 22:09:09 -277.977388 1.0619 BFGS: 33 22:09:10 -278.076161 1.0768 BFGS: 34 22:09:11 -278.176765 1.0407 BFGS: 35 22:09:12 -278.270359 0.9901 BFGS: 36 22:09:15 -278.361794 1.0821 BFGS: 37 22:09:17 -278.450213 1.2803 BFGS: 38 22:09:19 -278.539109 1.4471 BFGS: 39 22:09:20 -278.624075 1.6076 BFGS: 40 22:09:21 -278.705653 1.7352 BFGS: 41 22:09:22 -278.780617 1.8644 BFGS: 42 22:09:23 -278.858964 1.9466 BFGS: 43 22:09:24 -278.934279 2.0457 BFGS: 44 22:09:24 -279.010701 2.1167 BFGS: 45 22:09:25 -279.082026 2.1899 BFGS: 46 22:09:26 -279.152598 2.2424 BFGS: 47 22:09:27 -279.223105 2.2908 BFGS: 48 22:09:28 -279.297854 2.3328 BFGS: 49 22:09:29 -279.362646 2.3692 BFGS: 50 22:09:30 -279.425844 2.3921 BFGS: 51 22:09:32 -279.487731 2.4062 BFGS: 52 22:09:33 -279.548153 2.4170 BFGS: 53 22:09:34 -279.607449 2.4175 BFGS: 54 22:09:35 -279.667408 2.4145 BFGS: 55 22:09:35 -279.724375 2.4098 BFGS: 56 22:09:37 -279.779977 2.3978 BFGS: 57 22:09:38 -279.835139 2.3818 BFGS: 58 22:09:40 -279.888682 2.3657 BFGS: 59 22:09:42 -279.941441 2.3438 BFGS: 60 22:09:43 -280.001718 2.3127 BFGS: 61 22:09:45 -280.054569 2.2822 BFGS: 62 22:09:47 -280.110759 2.1404 BFGS: 63 22:09:49 -280.159032 2.1169 BFGS: 64 22:09:50 -280.212322 2.0436 BFGS: 65 22:09:52 -280.264560 2.0043 BFGS: 66 22:09:53 -280.316682 1.9495 BFGS: 67 22:09:54 -280.365797 1.8954 BFGS: 68 22:09:55 -280.410780 1.8310 BFGS: 69 22:09:56 -280.456614 1.7967 BFGS: 70 22:09:57 -280.500391 1.7541 BFGS: 71 22:09:58 -280.550218 1.7242 BFGS: 72 22:09:59 -280.593263 1.6837 BFGS: 73 22:10:00 -280.637053 1.6541 BFGS: 74 22:10:01 -280.690417 1.6074 BFGS: 75 22:10:02 -280.734068 1.5721 BFGS: 76 22:10:03 -280.775429 1.5311 BFGS: 77 22:10:04 -280.830061 1.4989 BFGS: 78 22:10:05 -280.879928 1.4317 BFGS: 79 22:10:06 -280.924167 1.3938 BFGS: 80 22:10:07 -280.958935 1.3313 BFGS: 81 22:10:08 -280.999439 1.2946 BFGS: 82 22:10:08 -281.039422 1.2398 BFGS: 83 22:10:09 -281.080325 1.2234 BFGS: 84 22:10:10 -281.119585 1.1788 BFGS: 85 22:10:12 -281.160539 1.1576 BFGS: 86 22:10:13 -281.199180 1.1258 BFGS: 87 22:10:14 -281.242534 1.1020 BFGS: 88 22:10:14 -281.281477 1.0760 BFGS: 89 22:10:15 -281.328575 1.0557 BFGS: 90 22:10:16 -281.368835 1.0309 BFGS: 91 22:10:17 -281.407997 1.0105 BFGS: 92 22:10:19 -281.447783 0.9915 BFGS: 93 22:10:20 -281.484546 0.9697 BFGS: 94 22:10:21 -281.527920 0.9559 BFGS: 95 22:10:22 -281.564113 0.9359 BFGS: 96 22:10:23 -281.600106 0.9222 BFGS: 97 22:10:24 -281.643804 0.9049 BFGS: 98 22:10:25 -281.679427 0.8875 BFGS: 99 22:10:26 -281.717118 0.8789 BFGS: 100 22:10:27 -281.752005 0.8637 BFGS: 101 22:10:29 -281.789159 0.8525 BFGS: 102 22:10:30 -281.826059 0.8425 BFGS: 103 22:10:32 -281.869018 0.8296 BFGS: 104 22:10:32 -281.905555 0.8199 BFGS: 105 22:10:33 -281.939610 0.8089 BFGS: 106 22:10:34 -281.974430 0.8075 BFGS: 107 22:10:35 -282.007580 0.7922 BFGS: 108 22:10:36 -282.044265 0.7936 BFGS: 109 22:10:37 -282.085720 0.7771 BFGS: 110 22:10:37 -282.117806 0.7752 BFGS: 111 22:10:38 -282.154004 0.7640 BFGS: 112 22:10:39 -282.196328 0.6802 BFGS: 113 22:10:40 -282.222995 0.7160 BFGS: 114 22:10:41 -282.254330 0.6731 BFGS: 115 22:10:42 -282.283014 0.6959 BFGS: 116 22:10:42 -282.315326 0.6650 BFGS: 117 22:10:43 -282.346942 0.6809 BFGS: 118 22:10:44 -282.376249 0.6535 BFGS: 119 22:10:45 -282.405357 0.6662 BFGS: 120 22:10:46 -282.440406 0.6457 BFGS: 121 22:10:46 -282.469971 0.6521 BFGS: 122 22:10:46 -282.499233 0.6338 BFGS: 123 22:10:47 -282.524537 0.6416 BFGS: 124 22:10:48 -282.558522 0.6258 BFGS: 125 22:10:48 -282.587705 0.6259 BFGS: 126 22:10:49 -282.618010 0.6168 BFGS: 127 22:10:50 -282.650937 0.6135 BFGS: 128 22:10:51 -282.679324 0.6119 BFGS: 129 22:10:52 -282.709617 0.6192 BFGS: 130 22:10:52 -282.737651 0.6250 BFGS: 131 22:10:53 -282.778139 0.6318 BFGS: 132 22:10:54 -282.812792 0.6371 BFGS: 133 22:10:55 -282.851587 0.6482 BFGS: 134 22:10:56 -282.875427 0.6513 BFGS: 135 22:10:57 -282.901195 0.6559 BFGS: 136 22:10:57 -282.924178 0.6595 BFGS: 137 22:10:58 -282.951478 0.6631 BFGS: 138 22:10:59 -282.981244 0.6677 BFGS: 139 22:11:00 -283.007439 0.6711 BFGS: 140 22:11:01 -283.036360 0.6733 BFGS: 141 22:11:01 -283.065209 0.6744 BFGS: 142 22:11:02 -283.090385 0.6755 BFGS: 143 22:11:03 -283.118826 0.6753 BFGS: 144 22:11:04 -283.138548 0.6748 BFGS: 145 22:11:04 -283.163311 0.6761 BFGS: 146 22:11:05 -283.191328 0.6781 BFGS: 147 22:11:06 -283.226237 0.7258 BFGS: 148 22:11:07 -283.255573 0.7024 BFGS: 149 22:11:08 -283.284619 0.6925 BFGS: 150 22:11:08 -283.316764 0.6890 BFGS: 151 22:11:09 -283.343451 0.6812 BFGS: 152 22:11:10 -283.380671 0.6724 BFGS: 153 22:11:12 -283.407951 0.6631 BFGS: 154 22:11:13 -283.437866 0.6445 BFGS: 155 22:11:14 -283.461511 0.6306 BFGS: 156 22:11:14 -283.485842 0.6103 BFGS: 157 22:11:15 -283.516702 0.5777 BFGS: 158 22:11:16 -283.539733 0.5565 BFGS: 159 22:11:17 -283.564106 0.5336 BFGS: 160 22:11:19 -283.577195 0.7015 BFGS: 161 22:11:19 -283.613762 0.8848 BFGS: 162 22:11:19 -283.665394 0.8705 BFGS: 163 22:11:20 -283.704745 0.6898 BFGS: 164 22:11:20 -283.726537 0.4647 BFGS: 165 22:11:20 -283.749060 0.6565 BFGS: 166 22:11:20 -283.757005 0.5873 BFGS: 167 22:11:20 -283.776826 0.7496 BFGS: 168 22:11:21 -283.800693 0.7561 BFGS: 169 22:11:21 -283.811599 1.0983 BFGS: 170 22:11:22 -283.821905 0.9847 BFGS: 171 22:11:23 -283.838590 0.8321 BFGS: 172 22:11:23 -283.852404 0.6743 BFGS: 173 22:11:25 -283.858506 0.3597 BFGS: 174 22:11:27 -283.861476 0.3337 BFGS: 175 22:11:28 -283.865746 0.3517 BFGS: 176 22:11:29 -283.866601 0.3902 BFGS: 177 22:11:30 -283.869664 0.3662 BFGS: 178 22:11:30 -283.866181 0.6419 BFGS: 179 22:11:31 -283.869633 0.4183 BFGS: 180 22:11:33 -283.873240 0.4660 BFGS: 181 22:11:33 -283.880351 0.5340 BFGS: 182 22:11:34 -283.884677 0.4147 BFGS: 183 22:11:35 -283.886070 0.2549 BFGS: 184 22:11:36 -283.890192 0.2072 BFGS: 185 22:11:37 -283.893061 0.2799 BFGS: 186 22:11:38 -283.893367 0.2936 BFGS: 187 22:11:39 -283.894856 0.3111 BFGS: 188 22:11:39 -283.896570 0.3495 BFGS: 189 22:11:40 -283.898295 0.3744 BFGS: 190 22:11:41 -283.900261 0.3713 BFGS: 191 22:11:42 -283.900702 0.3906 BFGS: 192 22:11:43 -283.900904 0.5474 BFGS: 193 22:11:44 -283.901219 0.2896 BFGS: 194 22:11:45 -283.902419 0.3848 BFGS: 195 22:11:46 -283.907609 0.4715 BFGS: 196 22:11:47 -283.907683 0.4281 BFGS: 197 22:11:48 -283.911058 0.3085 BFGS: 198 22:11:49 -283.911355 0.2522 BFGS: 199 22:11:50 -283.913114 0.2627 BFGS: 200 22:11:50 -283.921279 0.4764 BFGS: 201 22:11:51 -283.919075 0.1826 BFGS: 202 22:11:52 -283.918560 0.1861 BFGS: 203 22:11:53 -283.919389 0.2075 BFGS: 204 22:11:54 -283.923520 0.2634 BFGS: 205 22:11:55 -283.925833 0.3097 BFGS: 206 22:11:56 -283.926457 0.3171 BFGS: 207 22:11:57 -283.927143 0.3059 BFGS: 208 22:11:58 -283.931546 0.2361 BFGS: 209 22:11:58 -283.936941 0.2093 BFGS: 210 22:11:59 -283.937825 0.2078 BFGS: 211 22:12:00 -283.931146 0.1582 BFGS: 212 22:12:01 -283.933413 0.2033 BFGS: 213 22:12:02 -283.940433 0.2099 BFGS: 214 22:12:03 -283.937309 0.1718 BFGS: 215 22:12:04 -283.938198 0.1671 BFGS: 216 22:12:04 -283.941158 0.1536 BFGS: 217 22:12:05 -283.936460 0.1301 BFGS: 218 22:12:06 -283.938955 0.1526 BFGS: 219 22:12:07 -283.941689 0.2201 BFGS: 220 22:12:08 -283.942671 0.2346 BFGS: 221 22:12:09 -283.949921 0.1818 BFGS: 222 22:12:10 -283.959550 0.1585 BFGS: 223 22:12:12 -283.959358 0.1121 BFGS: 224 22:12:13 -283.959912 0.1119 BFGS: 225 22:12:15 -283.962496 0.1522 BFGS: 226 22:12:16 -283.963686 0.1449 BFGS: 227 22:12:16 -283.958455 0.1223 BFGS: 228 22:12:17 -283.963324 0.1773 BFGS: 229 22:12:18 -283.964282 0.1293 BFGS: 230 22:12:19 -283.964825 0.1462 BFGS: 231 22:12:20 -283.958633 0.1402 BFGS: 232 22:12:21 -283.957049 0.2059 BFGS: 233 22:12:22 -283.966694 0.2882 BFGS: 234 22:12:22 -283.960688 0.3048 BFGS: 235 22:12:23 -283.957574 0.2438 BFGS: 236 22:12:24 -283.961720 0.1611 BFGS: 237 22:12:25 -283.961984 0.1674 BFGS: 238 22:12:26 -283.958574 0.1403 BFGS: 239 22:12:27 -283.962537 0.1447 BFGS: 240 22:12:27 -283.961911 0.1445 BFGS: 241 22:12:28 -283.968685 0.1323 BFGS: 242 22:12:29 -283.962751 0.1166 BFGS: 243 22:12:30 -283.962908 0.1450 BFGS: 244 22:12:31 -283.962422 0.1545 BFGS: 245 22:12:32 -283.956789 0.2083 BFGS: 246 22:12:33 -283.961418 0.1787 BFGS: 247 22:12:33 -283.962074 0.2111 BFGS: 248 22:12:34 -283.965670 0.1823 BFGS: 249 22:12:35 -283.960986 0.1820 BFGS: 250 22:12:36 -283.974880 0.1328 BFGS: 251 22:12:37 -283.969772 0.1120 BFGS: 252 22:12:38 -283.971010 0.0948 BFGS: 253 22:12:39 -283.978035 0.0880 BFGS: 254 22:12:40 -283.972451 0.0862 BFGS: 255 22:12:40 -283.979869 0.0996 BFGS: 256 22:12:41 -283.968653 0.1001 BFGS: 257 22:12:43 -283.977985 0.1185 BFGS: 258 22:12:43 -283.979693 0.1293 BFGS: 259 22:12:44 -283.984997 0.1305 BFGS: 260 22:12:45 -283.987719 0.1298 BFGS: 261 22:12:46 -283.995468 0.1262 BFGS: 262 22:12:47 -283.996895 0.1311 BFGS: 263 22:12:48 -283.998544 0.1299 BFGS: 264 22:12:49 -284.000243 0.1442 BFGS: 265 22:12:50 -284.003324 0.1505 BFGS: 266 22:12:51 -284.004462 0.1661 BFGS: 267 22:12:51 -284.005532 0.1745 BFGS: 268 22:12:53 -284.008045 0.1880 BFGS: 269 22:12:54 -284.009523 0.2132 BFGS: 270 22:12:55 -284.011050 0.2108 BFGS: 271 22:12:56 -284.013080 0.2227 BFGS: 272 22:12:56 -284.014563 0.2259 BFGS: 273 22:12:57 -284.016100 0.2386 BFGS: 274 22:12:58 -284.017627 0.2424 BFGS: 275 22:12:59 -284.019083 0.2565 BFGS: 276 22:13:00 -284.020334 0.2620 BFGS: 277 22:13:00 -284.019995 0.2842 BFGS: 278 22:13:01 -284.020985 0.2881 BFGS: 279 22:13:02 -284.017175 0.2799 BFGS: 280 22:13:02 -284.019273 0.2981 BFGS: 281 22:13:03 -284.020340 0.2850 BFGS: 282 22:13:04 -284.032317 0.2893 BFGS: 283 22:13:05 -284.036621 0.3033 BFGS: 284 22:13:06 -284.039007 0.3033 BFGS: 285 22:13:06 -284.045129 0.3031 BFGS: 286 22:13:07 -284.046284 0.2270 BFGS: 287 22:13:08 -284.045355 0.2237 BFGS: 288 22:13:09 -284.046388 0.2085 BFGS: 289 22:13:10 -284.047557 0.1991 BFGS: 290 22:13:10 -284.056725 0.2295 BFGS: 291 22:13:11 -284.057890 0.0686 BFGS: 292 22:13:13 -284.043930 0.1599 BFGS: 293 22:13:13 -284.053345 0.2254 BFGS: 294 22:13:14 -284.054767 0.1659 BFGS: 295 22:13:15 -284.063074 0.1647 BFGS: 296 22:13:17 -284.065064 0.1231 BFGS: 297 22:13:18 -284.066248 0.1074 BFGS: 298 22:13:19 -284.047470 0.1039 BFGS: 299 22:13:19 -284.056580 0.1013 BFGS: 300 22:13:20 -284.057645 0.1508 BFGS: 301 22:13:21 -284.063319 0.0534 BFGS: 302 22:13:21 -284.063651 0.0529 BFGS: 303 22:13:22 -284.063964 0.1253 BFGS: 304 22:13:24 -284.064177 0.1491 BFGS: 305 22:13:24 -284.064465 0.1784 BFGS: 306 22:13:25 -284.059474 0.1690 BFGS: 307 22:13:26 -284.063988 0.1390 BFGS: 308 22:13:27 -284.064162 0.1167 BFGS: 309 22:13:28 -284.064402 0.0893 BFGS: 310 22:13:29 -284.064586 0.0667 BFGS: 311 22:13:30 -284.065066 0.0660 BFGS: 312 22:13:31 -284.065518 0.0721 BFGS: 313 22:13:32 -284.066242 0.0674 BFGS: 314 22:13:32 -284.066400 0.0635 BFGS: 315 22:13:33 -284.066503 0.0641 BFGS: 316 22:13:34 -284.071322 0.0636 BFGS: 317 22:13:35 -284.066055 0.0806 BFGS: 318 22:13:36 -284.066736 0.0582 BFGS: 319 22:13:37 -284.066859 0.0611 BFGS: 320 22:13:38 -284.071614 0.0639 BFGS: 321 22:13:39 -284.071720 0.0592 BFGS: 322 22:13:40 -284.067555 0.0566 BFGS: 323 22:13:41 -284.072327 0.0536 BFGS: 324 22:13:42 -284.072392 0.0437 BFGS: 325 22:13:43 -284.067737 0.0443 BFGS: 326 22:13:44 -284.072525 0.0620 BFGS: 327 22:13:45 -284.072577 0.0540 BFGS: 328 22:13:46 -284.067909 0.0399 BFGS: 329 22:13:46 -284.067943 0.0381 BFGS: 330 22:13:47 -284.068008 0.0335 BFGS: 331 22:13:48 -284.068031 0.0329 BFGS: 332 22:13:49 -284.072785 0.0337 BFGS: 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0.0470 BFGS: 9968 00:12:14 -284.068944 0.0470 BFGS: 9969 00:12:15 -284.074264 0.0490 BFGS: 9970 00:12:16 -284.073717 0.0469 BFGS: 9971 00:12:17 -284.068863 0.0470 BFGS: 9972 00:12:18 -284.068944 0.0470 BFGS: 9973 00:12:19 -284.074264 0.0490 BFGS: 9974 00:12:20 -284.073717 0.0469 BFGS: 9975 00:12:20 -284.068863 0.0470 BFGS: 9976 00:12:21 -284.068944 0.0470 BFGS: 9977 00:12:22 -284.074264 0.0490 BFGS: 9978 00:12:22 -284.073717 0.0469 BFGS: 9979 00:12:23 -284.068863 0.0470 BFGS: 9980 00:12:23 -284.068944 0.0470 BFGS: 9981 00:12:24 -284.074264 0.0490 BFGS: 9982 00:12:25 -284.073717 0.0469 BFGS: 9983 00:12:25 -284.068863 0.0470 BFGS: 9984 00:12:26 -284.068944 0.0470 BFGS: 9985 00:12:26 -284.074264 0.0490 BFGS: 9986 00:12:27 -284.073717 0.0469 BFGS: 9987 00:12:28 -284.068863 0.0470 BFGS: 9988 00:12:28 -284.068944 0.0470 BFGS: 9989 00:12:29 -284.074264 0.0490 BFGS: 9990 00:12:29 -284.073717 0.0469 BFGS: 9991 00:12:30 -284.068863 0.0470 BFGS: 9992 00:12:31 -284.068944 0.0470 BFGS: 9993 00:12:31 -284.074264 0.0490 BFGS: 9994 00:12:33 -284.073717 0.0469 BFGS: 9995 00:12:33 -284.068863 0.0470 BFGS: 9996 00:12:33 -284.068944 0.0470 BFGS: 9997 00:12:33 -284.074264 0.0490 BFGS: 9998 00:12:34 -284.073717 0.0469 BFGS: 9999 00:12:34 -284.068863 0.0470 BFGS: 10000 00:12:34 -284.068944 0.0470 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04534854736428255 eV/Angstrom Maximum stress component: 0.0002700572612226728 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 = [[1.06327019e-01 9.06160112e-01 3.27720730e-01] [8.93672981e-01 9.38398878e-02 3.27720730e-01] [9.38398878e-02 1.06327019e-01 8.27720730e-01] [9.06160112e-01 8.93672981e-01 8.27720730e-01] [9.10700573e-01 6.15492233e-01 1.62354023e-01] [8.92994275e-02 3.84507767e-01 1.62354023e-01] [3.84507767e-01 9.10700573e-01 6.62354023e-01] [6.15492233e-01 8.92994275e-02 6.62354023e-01] [9.11747980e-01 3.84432329e-01 3.12678123e-01] [8.82520199e-02 6.15567671e-01 3.12678123e-01] [6.15567671e-01 9.11747980e-01 8.12678123e-01] [3.84432329e-01 8.82520199e-02 8.12678123e-01] [4.03400891e-01 6.07276403e-01 1.90166974e-01] [5.96599109e-01 3.92723597e-01 1.90166974e-01] [3.92723597e-01 4.03400891e-01 6.90166974e-01] [6.07276403e-01 5.96599109e-01 6.90166974e-01] [3.96233421e-01 4.15343804e-01 3.52806370e-01] [6.03766579e-01 5.84656196e-01 3.52806370e-01] [5.84656196e-01 3.96233421e-01 8.52806370e-01] [4.15343804e-01 6.03766579e-01 8.52806370e-01] [4.43732341e-01 1.26903686e-01 3.27312385e-01] [5.56267659e-01 8.73096314e-01 3.27312385e-01] [8.73096314e-01 4.43732341e-01 8.27312385e-01] [1.26903686e-01 5.56267659e-01 8.27312385e-01] [6.30149857e-01 5.56393681e-02 1.67576091e-01] [3.69850143e-01 9.44360632e-01 1.67576091e-01] [9.44360632e-01 6.30149857e-01 6.67576091e-01] [5.56393681e-02 3.69850143e-01 6.67576091e-01] [7.79977615e-02 8.80252088e-02 1.79012291e-01] [9.22002239e-01 9.11974791e-01 1.79012291e-01] [9.11974791e-01 7.79977615e-02 6.79012291e-01] [8.80252088e-02 9.22002239e-01 6.79012291e-01] [0.00000000e+00 1.56896889e-34 2.37172239e-01] [0.00000000e+00 3.34713364e-33 7.37172239e-01] [5.00000000e-01 5.00000000e-01 2.64827843e-01] [5.00000000e-01 5.00000000e-01 7.64827843e-01] [0.00000000e+00 5.00000000e-01 2.36908965e-01] [5.00000000e-01 0.00000000e+00 7.36908965e-01] [0.00000000e+00 5.00000000e-01 7.42769615e-01] [5.00000000e-01 0.00000000e+00 2.42769615e-01] [2.52745139e-01 2.30620704e-01 5.13628702e-01] [7.47254861e-01 7.69379296e-01 5.13628702e-01] [7.69379296e-01 2.52745139e-01 1.36287016e-02] [2.30620704e-01 7.47254861e-01 1.36287016e-02] [2.69712170e-01 2.34678189e-01 1.40122702e-02] [7.30287830e-01 7.65321811e-01 1.40122702e-02] [7.65321811e-01 2.69712170e-01 5.14012270e-01] [2.34678189e-01 7.30287830e-01 5.14012270e-01] [1.23024886e-01 2.10781589e-01 4.39029514e-01] [8.76975114e-01 7.89218411e-01 4.39029514e-01] [7.89218411e-01 1.23024886e-01 9.39029514e-01] [2.10781589e-01 8.76975114e-01 9.39029514e-01] [4.32107665e-01 2.56598650e-01 4.51167442e-01] [5.67892335e-01 7.43401350e-01 4.51167442e-01] [7.43401350e-01 4.32107665e-01 9.51167442e-01] [2.56598650e-01 5.67892335e-01 9.51167442e-01] [2.38099546e-01 2.71076957e-01 6.63131780e-01] [7.61900454e-01 7.28923043e-01 6.63131780e-01] [7.28923043e-01 2.38099546e-01 1.63131780e-01] [2.71076957e-01 7.61900454e-01 1.63131780e-01] [1.06879937e-01 2.20093224e-01 9.54708820e-01] [8.93120063e-01 7.79906776e-01 9.54708820e-01] [7.79906776e-01 1.06879937e-01 4.54708820e-01] [2.20093224e-01 8.93120063e-01 4.54708820e-01] [4.18335661e-01 1.73715154e-01 9.57436758e-01] [5.81664339e-01 8.26284846e-01 9.57436758e-01] [8.26284846e-01 4.18335661e-01 4.57436758e-01] [1.73715154e-01 5.81664339e-01 4.57436758e-01] [2.78085284e-01 3.11898631e-01 1.40418432e-01] [7.21914716e-01 6.88101369e-01 1.40418432e-01] [6.88101369e-01 2.78085284e-01 6.40418432e-01] [3.11898631e-01 7.21914716e-01 6.40418432e-01]] cellpar = Cell([[7.365078880683702, 1.3167036313148191e-17, -7.522023073512454e-34], [-1.3167036313148159e-17, 7.365078880683698, -2.5090118488217164e-18], [6.97399513763109e-34, -2.908272028672169e-18, 9.302111977433878]]) forces = [[ 1.58430910e-02 -3.58935094e-04 2.02977086e-02] [-1.58430910e-02 3.58935094e-04 2.02977086e-02] [ 3.58935094e-04 1.58430910e-02 2.02977086e-02] [-3.58935094e-04 -1.58430910e-02 2.02977086e-02] [ 6.48665134e-04 1.08426779e-02 -5.63590906e-03] [-6.48665134e-04 -1.08426779e-02 -5.63590906e-03] [-1.08426779e-02 6.48665134e-04 -5.63590906e-03] [ 1.08426779e-02 -6.48665134e-04 -5.63590906e-03] [-2.23350887e-04 -1.34749763e-03 -2.23925306e-03] [ 2.23350887e-04 1.34749763e-03 -2.23925306e-03] [ 1.34749763e-03 -2.23350887e-04 -2.23925306e-03] [-1.34749763e-03 2.23350887e-04 -2.23925306e-03] [ 7.34216519e-04 1.34616849e-02 4.31099158e-03] [-7.34216519e-04 -1.34616849e-02 4.31099158e-03] [-1.34616849e-02 7.34216519e-04 4.31099158e-03] [ 1.34616849e-02 -7.34216519e-04 4.31099158e-03] [ 2.55445944e-03 2.17651524e-03 -2.56322957e-03] [-2.55445944e-03 -2.17651524e-03 -2.56322957e-03] [-2.17651524e-03 2.55445944e-03 -2.56322957e-03] [ 2.17651524e-03 -2.55445944e-03 -2.56322957e-03] [-1.39098466e-02 1.06701081e-02 1.04697954e-02] [ 1.39098466e-02 -1.06701081e-02 1.04697954e-02] [-1.06701081e-02 -1.39098466e-02 1.04697954e-02] [ 1.06701081e-02 1.39098466e-02 1.04697954e-02] [-2.14882076e-03 -4.10038786e-03 -6.48213813e-04] [ 2.14882076e-03 4.10038786e-03 -6.48213813e-04] [ 4.10038786e-03 -2.14882076e-03 -6.48213813e-04] [-4.10038786e-03 2.14882076e-03 -6.48213813e-04] [ 1.18583613e-03 9.45213200e-04 -5.14497545e-04] [-1.18583613e-03 -9.45213200e-04 -5.14497545e-04] [-9.45213200e-04 1.18583613e-03 -5.14497545e-04] [ 9.45213200e-04 -1.18583613e-03 -5.14497545e-04] [-7.04287544e-38 2.93699626e-22 -9.39398647e-04] [-7.04287544e-38 2.93699626e-22 -9.39398647e-04] [-1.18989267e-26 3.64916764e-21 -1.16718676e-02] [-8.75065233e-37 3.64916764e-21 -1.16718676e-02] [ 2.37978534e-26 -3.07440343e-21 9.83348348e-03] [-1.18989267e-26 -3.07440343e-21 9.83348348e-03] [-1.18989267e-26 6.60984911e-21 -2.11416112e-02] [ 2.37978534e-26 6.60984911e-21 -2.11416112e-02] [-4.10701121e-02 -2.15518580e-02 -6.51435200e-03] [ 4.10701121e-02 2.15518580e-02 -6.51435200e-03] [ 2.15518580e-02 -4.10701121e-02 -6.51435200e-03] [-2.15518580e-02 4.10701121e-02 -6.51435200e-03] [-2.32148470e-02 -3.99242808e-03 -1.21417298e-02] [ 2.32148470e-02 3.99242808e-03 -1.21417298e-02] [ 3.99242808e-03 -2.32148470e-02 -1.21417298e-02] [-3.99242808e-03 2.32148470e-02 -1.21417298e-02] [ 4.53485474e-02 2.51290188e-02 5.17165174e-03] [-4.53485474e-02 -2.51290188e-02 5.17165174e-03] [-2.51290188e-02 4.53485474e-02 5.17165174e-03] [ 2.51290188e-02 -4.53485474e-02 5.17165174e-03] [-1.22661685e-03 2.41903347e-03 8.15937707e-03] [ 1.22661685e-03 -2.41903347e-03 8.15937707e-03] [-2.41903347e-03 -1.22661685e-03 8.15937707e-03] [ 2.41903347e-03 1.22661685e-03 8.15937707e-03] [ 2.67482951e-02 -2.03333254e-04 -2.61167475e-03] [-2.67482951e-02 2.03333254e-04 -2.61167475e-03] [ 2.03333254e-04 2.67482951e-02 -2.61167475e-03] [-2.03333254e-04 -2.67482951e-02 -2.61167475e-03] [ 7.41356450e-03 -2.55749485e-02 -2.39451153e-02] [-7.41356450e-03 2.55749485e-02 -2.39451153e-02] [ 2.55749485e-02 7.41356450e-03 -2.39451153e-02] [-2.55749485e-02 -7.41356450e-03 -2.39451153e-02] [ 7.61001634e-04 -7.06276605e-03 3.09825217e-03] [-7.61001634e-04 7.06276605e-03 3.09825217e-03] [ 7.06276605e-03 7.61001634e-04 3.09825217e-03] [-7.06276605e-03 -7.61001634e-04 3.09825217e-03] [ 8.43940324e-03 1.94874724e-02 1.72658953e-02] [-8.43940324e-03 -1.94874724e-02 1.72658953e-02] [-1.94874724e-02 8.43940324e-03 1.72658953e-02] [ 1.94874724e-02 -8.43940324e-03 1.72658953e-02]] stress = [ 5.37119601e-05 5.37119601e-05 2.70057261e-04 -3.76074504e-22 2.82702521e-38 4.04058338e-39] energy per atom = -3.8931192501638114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0