element(s): ['C', 'N'] AFLOW prototype label: A5B4_hR18_161_2ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1450262', '1.2832553', '9.498492e-06', '0.87349379', '0.77456675', '0.066555552', '0.87798688', '0.18182198', '0.11899671', '0.78066418', '0.32230466'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.87349379] [0.69110075 0.19363282 0.3754548 ] [0. 0. 0.77456675] [0.71167486 0.08501719 0.40732185]] spacegroup = 161 cell = [[9.145, 0, 0], [-4.5725, 7.9198023176087, 0], [0, 0, 11.7354]] ========================================= Step Time Energy fmax BFGS: 0 16:54:09 -327.586870 24.4629 BFGS: 1 16:54:09 -349.939609 18.1126 BFGS: 2 16:54:09 -358.087003 7.4632 BFGS: 3 16:54:09 -344.639989 23.8376 BFGS: 4 16:54:09 -357.568323 11.9923 BFGS: 5 16:54:09 -354.686542 28.1486 BFGS: 6 16:54:09 -358.381622 1.9388 BFGS: 7 16:54:09 -358.407770 0.1010 BFGS: 8 16:54:09 -358.410939 0.2009 BFGS: 9 16:54:09 -358.418734 0.3574 BFGS: 10 16:54:09 -358.421334 0.1482 BFGS: 11 16:54:09 -358.423993 0.1093 BFGS: 12 16:54:09 -358.429419 0.5151 BFGS: 13 16:54:09 -358.436346 0.5731 BFGS: 14 16:54:09 -358.458271 0.5946 BFGS: 15 16:54:09 -358.475555 0.4536 BFGS: 16 16:54:09 -358.488733 0.3312 BFGS: 17 16:54:09 -358.498461 0.1523 BFGS: 18 16:54:09 -358.504290 0.0987 BFGS: 19 16:54:10 -358.507036 0.1522 BFGS: 20 16:54:10 -358.513948 0.2613 BFGS: 21 16:54:10 -358.525601 0.3428 BFGS: 22 16:54:10 -358.538681 0.3557 BFGS: 23 16:54:10 -358.552802 0.3229 BFGS: 24 16:54:10 -358.566857 0.2688 BFGS: 25 16:54:10 -358.579944 0.2293 BFGS: 26 16:54:10 -358.591433 0.1959 BFGS: 27 16:54:10 -358.600932 0.1586 BFGS: 28 16:54:10 -358.608288 0.1191 BFGS: 29 16:54:10 -358.613478 0.1210 BFGS: 30 16:54:10 -358.616564 0.1214 BFGS: 31 16:54:10 -358.617947 0.1256 BFGS: 32 16:54:10 -358.618721 0.0889 BFGS: 33 16:54:10 -358.619165 0.0463 BFGS: 34 16:54:10 -358.619244 0.0425 BFGS: 35 16:54:11 -358.619308 0.0562 BFGS: 36 16:54:11 -358.619378 0.0375 BFGS: 37 16:54:11 -358.619569 0.0403 BFGS: 38 16:54:11 -358.620134 0.0782 BFGS: 39 16:54:11 -358.621155 0.1131 BFGS: 40 16:54:11 -358.622359 0.1329 BFGS: 41 16:54:11 -358.623714 0.1451 BFGS: 42 16:54:11 -358.625169 0.1528 BFGS: 43 16:54:11 -358.626688 0.1576 BFGS: 44 16:54:11 -358.625542 0.1905 BFGS: 45 16:54:11 -358.629467 0.2341 BFGS: 46 16:54:12 -358.633802 0.2329 BFGS: 47 16:54:12 -358.635429 0.1361 BFGS: 48 16:54:12 -358.636740 0.0742 BFGS: 49 16:54:12 -358.637716 0.0493 BFGS: 50 16:54:12 -358.637743 0.0545 BFGS: 51 16:54:12 -358.637967 0.0580 BFGS: 52 16:54:12 -358.637700 0.0340 BFGS: 53 16:54:12 -358.637902 0.0308 BFGS: 54 16:54:12 -358.637802 0.0567 BFGS: 55 16:54:12 -358.638061 0.0300 BFGS: 56 16:54:12 -358.638069 0.0607 BFGS: 57 16:54:13 -358.638142 0.0614 BFGS: 58 16:54:13 -358.637639 0.1273 BFGS: 59 16:54:13 -358.638204 0.0395 BFGS: 60 16:54:13 -358.638445 0.0327 BFGS: 61 16:54:13 -358.638677 0.0290 BFGS: 62 16:54:13 -358.639314 0.0481 BFGS: 63 16:54:13 -358.640069 0.0738 BFGS: 64 16:54:13 -358.641201 0.0937 BFGS: 65 16:54:13 -358.642368 0.1094 BFGS: 66 16:54:13 -358.643427 0.1232 BFGS: 67 16:54:13 -358.644597 0.1379 BFGS: 68 16:54:13 -358.645840 0.1513 BFGS: 69 16:54:13 -358.647175 0.1632 BFGS: 70 16:54:13 -358.648537 0.1728 BFGS: 71 16:54:13 -358.649968 0.1803 BFGS: 72 16:54:14 -358.651414 0.1854 BFGS: 73 16:54:14 -358.652947 0.1889 BFGS: 74 16:54:14 -358.654478 0.1894 BFGS: 75 16:54:14 -358.656008 0.1881 BFGS: 76 16:54:14 -358.657523 0.1850 BFGS: 77 16:54:14 -358.659015 0.1805 BFGS: 78 16:54:15 -358.660466 0.1748 BFGS: 79 16:54:15 -358.661891 0.1685 BFGS: 80 16:54:15 -358.663258 0.1613 BFGS: 81 16:54:15 -358.664556 0.1527 BFGS: 82 16:54:15 -358.665807 0.1447 BFGS: 83 16:54:16 -358.666999 0.1361 BFGS: 84 16:54:16 -358.668131 0.1274 BFGS: 85 16:54:16 -358.669200 0.1185 BFGS: 86 16:54:16 -358.670206 0.1094 BFGS: 87 16:54:17 -358.671146 0.1003 BFGS: 88 16:54:17 -358.672021 0.0911 BFGS: 89 16:54:17 -358.672828 0.0819 BFGS: 90 16:54:17 -358.673570 0.0731 BFGS: 91 16:54:18 -358.674240 0.0641 BFGS: 92 16:54:18 -358.674844 0.0632 BFGS: 93 16:54:18 -358.675370 0.0620 BFGS: 94 16:54:18 -358.675832 0.0612 BFGS: 95 16:54:18 -358.676217 0.0600 BFGS: 96 16:54:19 -358.676534 0.0592 BFGS: 97 16:54:19 -358.676773 0.0577 BFGS: 98 16:54:19 -358.676944 0.0574 BFGS: 99 16:54:19 -358.677050 0.0550 BFGS: 100 16:54:19 -358.666591 0.2209 BFGS: 101 16:54:19 -358.677214 0.0565 BFGS: 102 16:54:20 -358.677327 0.0596 BFGS: 103 16:54:20 -358.678447 0.1113 BFGS: 104 16:54:20 -358.679423 0.1423 BFGS: 105 16:54:20 -358.680083 0.1131 BFGS: 106 16:54:20 -358.680340 0.1152 BFGS: 107 16:54:20 -358.680794 0.0962 BFGS: 108 16:54:21 -358.681082 0.0507 BFGS: 109 16:54:21 -358.681127 0.0686 BFGS: 110 16:54:21 -358.681199 0.0301 BFGS: 111 16:54:21 -358.681226 0.0170 BFGS: 112 16:54:21 -358.681198 0.0583 BFGS: 113 16:54:21 -358.681244 0.0162 BFGS: 114 16:54:22 -358.681255 0.0159 BFGS: 115 16:54:22 -358.677585 0.2114 BFGS: 116 16:54:22 -358.681245 0.0568 BFGS: 117 16:54:22 -358.681237 0.0160 BFGS: 118 16:54:22 -358.681246 0.0160 BFGS: 119 16:54:22 -358.680006 0.2042 BFGS: 120 16:54:23 -358.681249 0.0567 BFGS: 121 16:54:23 -358.681178 0.0159 BFGS: 122 16:54:23 -358.681206 0.0160 BFGS: 123 16:54:24 -358.680831 0.0561 BFGS: 124 16:54:24 -358.681247 0.0160 BFGS: 125 16:54:24 -358.681227 0.0567 BFGS: 126 16:54:24 -358.681255 0.0161 BFGS: 127 16:54:24 -358.681260 0.0160 BFGS: 128 16:54:24 -358.676134 0.2079 BFGS: 129 16:54:25 -358.681163 0.0570 BFGS: 130 16:54:25 -358.681140 0.0173 BFGS: 131 16:54:25 -358.681187 0.0160 BFGS: 132 16:54:25 -358.680501 0.2054 BFGS: 133 16:54:25 -358.681216 0.0159 BFGS: 134 16:54:25 -358.681240 0.0159 BFGS: 135 16:54:25 -358.677668 0.2114 BFGS: 136 16:54:25 -358.681090 0.0568 BFGS: 137 16:54:26 -358.680875 0.0166 BFGS: 138 16:54:26 -358.680998 0.0164 BFGS: 139 16:54:26 -358.679667 0.2070 BFGS: 140 16:54:26 -358.681102 0.0162 BFGS: 141 16:54:27 -358.681183 0.0161 BFGS: 142 16:54:27 -358.679079 0.0570 BFGS: 143 16:54:27 -358.681009 0.0567 BFGS: 144 16:54:28 -358.680586 0.0209 BFGS: 145 16:54:28 -358.680802 0.0167 BFGS: 146 16:54:28 -358.680343 0.0568 BFGS: 147 16:54:28 -358.680992 0.0164 BFGS: 148 16:54:29 -358.681119 0.0162 BFGS: 149 16:54:29 -358.679350 0.0570 BFGS: 150 16:54:30 -358.681207 0.0567 BFGS: 151 16:54:30 -358.680518 0.0188 BFGS: 152 16:54:30 -358.680733 0.0168 BFGS: 153 16:54:30 -358.680584 0.0569 BFGS: 154 16:54:31 -358.680925 0.0165 BFGS: 155 16:54:31 -358.681054 0.0163 BFGS: 156 16:54:32 -358.679593 0.0570 BFGS: 157 16:54:32 -358.681209 0.0160 BFGS: 158 16:54:32 -358.681029 0.0568 BFGS: 159 16:54:33 -358.681235 0.0160 BFGS: 160 16:54:33 -358.681256 0.0160 BFGS: 161 16:54:33 -358.678205 0.2086 BFGS: 162 16:54:34 -358.680969 0.0568 BFGS: 163 16:54:34 -358.680740 0.0169 BFGS: 164 16:54:35 -358.680895 0.0165 BFGS: 165 16:54:35 -358.680213 0.0569 BFGS: 166 16:54:36 -358.681063 0.0163 BFGS: 167 16:54:36 -358.681185 0.0161 BFGS: 168 16:54:37 -358.679082 0.2115 BFGS: 169 16:54:37 -358.681199 0.0567 BFGS: 170 16:54:38 -358.680578 0.0171 BFGS: 171 16:54:38 -358.680756 0.0167 BFGS: 172 16:54:38 -358.680612 0.0568 BFGS: 173 16:54:38 -358.680929 0.0165 BFGS: 174 16:54:39 -358.681056 0.0163 BFGS: 175 16:54:39 -358.679653 0.0568 BFGS: 176 16:54:39 -358.681216 0.0161 BFGS: 177 16:54:39 -358.681016 0.0567 BFGS: 178 16:54:40 -358.681244 0.0160 BFGS: 179 16:54:40 -358.681255 0.0567 BFGS: 180 16:54:40 -358.681249 0.0160 BFGS: 181 16:54:41 -358.681253 0.0160 BFGS: 182 16:54:41 -358.677583 0.2056 BFGS: 183 16:54:41 -358.681026 0.0567 BFGS: 184 16:54:42 -358.680845 0.0182 BFGS: 185 16:54:42 -358.680969 0.0165 BFGS: 186 16:54:42 -358.679952 0.2038 BFGS: 187 16:54:42 -358.681062 0.0163 BFGS: 188 16:54:43 -358.681141 0.0162 BFGS: 189 16:54:43 -358.679053 0.2030 BFGS: 190 16:54:43 -358.681238 0.0160 BFGS: 191 16:54:43 -358.681061 0.0567 BFGS: 192 16:54:43 -358.681257 0.0160 BFGS: 193 16:54:44 -358.681223 0.0567 BFGS: 194 16:54:44 -358.681261 0.0160 BFGS: 195 16:54:44 -358.681252 0.0567 BFGS: 196 16:54:45 -358.681259 0.0567 BFGS: 197 16:54:45 -358.680545 0.0207 BFGS: 198 16:54:45 -358.680734 0.0169 BFGS: 199 16:54:45 -358.680714 0.0567 BFGS: 200 16:54:45 -358.680905 0.0165 BFGS: 201 16:54:45 -358.681029 0.0164 BFGS: 202 16:54:45 -358.679685 0.0605 BFGS: 203 16:54:45 -358.681178 0.0161 BFGS: 204 16:54:45 -358.681163 0.0567 BFGS: 205 16:54:45 -358.681204 0.0161 BFGS: 206 16:54:45 -358.681224 0.0160 BFGS: 207 16:54:45 -358.679005 0.0569 BFGS: 208 16:54:45 -358.680852 0.0568 BFGS: 209 16:54:45 -358.680659 0.0169 BFGS: 210 16:54:46 -358.680838 0.0166 BFGS: 211 16:54:46 -358.680295 0.0568 BFGS: 212 16:54:46 -358.681010 0.0164 BFGS: 213 16:54:46 -358.681136 0.0162 BFGS: 214 16:54:46 -358.679310 0.0568 BFGS: 215 16:54:46 -358.681146 0.0567 BFGS: 216 16:54:46 -358.680566 0.0171 BFGS: 217 16:54:46 -358.680748 0.0167 BFGS: 218 16:54:46 -358.680590 0.0567 BFGS: 219 16:54:47 -358.680922 0.0165 BFGS: 220 16:54:47 -358.681051 0.0163 BFGS: 221 16:54:47 -358.679603 0.0568 BFGS: 222 16:54:48 -358.681215 0.0161 BFGS: 223 16:54:48 -358.681013 0.0567 BFGS: 224 16:54:48 -358.681243 0.0160 BFGS: 225 16:54:48 -358.681261 0.0567 BFGS: 226 16:54:49 -358.681248 0.0160 BFGS: 227 16:54:49 -358.681252 0.0160 BFGS: 228 16:54:49 -358.677862 0.2060 BFGS: 229 16:54:49 -358.681002 0.0567 BFGS: 230 16:54:50 -358.680748 0.0169 BFGS: 231 16:54:50 -358.680897 0.0166 BFGS: 232 16:54:50 -358.680161 0.0569 BFGS: 233 16:54:50 -358.681069 0.0163 BFGS: 234 16:54:51 -358.681195 0.0161 BFGS: 235 16:54:51 -358.678490 0.2057 BFGS: 236 16:54:51 -358.681176 0.0567 BFGS: 237 16:54:51 -358.680608 0.0170 BFGS: 238 16:54:51 -358.680780 0.0167 BFGS: 239 16:54:51 -358.680509 0.0568 BFGS: 240 16:54:52 -358.680955 0.0165 BFGS: 241 16:54:52 -358.681084 0.0163 BFGS: 242 16:54:52 -358.679424 0.2051 BFGS: 243 16:54:52 -358.681187 0.0161 BFGS: 244 16:54:52 -358.681233 0.0567 BFGS: 245 16:54:52 -358.681207 0.0161 BFGS: 246 16:54:52 -358.681223 0.0161 BFGS: 247 16:54:52 -358.678692 0.2026 BFGS: 248 16:54:52 -358.681059 0.0567 BFGS: 249 16:54:52 -358.680608 0.0170 BFGS: 250 16:54:52 -358.680786 0.0167 BFGS: 251 16:54:52 -358.680491 0.0568 BFGS: 252 16:54:53 -358.680959 0.0164 BFGS: 253 16:54:53 -358.681086 0.0163 BFGS: 254 16:54:53 -358.679500 0.0569 BFGS: 255 16:54:53 -358.681249 0.0160 BFGS: 256 16:54:53 -358.680902 0.0568 BFGS: 257 16:54:53 -358.681222 0.0567 BFGS: 258 16:54:53 -358.680541 0.0171 BFGS: 259 16:54:53 -358.680725 0.0168 BFGS: 260 16:54:53 -358.680657 0.0567 BFGS: 261 16:54:53 -358.680901 0.0165 BFGS: 262 16:54:53 -358.681032 0.0163 BFGS: 263 16:54:53 -358.679677 0.0568 BFGS: 264 16:54:54 -358.681197 0.0161 BFGS: 265 16:54:54 -358.681077 0.0567 BFGS: 266 16:54:54 -358.681226 0.0161 BFGS: 267 16:54:54 -358.681248 0.0160 BFGS: 268 16:54:54 -358.678562 0.2038 BFGS: 269 16:54:54 -358.680976 0.0567 BFGS: 270 16:54:54 -358.680643 0.0169 BFGS: 271 16:54:54 -358.680818 0.0167 BFGS: 272 16:54:54 -358.680407 0.0568 BFGS: 273 16:54:54 -358.680987 0.0164 BFGS: 274 16:54:54 -358.681114 0.0162 BFGS: 275 16:54:54 -358.679412 0.0569 BFGS: 276 16:54:54 -358.681232 0.0567 BFGS: 277 16:54:54 -358.680542 0.0172 BFGS: 278 16:54:54 -358.680725 0.0168 BFGS: 279 16:54:54 -358.680675 0.0568 BFGS: 280 16:54:54 -358.680900 0.0165 BFGS: 281 16:54:55 -358.681030 0.0163 BFGS: 282 16:54:55 -358.679691 0.0569 BFGS: 283 16:54:55 -358.681195 0.0161 BFGS: 284 16:54:55 -358.681090 0.0567 BFGS: 285 16:54:55 -358.681223 0.0161 BFGS: 286 16:54:55 -358.681245 0.0160 BFGS: 287 16:54:55 -358.678559 0.2030 BFGS: 288 16:54:55 -358.680984 0.0567 BFGS: 289 16:54:55 -358.680638 0.0169 BFGS: 290 16:54:55 -358.680813 0.0167 BFGS: 291 16:54:55 -358.680411 0.0568 BFGS: 292 16:54:55 -358.680984 0.0164 BFGS: 293 16:54:55 -358.681110 0.0162 BFGS: 294 16:54:55 -358.679413 0.0569 BFGS: 295 16:54:55 -358.681244 0.0567 BFGS: 296 16:54:55 -358.680537 0.0172 BFGS: 297 16:54:55 -358.680720 0.0168 BFGS: 298 16:54:55 -358.680681 0.0568 BFGS: 299 16:54:55 -358.680896 0.0165 BFGS: 300 16:54:55 -358.681026 0.0164 BFGS: 301 16:54:56 -358.679694 0.0569 BFGS: 302 16:54:56 -358.681192 0.0161 BFGS: 303 16:54:56 -358.681101 0.0567 BFGS: 304 16:54:56 -358.681221 0.0161 BFGS: 305 16:54:56 -358.681243 0.0160 BFGS: 306 16:54:56 -358.678562 0.2029 BFGS: 307 16:54:56 -358.680992 0.0567 BFGS: 308 16:54:56 -358.680633 0.0169 BFGS: 309 16:54:56 -358.680809 0.0167 BFGS: 310 16:54:56 -358.680418 0.0568 BFGS: 311 16:54:56 -358.680980 0.0164 BFGS: 312 16:54:56 -358.681108 0.0162 BFGS: 313 16:54:56 -358.679415 0.0569 BFGS: 314 16:54:56 -358.681255 0.0567 BFGS: 315 16:54:56 -358.680532 0.0172 BFGS: 316 16:54:56 -358.680716 0.0168 BFGS: 317 16:54:56 -358.680689 0.0568 BFGS: 318 16:54:56 -358.680892 0.0165 BFGS: 319 16:54:57 -358.681023 0.0164 BFGS: 320 16:54:57 -358.679696 0.0569 BFGS: 321 16:54:57 -358.681189 0.0161 BFGS: 322 16:54:57 -358.681112 0.0567 BFGS: 323 16:54:57 -358.681218 0.0161 BFGS: 324 16:54:57 -358.681240 0.0160 BFGS: 325 16:54:57 -358.678566 0.2029 BFGS: 326 16:54:57 -358.681000 0.0567 BFGS: 327 16:54:57 -358.680629 0.0170 BFGS: 328 16:54:57 -358.680806 0.0167 BFGS: 329 16:54:57 -358.680424 0.0568 BFGS: 330 16:54:57 -358.680977 0.0164 BFGS: 331 16:54:57 -358.681105 0.0162 BFGS: 332 16:54:57 -358.679417 0.0569 BFGS: 333 16:54:57 -358.681266 0.0567 BFGS: 334 16:54:57 -358.680528 0.0172 BFGS: 335 16:54:57 -358.680712 0.0168 BFGS: 336 16:54:57 -358.680695 0.0568 BFGS: 337 16:54:57 -358.680889 0.0166 BFGS: 338 16:54:57 -358.681020 0.0164 BFGS: 339 16:54:57 -358.679700 0.0569 BFGS: 340 16:54:58 -358.681187 0.0161 BFGS: 341 16:54:58 -358.681122 0.0567 BFGS: 342 16:54:58 -358.681216 0.0161 BFGS: 343 16:54:58 -358.681238 0.0161 BFGS: 344 16:54:58 -358.678573 0.2029 BFGS: 345 16:54:58 -358.681008 0.0567 BFGS: 346 16:54:58 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0.2026 BFGS: 373 16:55:00 -358.681240 0.0160 BFGS: 374 16:55:00 -358.681048 0.0567 BFGS: 375 16:55:00 -358.681262 0.0160 BFGS: 376 16:55:00 -358.681239 0.0567 BFGS: 377 16:55:00 -358.681266 0.0160 BFGS: 378 16:55:00 -358.681268 0.0160 BFGS: 379 16:55:00 -358.678096 0.2015 BFGS: 380 16:55:00 -358.680917 0.0567 BFGS: 381 16:55:00 -358.680646 0.0169 BFGS: 382 16:55:00 -358.680825 0.0166 BFGS: 383 16:55:01 -358.680322 0.0568 BFGS: 384 16:55:01 -358.681001 0.0164 BFGS: 385 16:55:01 -358.681131 0.0162 BFGS: 386 16:55:01 -358.678987 0.2020 BFGS: 387 16:55:01 -358.681240 0.0160 BFGS: 388 16:55:01 -358.681059 0.0567 BFGS: 389 16:55:01 -358.681261 0.0160 BFGS: 390 16:55:02 -358.681243 0.0567 BFGS: 391 16:55:02 -358.681265 0.0160 BFGS: 392 16:55:02 -358.681267 0.0160 BFGS: 393 16:55:02 -358.677898 0.2043 BFGS: 394 16:55:02 -358.680938 0.0567 BFGS: 395 16:55:03 -358.680645 0.0169 BFGS: 396 16:55:03 -358.680825 0.0166 BFGS: 397 16:55:03 -358.680341 0.0568 BFGS: 398 16:55:03 -358.681000 0.0164 BFGS: 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0.0569 BFGS: 9675 17:02:21 -358.681212 0.0567 BFGS: 9676 17:02:21 -358.680544 0.0171 BFGS: 9677 17:02:21 -358.680727 0.0168 BFGS: 9678 17:02:21 -358.680599 0.0568 BFGS: 9679 17:02:21 -358.680905 0.0166 BFGS: 9680 17:02:21 -358.681038 0.0164 BFGS: 9681 17:02:21 -358.679534 0.0569 BFGS: 9682 17:02:21 -358.681207 0.0161 BFGS: 9683 17:02:21 -358.681101 0.0567 BFGS: 9684 17:02:21 -358.681235 0.0161 BFGS: 9685 17:02:21 -358.681258 0.0160 BFGS: 9686 17:02:21 -358.678707 0.2024 BFGS: 9687 17:02:21 -358.680854 0.0568 BFGS: 9688 17:02:21 -358.680655 0.0170 BFGS: 9689 17:02:21 -358.680834 0.0167 BFGS: 9690 17:02:21 -358.680248 0.0568 BFGS: 9691 17:02:21 -358.681008 0.0164 BFGS: 9692 17:02:21 -358.681138 0.0162 BFGS: 9693 17:02:21 -358.679190 0.0569 BFGS: 9694 17:02:21 -358.681208 0.0567 BFGS: 9695 17:02:21 -358.680545 0.0171 BFGS: 9696 17:02:21 -358.680728 0.0168 BFGS: 9697 17:02:21 -358.680596 0.0568 BFGS: 9698 17:02:22 -358.680906 0.0165 BFGS: 9699 17:02:22 -358.681039 0.0164 BFGS: 9700 17:02:22 -358.679530 0.0569 BFGS: 9701 17:02:22 -358.681208 0.0161 BFGS: 9702 17:02:22 -358.681097 0.0567 BFGS: 9703 17:02:22 -358.681236 0.0161 BFGS: 9704 17:02:22 -358.681259 0.0160 BFGS: 9705 17:02:22 -358.678703 0.2024 BFGS: 9706 17:02:22 -358.680850 0.0568 BFGS: 9707 17:02:22 -358.680656 0.0170 BFGS: 9708 17:02:22 -358.680835 0.0167 BFGS: 9709 17:02:22 -358.680245 0.0568 BFGS: 9710 17:02:22 -358.681009 0.0164 BFGS: 9711 17:02:22 -358.681139 0.0162 BFGS: 9712 17:02:22 -358.679186 0.0569 BFGS: 9713 17:02:22 -358.681205 0.0567 BFGS: 9714 17:02:22 -358.680546 0.0171 BFGS: 9715 17:02:22 -358.680729 0.0168 BFGS: 9716 17:02:22 -358.680592 0.0568 BFGS: 9717 17:02:22 -358.680907 0.0165 BFGS: 9718 17:02:22 -358.681040 0.0164 BFGS: 9719 17:02:22 -358.679527 0.0569 BFGS: 9720 17:02:22 -358.681209 0.0161 BFGS: 9721 17:02:22 -358.681094 0.0567 BFGS: 9722 17:02:22 -358.681237 0.0161 BFGS: 9723 17:02:22 -358.681260 0.0160 BFGS: 9724 17:02:23 -358.678699 0.2024 BFGS: 9725 17:02:23 -358.680847 0.0568 BFGS: 9726 17:02:23 -358.680657 0.0170 BFGS: 9727 17:02:23 -358.680836 0.0167 BFGS: 9728 17:02:23 -358.680242 0.0568 BFGS: 9729 17:02:23 -358.681010 0.0164 BFGS: 9730 17:02:23 -358.681140 0.0162 BFGS: 9731 17:02:23 -358.679183 0.0569 BFGS: 9732 17:02:23 -358.681201 0.0567 BFGS: 9733 17:02:23 -358.680547 0.0171 BFGS: 9734 17:02:23 -358.680730 0.0168 BFGS: 9735 17:02:23 -358.680589 0.0568 BFGS: 9736 17:02:23 -358.680908 0.0165 BFGS: 9737 17:02:23 -358.681041 0.0164 BFGS: 9738 17:02:23 -358.679524 0.0569 BFGS: 9739 17:02:23 -358.681210 0.0161 BFGS: 9740 17:02:23 -358.681091 0.0567 BFGS: 9741 17:02:23 -358.681238 0.0161 BFGS: 9742 17:02:23 -358.681260 0.0160 BFGS: 9743 17:02:23 -358.678695 0.2024 BFGS: 9744 17:02:23 -358.680844 0.0568 BFGS: 9745 17:02:23 -358.680658 0.0170 BFGS: 9746 17:02:23 -358.680837 0.0167 BFGS: 9747 17:02:23 -358.680239 0.0568 BFGS: 9748 17:02:23 -358.681011 0.0164 BFGS: 9749 17:02:24 -358.681141 0.0162 BFGS: 9750 17:02:24 -358.679180 0.0569 BFGS: 9751 17:02:24 -358.681199 0.0567 BFGS: 9752 17:02:24 -358.680548 0.0171 BFGS: 9753 17:02:24 -358.680731 0.0168 BFGS: 9754 17:02:24 -358.680586 0.0568 BFGS: 9755 17:02:24 -358.680909 0.0165 BFGS: 9756 17:02:24 -358.681042 0.0163 BFGS: 9757 17:02:24 -358.679521 0.0569 BFGS: 9758 17:02:24 -358.681210 0.0161 BFGS: 9759 17:02:24 -358.681088 0.0567 BFGS: 9760 17:02:24 -358.681239 0.0161 BFGS: 9761 17:02:24 -358.681261 0.0160 BFGS: 9762 17:02:24 -358.678692 0.2024 BFGS: 9763 17:02:24 -358.680841 0.0568 BFGS: 9764 17:02:24 -358.680659 0.0170 BFGS: 9765 17:02:24 -358.680838 0.0167 BFGS: 9766 17:02:24 -358.680236 0.0568 BFGS: 9767 17:02:24 -358.681011 0.0164 BFGS: 9768 17:02:24 -358.681142 0.0162 BFGS: 9769 17:02:24 -358.679177 0.2021 BFGS: 9770 17:02:24 -358.681257 0.0567 BFGS: 9771 17:02:24 -358.680530 0.0171 BFGS: 9772 17:02:24 -358.680713 0.0168 BFGS: 9773 17:02:24 -358.680644 0.0568 BFGS: 9774 17:02:25 -358.680891 0.0166 BFGS: 9775 17:02:25 -358.681025 0.0164 BFGS: 9776 17:02:25 -358.679584 0.0569 BFGS: 9777 17:02:25 -358.681194 0.0161 BFGS: 9778 17:02:25 -358.681147 0.0567 BFGS: 9779 17:02:25 -358.681223 0.0161 BFGS: 9780 17:02:25 -358.681245 0.0160 BFGS: 9781 17:02:25 -358.678761 0.2024 BFGS: 9782 17:02:25 -358.680899 0.0568 BFGS: 9783 17:02:25 -358.680641 0.0170 BFGS: 9784 17:02:25 -358.680821 0.0167 BFGS: 9785 17:02:25 -358.680292 0.0568 BFGS: 9786 17:02:25 -358.680995 0.0164 BFGS: 9787 17:02:25 -358.681126 0.0162 BFGS: 9788 17:02:25 -358.679233 0.0569 BFGS: 9789 17:02:25 -358.681251 0.0567 BFGS: 9790 17:02:25 -358.680532 0.0171 BFGS: 9791 17:02:25 -358.680716 0.0168 BFGS: 9792 17:02:25 -358.680638 0.0568 BFGS: 9793 17:02:25 -358.680894 0.0166 BFGS: 9794 17:02:25 -358.681027 0.0164 BFGS: 9795 17:02:25 -358.679572 0.0569 BFGS: 9796 17:02:25 -358.681196 0.0161 BFGS: 9797 17:02:25 -358.681138 0.0567 BFGS: 9798 17:02:25 -358.681225 0.0161 BFGS: 9799 17:02:26 -358.681247 0.0160 BFGS: 9800 17:02:26 -358.678750 0.2024 BFGS: 9801 17:02:26 -358.680890 0.0568 BFGS: 9802 17:02:26 -358.680643 0.0170 BFGS: 9803 17:02:26 -358.680823 0.0167 BFGS: 9804 17:02:26 -358.680284 0.0568 BFGS: 9805 17:02:26 -358.680997 0.0164 BFGS: 9806 17:02:26 -358.681128 0.0162 BFGS: 9807 17:02:26 -358.679225 0.0569 BFGS: 9808 17:02:26 -358.681244 0.0567 BFGS: 9809 17:02:26 -358.680534 0.0171 BFGS: 9810 17:02:26 -358.680718 0.0168 BFGS: 9811 17:02:26 -358.680630 0.0568 BFGS: 9812 17:02:26 -358.680896 0.0166 BFGS: 9813 17:02:26 -358.681029 0.0164 BFGS: 9814 17:02:26 -358.679564 0.0569 BFGS: 9815 17:02:26 -358.681198 0.0161 BFGS: 9816 17:02:26 -358.681131 0.0567 BFGS: 9817 17:02:26 -358.681227 0.0161 BFGS: 9818 17:02:26 -358.681249 0.0160 BFGS: 9819 17:02:26 -358.678742 0.2024 BFGS: 9820 17:02:26 -358.680883 0.0568 BFGS: 9821 17:02:26 -358.680646 0.0170 BFGS: 9822 17:02:26 -358.680825 0.0167 BFGS: 9823 17:02:26 -358.680277 0.0568 BFGS: 9824 17:02:27 -358.680999 0.0164 BFGS: 9825 17:02:27 -358.681130 0.0162 BFGS: 9826 17:02:27 -358.679218 0.0569 BFGS: 9827 17:02:27 -358.681237 0.0567 BFGS: 9828 17:02:27 -358.680537 0.0171 BFGS: 9829 17:02:27 -358.680720 0.0168 BFGS: 9830 17:02:27 -358.680624 0.0568 BFGS: 9831 17:02:27 -358.680898 0.0166 BFGS: 9832 17:02:27 -358.681031 0.0164 BFGS: 9833 17:02:27 -358.679558 0.0569 BFGS: 9834 17:02:27 -358.681200 0.0161 BFGS: 9835 17:02:27 -358.681124 0.0567 BFGS: 9836 17:02:27 -358.681229 0.0161 BFGS: 9837 17:02:27 -358.681251 0.0160 BFGS: 9838 17:02:27 -358.678735 0.2024 BFGS: 9839 17:02:27 -358.680877 0.0568 BFGS: 9840 17:02:27 -358.680648 0.0170 BFGS: 9841 17:02:27 -358.680827 0.0167 BFGS: 9842 17:02:27 -358.680271 0.0568 BFGS: 9843 17:02:27 -358.681001 0.0164 BFGS: 9844 17:02:27 -358.681132 0.0162 BFGS: 9845 17:02:27 -358.679212 0.0569 BFGS: 9846 17:02:27 -358.681230 0.0567 BFGS: 9847 17:02:27 -358.680539 0.0171 BFGS: 9848 17:02:27 -358.680722 0.0168 BFGS: 9849 17:02:28 -358.680618 0.0568 BFGS: 9850 17:02:28 -358.680900 0.0166 BFGS: 9851 17:02:28 -358.681033 0.0164 BFGS: 9852 17:02:28 -358.679552 0.0569 BFGS: 9853 17:02:28 -358.681202 0.0161 BFGS: 9854 17:02:28 -358.681118 0.0567 BFGS: 9855 17:02:28 -358.681230 0.0161 BFGS: 9856 17:02:28 -358.681253 0.0160 BFGS: 9857 17:02:28 -358.678728 0.2024 BFGS: 9858 17:02:28 -358.680871 0.0568 BFGS: 9859 17:02:28 -358.680650 0.0170 BFGS: 9860 17:02:28 -358.680829 0.0167 BFGS: 9861 17:02:28 -358.680265 0.0568 BFGS: 9862 17:02:28 -358.681003 0.0164 BFGS: 9863 17:02:28 -358.681134 0.0162 BFGS: 9864 17:02:28 -358.679206 0.0569 BFGS: 9865 17:02:28 -358.681225 0.0567 BFGS: 9866 17:02:28 -358.680540 0.0171 BFGS: 9867 17:02:28 -358.680723 0.0168 BFGS: 9868 17:02:28 -358.680612 0.0568 BFGS: 9869 17:02:28 -358.680901 0.0166 BFGS: 9870 17:02:28 -358.681034 0.0164 BFGS: 9871 17:02:28 -358.679546 0.0569 BFGS: 9872 17:02:28 -358.681203 0.0161 BFGS: 9873 17:02:28 -358.681113 0.0567 BFGS: 9874 17:02:29 -358.681232 0.0161 BFGS: 9875 17:02:29 -358.681254 0.0160 BFGS: 9876 17:02:29 -358.678721 0.2024 BFGS: 9877 17:02:29 -358.680865 0.0568 BFGS: 9878 17:02:29 -358.680651 0.0170 BFGS: 9879 17:02:29 -358.680830 0.0167 BFGS: 9880 17:02:29 -358.680260 0.0568 BFGS: 9881 17:02:29 -358.681004 0.0164 BFGS: 9882 17:02:29 -358.681135 0.0162 BFGS: 9883 17:02:29 -358.679201 0.0569 BFGS: 9884 17:02:29 -358.681220 0.0567 BFGS: 9885 17:02:29 -358.680542 0.0171 BFGS: 9886 17:02:29 -358.680725 0.0168 BFGS: 9887 17:02:29 -358.680607 0.0568 BFGS: 9888 17:02:29 -358.680903 0.0166 BFGS: 9889 17:02:29 -358.681036 0.0164 BFGS: 9890 17:02:29 -358.679541 0.0569 BFGS: 9891 17:02:29 -358.681205 0.0161 BFGS: 9892 17:02:29 -358.681108 0.0567 BFGS: 9893 17:02:29 -358.681233 0.0161 BFGS: 9894 17:02:29 -358.681256 0.0160 BFGS: 9895 17:02:29 -358.678716 0.2024 BFGS: 9896 17:02:29 -358.680861 0.0568 BFGS: 9897 17:02:29 -358.680653 0.0170 BFGS: 9898 17:02:29 -358.680832 0.0167 BFGS: 9899 17:02:29 -358.680255 0.0568 BFGS: 9900 17:02:30 -358.681006 0.0164 BFGS: 9901 17:02:30 -358.681136 0.0162 BFGS: 9902 17:02:30 -358.679196 0.0569 BFGS: 9903 17:02:30 -358.681215 0.0567 BFGS: 9904 17:02:30 -358.680543 0.0171 BFGS: 9905 17:02:30 -358.680726 0.0168 BFGS: 9906 17:02:30 -358.680602 0.0568 BFGS: 9907 17:02:30 -358.680904 0.0166 BFGS: 9908 17:02:30 -358.681037 0.0164 BFGS: 9909 17:02:30 -358.679537 0.0569 BFGS: 9910 17:02:30 -358.681206 0.0161 BFGS: 9911 17:02:30 -358.681104 0.0567 BFGS: 9912 17:02:30 -358.681235 0.0161 BFGS: 9913 17:02:30 -358.681257 0.0160 BFGS: 9914 17:02:30 -358.678711 0.2024 BFGS: 9915 17:02:30 -358.680856 0.0568 BFGS: 9916 17:02:30 -358.680654 0.0170 BFGS: 9917 17:02:30 -358.680833 0.0167 BFGS: 9918 17:02:30 -358.680251 0.0568 BFGS: 9919 17:02:30 -358.681007 0.0164 BFGS: 9920 17:02:30 -358.681138 0.0162 BFGS: 9921 17:02:30 -358.679192 0.0569 BFGS: 9922 17:02:30 -358.681211 0.0567 BFGS: 9923 17:02:30 -358.680545 0.0171 BFGS: 9924 17:02:30 -358.680727 0.0168 BFGS: 9925 17:02:31 -358.680598 0.0568 BFGS: 9926 17:02:31 -358.680905 0.0165 BFGS: 9927 17:02:31 -358.681038 0.0164 BFGS: 9928 17:02:31 -358.679532 0.0569 BFGS: 9929 17:02:31 -358.681207 0.0161 BFGS: 9930 17:02:31 -358.681100 0.0567 BFGS: 9931 17:02:31 -358.681236 0.0161 BFGS: 9932 17:02:31 -358.681258 0.0160 BFGS: 9933 17:02:31 -358.678706 0.2024 BFGS: 9934 17:02:31 -358.680852 0.0568 BFGS: 9935 17:02:31 -358.680655 0.0170 BFGS: 9936 17:02:31 -358.680834 0.0167 BFGS: 9937 17:02:31 -358.680247 0.0568 BFGS: 9938 17:02:31 -358.681008 0.0164 BFGS: 9939 17:02:31 -358.681139 0.0162 BFGS: 9940 17:02:31 -358.679188 0.0569 BFGS: 9941 17:02:31 -358.681207 0.0567 BFGS: 9942 17:02:31 -358.680546 0.0171 BFGS: 9943 17:02:31 -358.680729 0.0168 BFGS: 9944 17:02:31 -358.680594 0.0568 BFGS: 9945 17:02:31 -358.680906 0.0165 BFGS: 9946 17:02:31 -358.681039 0.0164 BFGS: 9947 17:02:31 -358.679529 0.0569 BFGS: 9948 17:02:31 -358.681208 0.0161 BFGS: 9949 17:02:31 -358.681096 0.0567 BFGS: 9950 17:02:32 -358.681237 0.0161 BFGS: 9951 17:02:32 -358.681259 0.0160 BFGS: 9952 17:02:32 -358.678702 0.2024 BFGS: 9953 17:02:32 -358.680849 0.0568 BFGS: 9954 17:02:32 -358.680656 0.0170 BFGS: 9955 17:02:32 -358.680835 0.0167 BFGS: 9956 17:02:32 -358.680243 0.0568 BFGS: 9957 17:02:32 -358.681009 0.0164 BFGS: 9958 17:02:32 -358.681140 0.0162 BFGS: 9959 17:02:32 -358.679184 0.0569 BFGS: 9960 17:02:32 -358.681203 0.0567 BFGS: 9961 17:02:32 -358.680547 0.0171 BFGS: 9962 17:02:32 -358.680730 0.0168 BFGS: 9963 17:02:32 -358.680591 0.0568 BFGS: 9964 17:02:32 -358.680907 0.0165 BFGS: 9965 17:02:32 -358.681040 0.0164 BFGS: 9966 17:02:32 -358.679525 0.0569 BFGS: 9967 17:02:32 -358.681209 0.0161 BFGS: 9968 17:02:32 -358.681093 0.0567 BFGS: 9969 17:02:32 -358.681238 0.0161 BFGS: 9970 17:02:32 -358.681260 0.0160 BFGS: 9971 17:02:32 -358.678698 0.2024 BFGS: 9972 17:02:32 -358.680845 0.0568 BFGS: 9973 17:02:32 -358.680657 0.0170 BFGS: 9974 17:02:32 -358.680836 0.0167 BFGS: 9975 17:02:32 -358.680240 0.0568 BFGS: 9976 17:02:33 -358.681010 0.0164 BFGS: 9977 17:02:33 -358.681141 0.0162 BFGS: 9978 17:02:33 -358.679181 0.0569 BFGS: 9979 17:02:33 -358.681200 0.0567 BFGS: 9980 17:02:33 -358.680548 0.0171 BFGS: 9981 17:02:33 -358.680731 0.0168 BFGS: 9982 17:02:33 -358.680588 0.0568 BFGS: 9983 17:02:33 -358.680908 0.0165 BFGS: 9984 17:02:33 -358.681041 0.0163 BFGS: 9985 17:02:33 -358.679522 0.0569 BFGS: 9986 17:02:33 -358.681210 0.0161 BFGS: 9987 17:02:33 -358.681090 0.0567 BFGS: 9988 17:02:33 -358.681239 0.0161 BFGS: 9989 17:02:33 -358.681261 0.0160 BFGS: 9990 17:02:33 -358.678694 0.2024 BFGS: 9991 17:02:33 -358.680842 0.0568 BFGS: 9992 17:02:33 -358.680658 0.0170 BFGS: 9993 17:02:33 -358.680837 0.0167 BFGS: 9994 17:02:33 -358.680237 0.0568 BFGS: 9995 17:02:33 -358.681011 0.0164 BFGS: 9996 17:02:33 -358.681141 0.0162 BFGS: 9997 17:02:33 -358.679178 0.0569 BFGS: 9998 17:02:33 -358.681197 0.0567 BFGS: 9999 17:02:33 -358.680549 0.0171 BFGS: 10000 17:02:33 -358.680731 0.0168 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014573777903041315 eV/Angstrom Maximum stress component: 0.0011165913375410642 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[1.72277624e-32 0.00000000e+00 2.11067298e-05] [0.00000000e+00 1.00000000e+00 5.00021107e-01] [6.66666667e-01 3.33333333e-01 3.33354440e-01] [6.66666667e-01 3.33333333e-01 8.33354440e-01] [3.33333333e-01 6.66666667e-01 6.66687773e-01] [3.33333333e-01 6.66666667e-01 1.66687773e-01] [0.00000000e+00 1.00000000e+00 8.76554625e-01] [3.04967347e-17 7.02605031e-17 3.76554625e-01] [6.66666667e-01 3.33333333e-01 2.09887959e-01] [6.66666667e-01 3.33333333e-01 7.09887959e-01] [3.33333333e-01 6.66666667e-01 5.43221292e-01] [3.33333333e-01 6.66666667e-01 4.32212920e-02] [6.70126596e-01 1.72176248e-01 3.74082446e-01] [8.27823752e-01 4.97950348e-01 3.74082446e-01] [5.02049652e-01 3.29873404e-01 3.74082446e-01] [8.27823752e-01 3.29873404e-01 8.74082446e-01] [5.02049652e-01 1.72176248e-01 8.74082446e-01] [6.70126596e-01 4.97950348e-01 8.74082446e-01] [3.36793262e-01 5.05509581e-01 7.07415779e-01] [4.94490419e-01 8.31283681e-01 7.07415779e-01] [1.68716319e-01 6.63206738e-01 7.07415779e-01] [4.94490419e-01 6.63206738e-01 2.07415779e-01] [1.68716319e-01 5.05509581e-01 2.07415779e-01] [3.36793262e-01 8.31283681e-01 2.07415779e-01] [3.45992898e-03 8.38842915e-01 4.07491124e-02] [1.61157085e-01 1.64617014e-01 4.07491124e-02] [8.35382986e-01 9.96540071e-01 4.07491124e-02] [1.61157085e-01 9.96540071e-01 5.40749112e-01] [8.35382986e-01 8.38842915e-01 5.40749112e-01] [3.45992898e-03 1.64617014e-01 5.40749112e-01] [0.00000000e+00 1.00000000e+00 7.88621498e-01] [3.60438972e-17 8.13548283e-17 2.88621498e-01] [6.66666667e-01 3.33333333e-01 1.21954832e-01] [6.66666667e-01 3.33333333e-01 6.21954832e-01] [3.33333333e-01 6.66666667e-01 4.55288165e-01] [3.33333333e-01 6.66666667e-01 9.55288165e-01] [6.72573232e-01 5.76668090e-02 4.02981965e-01] [9.42333191e-01 6.14906423e-01 4.02981965e-01] [3.85093577e-01 3.27426768e-01 4.02981965e-01] [9.42333191e-01 3.27426768e-01 9.02981965e-01] [3.85093577e-01 5.76668090e-02 9.02981965e-01] [6.72573232e-01 6.14906423e-01 9.02981965e-01] [3.39239899e-01 3.91000142e-01 7.36315298e-01] [6.08999858e-01 9.48239757e-01 7.36315298e-01] [5.17602434e-02 6.60760101e-01 7.36315298e-01] [6.08999858e-01 6.60760101e-01 2.36315298e-01] [5.17602434e-02 3.91000142e-01 2.36315298e-01] [3.39239899e-01 9.48239757e-01 2.36315298e-01] [5.90656560e-03 7.24333476e-01 6.96486316e-02] [2.75666524e-01 2.81573090e-01 6.96486316e-02] [7.18426910e-01 9.94093434e-01 6.96486316e-02] [2.75666524e-01 9.94093434e-01 5.69648632e-01] [7.18426910e-01 7.24333476e-01 5.69648632e-01] [5.90656560e-03 2.81573090e-01 5.69648632e-01]] cellpar = Cell([[8.944517198903094, -2.251677068988127e-17, 4.238124780873285e-17], [-4.472258599451547, 7.7461791188369045, 9.725089201367067e-17], [5.325678250942711e-17, 1.0420612389691384e-15, 12.46491643645386]]) forces = [[ 3.46461457e-23 7.42253656e-22 8.87868146e-06] [ 3.62903082e-23 7.45101429e-22 8.87868146e-06] [ 3.42351051e-23 7.42253656e-22 8.87868146e-06] [ 3.60847879e-23 7.45457401e-22 8.87868146e-06] [ 3.46461457e-23 7.42253656e-22 8.87868146e-06] [ 3.64380259e-23 7.45101429e-22 8.87868146e-06] [-1.61566183e-22 -3.16132234e-21 -3.78150701e-05] [-1.61566183e-22 -3.16132234e-21 -3.78150701e-05] [-1.62388264e-22 -3.16132234e-21 -3.78150701e-05] [-1.61977223e-22 -3.16061040e-21 -3.78150701e-05] [-1.61566183e-22 -3.16132234e-21 -3.78150701e-05] [-1.61334972e-22 -3.16132234e-21 -3.78150701e-05] [-2.82705149e-05 4.96038475e-05 -2.47466041e-05] [-2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [ 5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [-5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [ 2.82705149e-05 4.96038475e-05 -2.47466041e-05] [ 2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [-2.82705149e-05 4.96038475e-05 -2.47466041e-05] [-2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [ 5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [-5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [ 2.82705149e-05 4.96038475e-05 -2.47466041e-05] [ 2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [-2.82705149e-05 4.96038475e-05 -2.47466041e-05] [-2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [ 5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [-5.70934495e-05 -3.18939649e-07 -2.47466041e-05] [ 2.82705149e-05 4.96038475e-05 -2.47466041e-05] [ 2.88229346e-05 -4.92849078e-05 -2.47466041e-05] [-7.19056646e-21 -1.40695893e-19 -1.68297456e-03] [-7.19056646e-21 -1.40695893e-19 -1.68297456e-03] [-7.19015542e-21 -1.40695893e-19 -1.68297456e-03] [-7.19036094e-21 -1.40696249e-19 -1.68297456e-03] [-7.19056646e-21 -1.40695893e-19 -1.68297456e-03] [-7.19072060e-21 -1.40695893e-19 -1.68297456e-03] [ 5.31121257e-03 -1.37619192e-02 5.95375682e-04] [ 9.26256533e-03 1.14806046e-02 5.95375682e-04] [-1.45737779e-02 2.28131458e-03 5.95375682e-04] [ 1.45737779e-02 2.28131458e-03 5.95375682e-04] [-5.31121257e-03 -1.37619192e-02 5.95375682e-04] [-9.26256533e-03 1.14806046e-02 5.95375682e-04] [ 5.31121257e-03 -1.37619192e-02 5.95375682e-04] [ 9.26256533e-03 1.14806046e-02 5.95375682e-04] [-1.45737779e-02 2.28131458e-03 5.95375682e-04] [ 1.45737779e-02 2.28131458e-03 5.95375682e-04] [-5.31121257e-03 -1.37619192e-02 5.95375682e-04] [-9.26256533e-03 1.14806046e-02 5.95375682e-04] [ 5.31121257e-03 -1.37619192e-02 5.95375682e-04] [ 9.26256533e-03 1.14806046e-02 5.95375682e-04] [-1.45737779e-02 2.28131458e-03 5.95375682e-04] [ 1.45737779e-02 2.28131458e-03 5.95375682e-04] [-5.31121257e-03 -1.37619192e-02 5.95375682e-04] [-9.26256533e-03 1.14806046e-02 5.95375682e-04]] stress = [-8.04673083e-04 -8.04673083e-04 -1.11659134e-03 -1.96388435e-19 -8.85196675e-20 -4.65231067e-19] energy per atom = -6.538597033590779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0