element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2225', '1.7160555', '1.8387362', '0.31329433', '0.34467309', '0.14531544', '0.32582744', '0.029303822', '0.35890346', '0.31664296', '0.66068595', '0.37153969', '0.17858437', '0.8505704', '0.060612529', '0.97429808', '0.01392579', '0.99531722', '0.013327093', '0.32360957', '0.99112222', '0.023258967', '0.66890397', '0.0020672327', '0.15946543', '0.49655363', '0.26692549', '0.16075042', '0.8393471', '0.26129745', '0.15547153', '0.1681559', '0.23439927'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31329433 0.34467309 0.14531544] [0.32582744 0.02930382 0.35890346] [0.31664296 0.66068595 0.37153969] [0.17858437 0.8505704 0.06061253] [0.97429808 0.01392579 0.99531722] [0.01332709 0.32360957 0.99112222] [0.02325897 0.66890397 0.00206723] [0.15946543 0.49655363 0.26692549] [0.16075042 0.8393471 0.26129745] [0.15547153 0.1681559 0.23439927]] spacegroup = 33 cell = [[5.2225, 0, 0], [0, 8.9621, 0], [0, 0, 9.6028]] ========================================= Step Time Energy fmax BFGS: 0 22:13:02 -192.666609 0.866962 BFGS: 1 22:13:03 -192.867573 0.852570 BFGS: 2 22:13:03 -193.600054 0.783890 BFGS: 3 22:13:04 -194.172123 0.703072 BFGS: 4 22:13:04 -194.539419 0.604955 BFGS: 5 22:13:04 -194.726368 0.765964 BFGS: 6 22:13:05 -194.843071 0.864272 BFGS: 7 22:13:05 -195.023147 0.824583 BFGS: 8 22:13:05 -195.221396 0.689070 BFGS: 9 22:13:06 -195.416464 0.540740 BFGS: 10 22:13:07 -195.583291 0.514533 BFGS: 11 22:13:08 -195.720000 0.580433 BFGS: 12 22:13:08 -195.844829 0.669782 BFGS: 13 22:13:09 -195.964937 0.725143 BFGS: 14 22:13:10 -196.127146 0.698410 BFGS: 15 22:13:11 -196.292311 0.631790 BFGS: 16 22:13:11 -196.456716 0.656899 BFGS: 17 22:13:12 -196.609897 0.674486 BFGS: 18 22:13:12 -196.739270 0.679684 BFGS: 19 22:13:13 -196.846518 0.678628 BFGS: 20 22:13:13 -196.952091 0.672420 BFGS: 21 22:13:14 -197.049333 0.704944 BFGS: 22 22:13:14 -197.150518 0.695661 BFGS: 23 22:13:15 -197.249504 0.642210 BFGS: 24 22:13:16 -197.343578 0.615459 BFGS: 25 22:13:16 -197.432142 0.607710 BFGS: 26 22:13:17 -197.505397 0.590691 BFGS: 27 22:13:18 -197.579336 0.578091 BFGS: 28 22:13:18 -197.644122 0.566310 BFGS: 29 22:13:19 -197.702622 0.555290 BFGS: 30 22:13:20 -197.756749 0.544980 BFGS: 31 22:13:20 -197.807847 0.534686 BFGS: 32 22:13:21 -197.857827 0.525613 BFGS: 33 22:13:22 -197.906082 0.517411 BFGS: 34 22:13:22 -197.953631 0.507690 BFGS: 35 22:13:23 -198.000997 0.500398 BFGS: 36 22:13:24 -198.047834 0.491969 BFGS: 37 22:13:25 -198.095761 0.484329 BFGS: 38 22:13:25 -198.140265 0.477285 BFGS: 39 22:13:26 -198.186836 0.472139 BFGS: 40 22:13:26 -198.231889 0.459301 BFGS: 41 22:13:27 -198.276866 0.453203 BFGS: 42 22:13:27 -198.322429 0.447449 BFGS: 43 22:13:28 -198.367765 0.441628 BFGS: 44 22:13:29 -198.412870 0.435026 BFGS: 45 22:13:29 -198.459262 0.429344 BFGS: 46 22:13:30 -198.504559 0.423506 BFGS: 47 22:13:31 -198.549709 0.417754 BFGS: 48 22:13:32 -198.594719 0.411962 BFGS: 49 22:13:33 -198.638828 0.396485 BFGS: 50 22:13:33 -198.681575 0.388306 BFGS: 51 22:13:33 -198.726427 0.381513 BFGS: 52 22:13:34 -198.770386 0.374204 BFGS: 53 22:13:35 -198.813899 0.379027 BFGS: 54 22:13:36 -198.857026 0.386109 BFGS: 55 22:13:37 -198.899917 0.392710 BFGS: 56 22:13:37 -198.942371 0.398200 BFGS: 57 22:13:38 -198.984601 0.402504 BFGS: 58 22:13:38 -199.026626 0.405581 BFGS: 59 22:13:39 -199.068453 0.407427 BFGS: 60 22:13:40 -199.110093 0.411013 BFGS: 61 22:13:40 -199.151560 0.418973 BFGS: 62 22:13:41 -199.192820 0.425973 BFGS: 63 22:13:41 -199.233225 0.432577 BFGS: 64 22:13:42 -199.274049 0.437359 BFGS: 65 22:13:43 -199.314008 0.441327 BFGS: 66 22:13:44 -199.353500 0.444442 BFGS: 67 22:13:45 -199.393905 0.445261 BFGS: 68 22:13:46 -199.434406 0.444299 BFGS: 69 22:13:47 -199.474839 0.441588 BFGS: 70 22:13:47 -199.515548 0.436308 BFGS: 71 22:13:48 -199.555713 0.429950 BFGS: 72 22:13:48 -199.593467 0.409067 BFGS: 73 22:13:49 -199.633125 0.394193 BFGS: 74 22:13:50 -199.670968 0.378560 BFGS: 75 22:13:51 -199.711077 0.376776 BFGS: 76 22:13:51 -199.749369 0.371109 BFGS: 77 22:13:52 -199.788394 0.359819 BFGS: 78 22:13:53 -199.826483 0.342564 BFGS: 79 22:13:53 -199.864387 0.316748 BFGS: 80 22:13:54 -199.904190 0.311302 BFGS: 81 22:13:54 -199.942691 0.300034 BFGS: 82 22:13:55 -199.980243 0.277280 BFGS: 83 22:13:56 -200.020540 0.217536 BFGS: 84 22:13:57 -200.048218 0.252055 BFGS: 85 22:13:58 -200.092772 0.210881 BFGS: 86 22:13:58 -200.116735 0.216357 BFGS: 87 22:13:59 -200.134488 0.195348 BFGS: 88 22:14:00 -200.146352 0.168155 BFGS: 89 22:14:01 -200.158404 0.137078 BFGS: 90 22:14:02 -200.168316 0.106768 BFGS: 91 22:14:03 -200.176976 0.117892 BFGS: 92 22:14:03 -200.181974 0.115226 BFGS: 93 22:14:04 -200.185993 0.105344 BFGS: 94 22:14:05 -200.187885 0.105335 BFGS: 95 22:14:05 -200.190885 0.108161 BFGS: 96 22:14:06 -200.193891 0.101324 BFGS: 97 22:14:06 -200.197100 0.090367 BFGS: 98 22:14:07 -200.200041 0.087960 BFGS: 99 22:14:08 -200.202633 0.093854 BFGS: 100 22:14:09 -200.205189 0.111233 BFGS: 101 22:14:10 -200.209680 0.078694 BFGS: 102 22:14:10 -200.215713 0.082970 BFGS: 103 22:14:11 -200.218730 0.084704 BFGS: 104 22:14:12 -200.221814 0.081272 BFGS: 105 22:14:12 -200.225693 0.066519 BFGS: 106 22:14:13 -200.229212 0.038693 BFGS: 107 22:14:13 -200.231331 0.034497 BFGS: 108 22:14:14 -200.232096 0.034789 BFGS: 109 22:14:15 -200.232775 0.027137 BFGS: 110 22:14:16 -200.233267 0.021197 BFGS: 111 22:14:17 -200.233610 0.018502 BFGS: 112 22:14:17 -200.233704 0.022640 BFGS: 113 22:14:18 -200.233741 0.018498 BFGS: 114 22:14:18 -200.233809 0.011185 BFGS: 115 22:14:19 -200.233924 0.009366 BFGS: 116 22:14:20 -200.234053 0.008245 BFGS: 117 22:14:21 -200.234149 0.007778 BFGS: 118 22:14:21 -200.234194 0.008159 BFGS: 119 22:14:22 -200.234203 0.007752 BFGS: 120 22:14:23 -200.234196 0.006955 BFGS: 121 22:14:24 -200.234189 0.006601 BFGS: 122 22:14:25 -200.234191 0.007108 BFGS: 123 22:14:25 -200.234204 0.006987 BFGS: 124 22:14:26 -200.234221 0.006550 BFGS: 125 22:14:27 -200.234243 0.006146 BFGS: 126 22:14:27 -200.234263 0.006004 BFGS: 127 22:14:28 -200.234274 0.005302 BFGS: 128 22:14:29 -200.234271 0.005384 BFGS: 129 22:14:30 -200.234265 0.005752 BFGS: 130 22:14:30 -200.234264 0.005212 BFGS: 131 22:14:31 -200.234278 0.004620 BFGS: 132 22:14:32 -200.234312 0.004261 BFGS: 133 22:14:33 -200.234353 0.004224 BFGS: 134 22:14:34 -200.234385 0.004004 BFGS: 135 22:14:35 -200.234409 0.003636 BFGS: 136 22:14:36 -200.234421 0.002463 BFGS: 137 22:14:36 -200.234414 0.002466 BFGS: 138 22:14:37 -200.234401 0.002125 BFGS: 139 22:14:38 -200.234394 0.001667 BFGS: 140 22:14:38 -200.234391 0.001214 BFGS: 141 22:14:39 -200.234392 0.000871 BFGS: 142 22:14:40 -200.234397 0.000790 BFGS: 143 22:14:41 -200.234400 0.000791 BFGS: 144 22:14:42 -200.234403 0.000746 BFGS: 145 22:14:43 -200.234404 0.000629 BFGS: 146 22:14:44 -200.234404 0.000401 BFGS: 147 22:14:45 -200.234403 0.000307 BFGS: 148 22:14:46 -200.234403 0.000231 BFGS: 149 22:14:46 -200.234403 0.000161 BFGS: 150 22:14:47 -200.234403 0.000139 BFGS: 151 22:14:48 -200.234404 0.000113 BFGS: 152 22:14:50 -200.234404 0.000104 BFGS: 153 22:14:50 -200.234404 0.000093 BFGS: 154 22:14:51 -200.234404 0.000064 BFGS: 155 22:14:52 -200.234404 0.000038 BFGS: 156 22:14:53 -200.234404 0.000031 BFGS: 157 22:14:54 -200.234404 0.000031 BFGS: 158 22:14:55 -200.234404 0.000031 BFGS: 159 22:14:55 -200.234404 0.000016 BFGS: 160 22:14:56 -200.234404 0.000012 BFGS: 161 22:14:56 -200.234404 0.000009 BFGS: 162 22:14:57 -200.234404 0.000008 BFGS: 163 22:14:58 -200.234404 0.000006 BFGS: 164 22:14:59 -200.234404 0.000016 BFGS: 165 22:14:59 -200.234388 0.002730 BFGS: 166 22:15:00 -200.234404 0.000005 BFGS: 167 22:15:02 -200.234404 0.000003 BFGS: 168 22:15:02 -200.234404 0.000015 BFGS: 169 22:15:03 -200.234404 0.000001 BFGS: 170 22:15:03 -200.234404 0.000014 BFGS: 171 22:15:04 -200.234404 0.000006 BFGS: 172 22:15:05 -200.234404 0.000014 BFGS: 173 22:15:06 -200.234404 0.000001 BFGS: 174 22:15:07 -200.234404 0.000001 BFGS: 175 22:15:08 -200.234404 0.000001 BFGS: 176 22:15:08 -200.234404 0.000014 BFGS: 177 22:15:09 -200.234404 0.000001 BFGS: 178 22:15:10 -200.234404 0.000014 BFGS: 179 22:15:10 -200.234404 0.000001 BFGS: 180 22:15:11 -200.234404 0.000001 BFGS: 181 22:15:12 -200.234404 0.000001 BFGS: 182 22:15:13 -200.234404 0.000001 BFGS: 183 22:15:13 -200.234404 0.000001 BFGS: 184 22:15:14 -200.234404 0.000014 BFGS: 185 22:15:14 -200.234404 0.000001 BFGS: 186 22:15:14 -200.234404 0.000001 BFGS: 187 22:15:14 -200.234404 0.000000 BFGS: 188 22:15:14 -200.234404 0.000001 BFGS: 189 22:15:15 -200.234404 0.000000 BFGS: 190 22:15:16 -200.234404 0.000001 BFGS: 191 22:15:17 -200.234404 0.000000 BFGS: 192 22:15:17 -200.234404 0.000001 BFGS: 193 22:15:18 -200.234404 0.000000 BFGS: 194 22:15:18 -200.234404 0.000014 BFGS: 195 22:15:19 -200.234404 0.000001 BFGS: 196 22:15:20 -200.234404 0.000014 BFGS: 197 22:15:21 -200.234404 0.000000 BFGS: 198 22:15:21 -200.234404 0.000014 BFGS: 199 22:15:22 -200.234404 0.000000 BFGS: 200 22:15:23 -200.234404 0.000014 BFGS: 201 22:15:23 -200.234404 0.000001 BFGS: 202 22:15:24 -200.234404 0.000014 BFGS: 203 22:15:25 -200.234404 0.000001 BFGS: 204 22:15:26 -200.234404 0.000014 BFGS: 205 22:15:26 -200.234404 0.000001 BFGS: 206 22:15:27 -200.234404 0.000001 BFGS: 207 22:15:28 -200.234404 0.000001 BFGS: 208 22:15:28 -200.234404 0.000001 BFGS: 209 22:15:29 -200.234404 0.000001 BFGS: 210 22:15:30 -200.234404 0.000000 BFGS: 211 22:15:31 -200.234404 0.000001 BFGS: 212 22:15:31 -200.234404 0.000001 BFGS: 213 22:15:32 -200.234404 0.000001 BFGS: 214 22:15:33 -200.234404 0.000000 BFGS: 215 22:15:33 -200.234404 0.000001 BFGS: 216 22:15:34 -200.234404 0.000001 BFGS: 217 22:15:34 -200.234404 0.000014 BFGS: 218 22:15:35 -200.234404 0.000014 BFGS: 219 22:15:36 -200.234404 0.000001 BFGS: 220 22:15:37 -200.234404 0.000001 BFGS: 221 22:15:37 -200.234404 0.000014 BFGS: 222 22:15:38 -200.234404 0.000001 BFGS: 223 22:15:38 -200.234404 0.000001 BFGS: 224 22:15:39 -200.234404 0.000014 BFGS: 225 22:15:39 -200.234404 0.000014 BFGS: 226 22:15:40 -200.234404 0.000001 BFGS: 227 22:15:40 -200.234404 0.000014 BFGS: 228 22:15:41 -200.234404 0.000001 BFGS: 229 22:15:42 -200.234404 0.000001 BFGS: 230 22:15:43 -200.234404 0.000014 BFGS: 231 22:15:43 -200.234404 0.000014 BFGS: 232 22:15:44 -200.234404 0.000001 BFGS: 233 22:15:45 -200.234404 0.000014 BFGS: 234 22:15:45 -200.234404 0.000001 BFGS: 235 22:15:46 -200.234404 0.000001 BFGS: 236 22:15:47 -200.234404 0.000001 BFGS: 237 22:15:47 -200.234404 0.000014 BFGS: 238 22:15:48 -200.234404 0.000001 BFGS: 239 22:15:49 -200.234404 0.000000 BFGS: 240 22:15:49 -200.234404 0.000014 BFGS: 241 22:15:50 -200.234404 0.000014 BFGS: 242 22:15:51 -200.234404 0.000001 BFGS: 243 22:15:52 -200.234404 0.000001 BFGS: 244 22:15:52 -200.234404 0.000001 BFGS: 245 22:15:53 -200.234404 0.000001 BFGS: 246 22:15:54 -200.234404 0.000014 BFGS: 247 22:15:55 -200.234404 0.000001 BFGS: 248 22:15:55 -200.234404 0.000014 BFGS: 249 22:15:57 -200.234404 0.000001 BFGS: 250 22:15:57 -200.234404 0.000001 BFGS: 251 22:15:58 -200.234404 0.000001 BFGS: 252 22:15:59 -200.234404 0.000001 BFGS: 253 22:16:00 -200.234404 0.000001 BFGS: 254 22:16:01 -200.234404 0.000014 BFGS: 255 22:16:01 -200.234404 0.000000 BFGS: 256 22:16:02 -200.234404 0.000001 BFGS: 257 22:16:03 -200.234404 0.000014 BFGS: 258 22:16:04 -200.234404 0.000001 BFGS: 259 22:16:05 -200.234404 0.000014 BFGS: 260 22:16:05 -200.234404 0.000001 BFGS: 261 22:16:06 -200.234404 0.000001 BFGS: 262 22:16:07 -200.234404 0.000001 BFGS: 263 22:16:08 -200.234404 0.000000 BFGS: 264 22:16:08 -200.234404 0.000001 BFGS: 265 22:16:09 -200.234404 0.000001 BFGS: 266 22:16:09 -200.234404 0.000001 BFGS: 267 22:16:10 -200.234404 0.000001 BFGS: 268 22:16:11 -200.234404 0.000001 BFGS: 269 22:16:11 -200.234404 0.000014 BFGS: 270 22:16:12 -200.234404 0.000001 BFGS: 271 22:16:13 -200.234404 0.000014 BFGS: 272 22:16:13 -200.234404 0.000000 BFGS: 273 22:16:14 -200.234404 0.000001 BFGS: 274 22:16:14 -200.234404 0.000014 BFGS: 275 22:16:15 -200.234404 0.000014 BFGS: 276 22:16:16 -200.234404 0.000014 BFGS: 277 22:16:17 -200.234404 0.000001 BFGS: 278 22:16:18 -200.234404 0.000001 BFGS: 279 22:16:19 -200.234404 0.000001 BFGS: 280 22:16:19 -200.234404 0.000001 BFGS: 281 22:16:20 -200.234404 0.000014 BFGS: 282 22:16:20 -200.234404 0.000001 BFGS: 283 22:16:21 -200.234404 0.000001 BFGS: 284 22:16:21 -200.234404 0.000001 BFGS: 285 22:16:22 -200.234404 0.000001 BFGS: 286 22:16:22 -200.234404 0.000001 BFGS: 287 22:16:24 -200.234404 0.000001 BFGS: 288 22:16:24 -200.234404 0.000001 BFGS: 289 22:16:25 -200.234404 0.000014 BFGS: 290 22:16:26 -200.234404 0.000001 BFGS: 291 22:16:26 -200.234404 0.000001 BFGS: 292 22:16:27 -200.234404 0.000001 BFGS: 293 22:16:28 -200.234404 0.000001 BFGS: 294 22:16:28 -200.234404 0.000001 BFGS: 295 22:16:29 -200.234404 0.000001 BFGS: 296 22:16:30 -200.234404 0.000001 BFGS: 297 22:16:31 -200.234404 0.000001 BFGS: 298 22:16:31 -200.234404 0.000001 BFGS: 299 22:16:32 -200.234404 0.000001 BFGS: 300 22:16:33 -200.234404 0.000001 BFGS: 301 22:16:34 -200.234404 0.000014 BFGS: 302 22:16:34 -200.234404 0.000001 BFGS: 303 22:16:36 -200.234404 0.000001 BFGS: 304 22:16:36 -200.234404 0.000014 BFGS: 305 22:16:37 -200.234404 0.000000 BFGS: 306 22:16:38 -200.234404 0.000014 BFGS: 307 22:16:38 -200.234404 0.000001 BFGS: 308 22:16:39 -200.234404 0.000001 BFGS: 309 22:16:39 -200.234404 0.000000 BFGS: 310 22:16:40 -200.234404 0.000014 BFGS: 311 22:16:41 -200.234404 0.000001 BFGS: 312 22:16:41 -200.234404 0.000001 BFGS: 313 22:16:42 -200.234404 0.000001 BFGS: 314 22:16:42 -200.234404 0.000001 BFGS: 315 22:16:43 -200.234404 0.000014 BFGS: 316 22:16:43 -200.234404 0.000001 BFGS: 317 22:16:44 -200.234404 0.000001 BFGS: 318 22:16:44 -200.234404 0.000014 BFGS: 319 22:16:45 -200.234404 0.000001 BFGS: 320 22:16:46 -200.234404 0.000014 BFGS: 321 22:16:47 -200.234404 0.000001 BFGS: 322 22:16:47 -200.234404 0.000014 BFGS: 323 22:16:48 -200.234404 0.000014 BFGS: 324 22:16:48 -200.234404 0.000014 BFGS: 325 22:16:49 -200.234404 0.000001 BFGS: 326 22:16:50 -200.234404 0.000014 BFGS: 327 22:16:51 -200.234404 0.000014 BFGS: 328 22:16:51 -200.234404 0.000014 BFGS: 329 22:16:52 -200.234404 0.000014 BFGS: 330 22:16:53 -200.234404 0.000001 BFGS: 331 22:16:53 -200.234404 0.000014 BFGS: 332 22:16:54 -200.234404 0.000014 BFGS: 333 22:16:55 -200.234404 0.000001 BFGS: 334 22:16:55 -200.234404 0.000001 BFGS: 335 22:16:56 -200.234404 0.000001 BFGS: 336 22:16:57 -200.234404 0.000014 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1863 22:33:55 -200.234404 0.000002 BFGS: 1864 22:33:56 -200.234404 0.000002 BFGS: 1865 22:33:56 -200.234404 0.000013 BFGS: 1866 22:33:56 -200.234404 0.000002 BFGS: 1867 22:33:57 -200.234404 0.000013 BFGS: 1868 22:33:58 -200.234404 0.000002 BFGS: 1869 22:33:58 -200.234404 0.000013 BFGS: 1870 22:33:59 -200.234404 0.000013 BFGS: 1871 22:33:59 -200.234404 0.000002 BFGS: 1872 22:34:00 -200.234404 0.000002 BFGS: 1873 22:34:00 -200.234404 0.000002 BFGS: 1874 22:34:01 -200.234404 0.000002 BFGS: 1875 22:34:01 -200.234404 0.000002 BFGS: 1876 22:34:02 -200.234404 0.000002 BFGS: 1877 22:34:02 -200.234404 0.000002 BFGS: 1878 22:34:02 -200.234404 0.000013 BFGS: 1879 22:34:03 -200.234404 0.000002 BFGS: 1880 22:34:04 -200.234404 0.000013 BFGS: 1881 22:34:04 -200.234404 0.000002 BFGS: 1882 22:34:05 -200.234404 0.000002 BFGS: 1883 22:34:05 -200.234404 0.000013 BFGS: 1884 22:34:06 -200.234404 0.000013 BFGS: 1885 22:34:07 -200.234404 0.000013 BFGS: 1886 22:34:08 -200.234404 0.000002 BFGS: 1887 22:34:08 -200.234404 0.000013 BFGS: 1888 22:34:09 -200.234404 0.000013 BFGS: 1889 22:34:10 -200.234404 0.000002 BFGS: 1890 22:34:10 -200.234404 0.000013 BFGS: 1891 22:34:11 -200.234404 0.000013 BFGS: 1892 22:34:11 -200.234404 0.000002 BFGS: 1893 22:34:12 -200.234404 0.000013 BFGS: 1894 22:34:12 -200.234404 0.000013 BFGS: 1895 22:34:13 -200.234404 0.000002 BFGS: 1896 22:34:14 -200.234404 0.000002 BFGS: 1897 22:34:14 -200.234404 0.000002 BFGS: 1898 22:34:15 -200.234404 0.000002 BFGS: 1899 22:34:15 -200.234404 0.000002 BFGS: 1900 22:34:16 -200.234404 0.000002 BFGS: 1901 22:34:16 -200.234404 0.000002 BFGS: 1902 22:34:16 -200.234404 0.000013 BFGS: 1903 22:34:17 -200.234404 0.000002 BFGS: 1904 22:34:17 -200.234404 0.000002 BFGS: 1905 22:34:18 -200.234404 0.000002 BFGS: 1906 22:34:19 -200.234404 0.000013 BFGS: 1907 22:34:19 -200.234404 0.000002 BFGS: 1908 22:34:20 -200.234404 0.000013 BFGS: 1909 22:34:20 -200.234404 0.000002 BFGS: 1910 22:34:21 -200.234404 0.000002 BFGS: 1911 22:34:22 -200.234404 0.000002 BFGS: 1912 22:34:23 -200.234404 0.000013 BFGS: 1913 22:34:24 -200.234404 0.000013 BFGS: 1914 22:34:24 -200.234404 0.000002 BFGS: 1915 22:34:25 -200.234404 0.000002 BFGS: 1916 22:34:26 -200.234404 0.000013 BFGS: 1917 22:34:27 -200.234404 0.000002 BFGS: 1918 22:34:27 -200.234404 0.000002 BFGS: 1919 22:34:28 -200.234404 0.000002 BFGS: 1920 22:34:28 -200.234404 0.000002 BFGS: 1921 22:34:29 -200.234404 0.000002 BFGS: 1922 22:34:30 -200.234404 0.000013 BFGS: 1923 22:34:30 -200.234404 0.000013 BFGS: 1924 22:34:31 -200.234404 0.000002 BFGS: 1925 22:34:31 -200.234404 0.000002 BFGS: 1926 22:34:32 -200.234404 0.000013 BFGS: 1927 22:34:33 -200.234404 0.000013 BFGS: 1928 22:34:34 -200.234404 0.000002 BFGS: 1929 22:34:35 -200.234404 0.000002 BFGS: 1930 22:34:35 -200.234404 0.000002 BFGS: 1931 22:34:36 -200.234404 0.000013 BFGS: 1932 22:34:36 -200.234404 0.000002 BFGS: 1933 22:34:37 -200.234404 0.000002 BFGS: 1934 22:34:38 -200.234404 0.000002 BFGS: 1935 22:34:39 -200.234404 0.000002 BFGS: 1936 22:34:39 -200.234404 0.000002 BFGS: 1937 22:34:40 -200.234404 0.000002 BFGS: 1938 22:34:40 -200.234404 0.000002 BFGS: 1939 22:34:41 -200.234404 0.000002 BFGS: 1940 22:34:42 -200.234404 0.000002 BFGS: 1941 22:34:43 -200.234404 0.000002 BFGS: 1942 22:34:43 -200.234404 0.000002 BFGS: 1943 22:34:44 -200.234404 0.000002 BFGS: 1944 22:34:44 -200.234404 0.000002 BFGS: 1945 22:34:45 -200.234404 0.000013 BFGS: 1946 22:34:45 -200.234404 0.000002 BFGS: 1947 22:34:46 -200.234404 0.000013 BFGS: 1948 22:34:47 -200.234404 0.000002 BFGS: 1949 22:34:47 -200.234404 0.000002 BFGS: 1950 22:34:48 -200.234404 0.000002 BFGS: 1951 22:34:48 -200.234404 0.000002 BFGS: 1952 22:34:50 -200.234404 0.000002 BFGS: 1953 22:34:50 -200.234404 0.000002 BFGS: 1954 22:34:51 -200.234404 0.000002 BFGS: 1955 22:34:51 -200.234404 0.000002 BFGS: 1956 22:34:51 -200.234404 0.000002 BFGS: 1957 22:34:52 -200.234404 0.000002 BFGS: 1958 22:34:53 -200.234404 0.000013 BFGS: 1959 22:34:53 -200.234404 0.000002 BFGS: 1960 22:34:53 -200.234404 0.000002 BFGS: 1961 22:34:53 -200.234404 0.000002 BFGS: 1962 22:34:53 -200.234404 0.000002 BFGS: 1963 22:34:53 -200.234404 0.000002 BFGS: 1964 22:34:54 -200.234404 0.000013 BFGS: 1965 22:34:55 -200.234404 0.000002 BFGS: 1966 22:34:55 -200.234404 0.000002 BFGS: 1967 22:34:56 -200.234404 0.000002 BFGS: 1968 22:34:57 -200.234404 0.000002 BFGS: 1969 22:34:57 -200.234404 0.000002 BFGS: 1970 22:34:58 -200.234404 0.000002 BFGS: 1971 22:34:59 -200.234404 0.000002 BFGS: 1972 22:34:59 -200.234404 0.000013 BFGS: 1973 22:35:00 -200.234404 0.000002 BFGS: 1974 22:35:01 -200.234404 0.000013 BFGS: 1975 22:35:01 -200.234404 0.000013 BFGS: 1976 22:35:02 -200.234404 0.000002 BFGS: 1977 22:35:03 -200.234404 0.000002 BFGS: 1978 22:35:04 -200.234404 0.000002 BFGS: 1979 22:35:05 -200.234404 0.000002 BFGS: 1980 22:35:06 -200.234404 0.000002 BFGS: 1981 22:35:06 -200.234404 0.000002 BFGS: 1982 22:35:07 -200.234404 0.000002 BFGS: 1983 22:35:08 -200.234404 0.000002 BFGS: 1984 22:35:08 -200.234404 0.000013 BFGS: 1985 22:35:09 -200.234404 0.000002 BFGS: 1986 22:35:09 -200.234404 0.000002 BFGS: 1987 22:35:10 -200.234404 0.000013 BFGS: 1988 22:35:11 -200.234404 0.000002 BFGS: 1989 22:35:12 -200.234404 0.000002 BFGS: 1990 22:35:12 -200.234404 0.000013 BFGS: 1991 22:35:13 -200.234404 0.000002 BFGS: 1992 22:35:14 -200.234404 0.000013 BFGS: 1993 22:35:15 -200.234404 0.000013 BFGS: 1994 22:35:16 -200.234404 0.000002 BFGS: 1995 22:35:17 -200.234404 0.000002 BFGS: 1996 22:35:17 -200.234404 0.000013 BFGS: 1997 22:35:18 -200.234404 0.000002 BFGS: 1998 22:35:19 -200.234404 0.000013 BFGS: 1999 22:35:19 -200.234404 0.000002 BFGS: 2000 22:35:20 -200.234404 0.000013 BFGS: 2001 22:35:21 -200.234404 0.000013 BFGS: 2002 22:35:22 -200.234404 0.000002 BFGS: 2003 22:35:22 -200.234404 0.000002 BFGS: 2004 22:35:23 -200.234404 0.000013 BFGS: 2005 22:35:24 -200.234404 0.000013 BFGS: 2006 22:35:25 -200.234404 0.000002 BFGS: 2007 22:35:25 -200.234404 0.000002 BFGS: 2008 22:35:26 -200.234404 0.000013 BFGS: 2009 22:35:27 -200.234404 0.000002 BFGS: 2010 22:35:27 -200.234404 0.000002 BFGS: 2011 22:35:28 -200.234404 0.000002 BFGS: 2012 22:35:29 -200.234404 0.000013 BFGS: 2013 22:35:29 -200.234404 0.000002 BFGS: 2014 22:35:30 -200.234404 0.000002 BFGS: 2015 22:35:31 -200.234404 0.000002 BFGS: 2016 22:35:31 -200.234404 0.000002 BFGS: 2017 22:35:32 -200.234404 0.000002 BFGS: 2018 22:35:33 -200.234404 0.000013 BFGS: 2019 22:35:33 -200.234404 0.000002 BFGS: 2020 22:35:34 -200.234404 0.000002 BFGS: 2021 22:35:35 -200.234404 0.000013 BFGS: 2022 22:35:35 -200.234404 0.000002 BFGS: 2023 22:35:36 -200.234404 0.000002 BFGS: 2024 22:35:37 -200.234404 0.000002 BFGS: 2025 22:35:38 -200.234404 0.000002 BFGS: 2026 22:35:39 -200.234404 0.000002 BFGS: 2027 22:35:39 -200.234404 0.000002 BFGS: 2028 22:35:40 -200.234404 0.000002 BFGS: 2029 22:35:41 -200.234404 0.000002 BFGS: 2030 22:35:41 -200.234404 0.000002 BFGS: 2031 22:35:42 -200.234404 0.000013 BFGS: 2032 22:35:43 -200.234404 0.000002 BFGS: 2033 22:35:44 -200.234404 0.000002 BFGS: 2034 22:35:44 -200.234404 0.000013 BFGS: 2035 22:35:45 -200.234404 0.000002 BFGS: 2036 22:35:45 -200.234404 0.000013 BFGS: 2037 22:35:46 -200.234404 0.000002 BFGS: 2038 22:35:46 -200.234404 0.000002 BFGS: 2039 22:35:47 -200.234404 0.000002 BFGS: 2040 22:35:47 -200.234404 0.000002 BFGS: 2041 22:35:47 -200.234404 0.000002 BFGS: 2042 22:35:48 -200.234404 0.000013 BFGS: 2043 22:35:49 -200.234404 0.000002 BFGS: 2044 22:35:49 -200.234404 0.000002 BFGS: 2045 22:35:50 -200.234404 0.000002 BFGS: 2046 22:35:50 -200.234404 0.000002 BFGS: 2047 22:35:51 -200.234404 0.000013 BFGS: 2048 22:35:51 -200.234404 0.000002 BFGS: 2049 22:35:52 -200.234404 0.000013 BFGS: 2050 22:35:52 -200.234404 0.000002 BFGS: 2051 22:35:53 -200.234404 0.000002 BFGS: 2052 22:35:54 -200.234404 0.000002 BFGS: 2053 22:35:54 -200.234404 0.000013 BFGS: 2054 22:35:55 -200.234404 0.000002 BFGS: 2055 22:35:55 -200.234404 0.000002 BFGS: 2056 22:35:56 -200.234404 0.000002 BFGS: 2057 22:35:56 -200.234404 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2082 22:36:11 -200.234404 0.000013 BFGS: 2083 22:36:11 -200.234404 0.000002 BFGS: 2084 22:36:12 -200.234404 0.000002 BFGS: 2085 22:36:13 -200.234404 0.000002 BFGS: 2086 22:36:13 -200.234404 0.000013 BFGS: 2087 22:36:14 -200.234404 0.000013 BFGS: 2088 22:36:14 -200.234404 0.000013 BFGS: 2089 22:36:15 -200.234404 0.000002 BFGS: 2090 22:36:16 -200.234404 0.000002 BFGS: 2091 22:36:17 -200.234404 0.000002 BFGS: 2092 22:36:17 -200.234404 0.000013 BFGS: 2093 22:36:18 -200.234404 0.000013 BFGS: 2094 22:36:19 -200.234404 0.000002 BFGS: 2095 22:36:20 -200.234404 0.000002 BFGS: 2096 22:36:21 -200.234404 0.000002 BFGS: 2097 22:36:21 -200.234404 0.000002 BFGS: 2098 22:36:22 -200.234404 0.000002 BFGS: 2099 22:36:22 -200.234404 0.000002 BFGS: 2100 22:36:23 -200.234404 0.000002 BFGS: 2101 22:36:24 -200.234404 0.000013 BFGS: 2102 22:36:25 -200.234404 0.000013 BFGS: 2103 22:36:26 -200.234404 0.000013 BFGS: 2104 22:36:26 -200.234404 0.000013 BFGS: 2105 22:36:27 -200.234404 0.000013 BFGS: 2106 22:36:27 -200.234404 0.000002 BFGS: 2107 22:36:28 -200.234404 0.000002 BFGS: 2108 22:36:28 -200.234404 0.000013 BFGS: 2109 22:36:29 -200.234404 0.000013 BFGS: 2110 22:36:30 -200.234404 0.000002 BFGS: 2111 22:36:30 -200.234404 0.000003 BFGS: 2112 22:36:31 -200.234404 0.000003 BFGS: 2113 22:36:31 -200.234404 0.000002 BFGS: 2114 22:36:32 -200.234404 0.000003 BFGS: 2115 22:36:32 -200.234404 0.000002 BFGS: 2116 22:36:33 -200.234404 0.000003 BFGS: 2117 22:36:34 -200.234404 0.000002 BFGS: 2118 22:36:34 -200.234404 0.000002 BFGS: 2119 22:36:34 -200.234404 0.000002 BFGS: 2120 22:36:34 -200.234404 0.000013 BFGS: 2121 22:36:35 -200.234404 0.000002 BFGS: 2122 22:36:36 -200.234404 0.000003 BFGS: 2123 22:36:36 -200.234404 0.000002 BFGS: 2124 22:36:37 -200.234404 0.000013 BFGS: 2125 22:36:38 -200.234404 0.000013 BFGS: 2126 22:36:38 -200.234404 0.000002 BFGS: 2127 22:36:39 -200.234404 0.000013 BFGS: 2128 22:36:39 -200.234404 0.000003 BFGS: 2129 22:36:40 -200.234404 0.000003 BFGS: 2130 22:36:41 -200.234404 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2155 22:36:56 -200.234404 0.000013 BFGS: 2156 22:36:57 -200.234404 0.000013 BFGS: 2157 22:36:58 -200.234404 0.000013 BFGS: 2158 22:36:58 -200.234404 0.000003 BFGS: 2159 22:36:58 -200.234404 0.000013 BFGS: 2160 22:36:59 -200.234404 0.000002 BFGS: 2161 22:37:00 -200.234404 0.000002 BFGS: 2162 22:37:00 -200.234404 0.000002 BFGS: 2163 22:37:01 -200.234404 0.000013 BFGS: 2164 22:37:02 -200.234404 0.000003 BFGS: 2165 22:37:02 -200.234404 0.000013 BFGS: 2166 22:37:03 -200.234404 0.000002 BFGS: 2167 22:37:03 -200.234404 0.000002 BFGS: 2168 22:37:04 -200.234404 0.000002 BFGS: 2169 22:37:04 -200.234404 0.000002 BFGS: 2170 22:37:06 -200.234404 0.000003 BFGS: 2171 22:37:07 -200.234404 0.000013 BFGS: 2172 22:37:07 -200.234404 0.000002 BFGS: 2173 22:37:08 -200.234404 0.000013 BFGS: 2174 22:37:08 -200.234404 0.000003 BFGS: 2175 22:37:09 -200.234404 0.000003 BFGS: 2176 22:37:10 -200.234404 0.000013 BFGS: 2177 22:37:11 -200.234404 0.000002 BFGS: 2178 22:37:11 -200.234404 0.000002 BFGS: 2179 22:37:12 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9893 23:51:27 -200.234404 0.000010 BFGS: 9894 23:51:28 -200.234404 0.000010 BFGS: 9895 23:51:28 -200.234404 0.000010 BFGS: 9896 23:51:29 -200.234404 0.000005 BFGS: 9897 23:51:29 -200.234404 0.000010 BFGS: 9898 23:51:30 -200.234404 0.000010 BFGS: 9899 23:51:30 -200.234404 0.000010 BFGS: 9900 23:51:30 -200.234404 0.000005 BFGS: 9901 23:51:31 -200.234404 0.000005 BFGS: 9902 23:51:31 -200.234404 0.000005 BFGS: 9903 23:51:31 -200.234404 0.000010 BFGS: 9904 23:51:32 -200.234404 0.000010 BFGS: 9905 23:51:32 -200.234404 0.000005 BFGS: 9906 23:51:33 -200.234404 0.000005 BFGS: 9907 23:51:33 -200.234404 0.000005 BFGS: 9908 23:51:34 -200.234404 0.000005 BFGS: 9909 23:51:34 -200.234404 0.000005 BFGS: 9910 23:51:35 -200.234404 0.000010 BFGS: 9911 23:51:35 -200.234404 0.000005 BFGS: 9912 23:51:36 -200.234404 0.000005 BFGS: 9913 23:51:37 -200.234404 0.000005 BFGS: 9914 23:51:37 -200.234404 0.000005 BFGS: 9915 23:51:38 -200.234404 0.000010 BFGS: 9916 23:51:38 -200.234404 0.000005 BFGS: 9917 23:51:38 -200.234404 0.000005 BFGS: 9918 23:51:39 -200.234404 0.000005 BFGS: 9919 23:51:39 -200.234404 0.000005 BFGS: 9920 23:51:40 -200.234404 0.000005 BFGS: 9921 23:51:40 -200.234404 0.000005 BFGS: 9922 23:51:40 -200.234404 0.000005 BFGS: 9923 23:51:41 -200.234404 0.000005 BFGS: 9924 23:51:41 -200.234404 0.000010 BFGS: 9925 23:51:42 -200.234404 0.000005 BFGS: 9926 23:51:42 -200.234404 0.000005 BFGS: 9927 23:51:43 -200.234404 0.000005 BFGS: 9928 23:51:43 -200.234404 0.000010 BFGS: 9929 23:51:43 -200.234404 0.000010 BFGS: 9930 23:51:44 -200.234404 0.000010 BFGS: 9931 23:51:44 -200.234404 0.000005 BFGS: 9932 23:51:44 -200.234404 0.000005 BFGS: 9933 23:51:45 -200.234404 0.000005 BFGS: 9934 23:51:45 -200.234404 0.000010 BFGS: 9935 23:51:46 -200.234404 0.000005 BFGS: 9936 23:51:46 -200.234404 0.000005 BFGS: 9937 23:51:46 -200.234404 0.000010 BFGS: 9938 23:51:47 -200.234404 0.000005 BFGS: 9939 23:51:47 -200.234404 0.000005 BFGS: 9940 23:51:48 -200.234404 0.000005 BFGS: 9941 23:51:49 -200.234404 0.000005 BFGS: 9942 23:51:50 -200.234404 0.000005 BFGS: 9943 23:51:50 -200.234404 0.000010 BFGS: 9944 23:51:51 -200.234404 0.000005 BFGS: 9945 23:51:51 -200.234404 0.000005 BFGS: 9946 23:51:51 -200.234404 0.000010 BFGS: 9947 23:51:52 -200.234404 0.000005 BFGS: 9948 23:51:52 -200.234404 0.000005 BFGS: 9949 23:51:53 -200.234404 0.000005 BFGS: 9950 23:51:53 -200.234404 0.000005 BFGS: 9951 23:51:54 -200.234404 0.000005 BFGS: 9952 23:51:55 -200.234404 0.000005 BFGS: 9953 23:51:55 -200.234404 0.000005 BFGS: 9954 23:51:55 -200.234404 0.000010 BFGS: 9955 23:51:56 -200.234404 0.000005 BFGS: 9956 23:51:56 -200.234404 0.000005 BFGS: 9957 23:51:57 -200.234404 0.000010 BFGS: 9958 23:51:57 -200.234404 0.000005 BFGS: 9959 23:51:57 -200.234404 0.000010 BFGS: 9960 23:51:58 -200.234404 0.000005 BFGS: 9961 23:51:58 -200.234404 0.000005 BFGS: 9962 23:51:59 -200.234404 0.000010 BFGS: 9963 23:51:59 -200.234404 0.000005 BFGS: 9964 23:51:59 -200.234404 0.000005 BFGS: 9965 23:52:00 -200.234404 0.000005 BFGS: 9966 23:52:00 -200.234404 0.000005 BFGS: 9967 23:52:00 -200.234404 0.000005 BFGS: 9968 23:52:01 -200.234404 0.000005 BFGS: 9969 23:52:01 -200.234404 0.000005 BFGS: 9970 23:52:02 -200.234404 0.000005 BFGS: 9971 23:52:02 -200.234404 0.000005 BFGS: 9972 23:52:02 -200.234404 0.000005 BFGS: 9973 23:52:02 -200.234404 0.000005 BFGS: 9974 23:52:02 -200.234404 0.000005 BFGS: 9975 23:52:02 -200.234404 0.000005 BFGS: 9976 23:52:03 -200.234404 0.000005 BFGS: 9977 23:52:03 -200.234404 0.000005 BFGS: 9978 23:52:04 -200.234404 0.000005 BFGS: 9979 23:52:04 -200.234404 0.000005 BFGS: 9980 23:52:05 -200.234404 0.000005 BFGS: 9981 23:52:06 -200.234404 0.000010 BFGS: 9982 23:52:06 -200.234404 0.000010 BFGS: 9983 23:52:07 -200.234404 0.000010 BFGS: 9984 23:52:07 -200.234404 0.000005 BFGS: 9985 23:52:07 -200.234404 0.000010 BFGS: 9986 23:52:08 -200.234404 0.000010 BFGS: 9987 23:52:08 -200.234404 0.000005 BFGS: 9988 23:52:08 -200.234404 0.000005 BFGS: 9989 23:52:09 -200.234404 0.000005 BFGS: 9990 23:52:09 -200.234404 0.000005 BFGS: 9991 23:52:10 -200.234404 0.000005 BFGS: 9992 23:52:10 -200.234404 0.000005 BFGS: 9993 23:52:10 -200.234404 0.000010 BFGS: 9994 23:52:11 -200.234404 0.000005 BFGS: 9995 23:52:12 -200.234404 0.000005 BFGS: 9996 23:52:12 -200.234404 0.000005 BFGS: 9997 23:52:13 -200.234404 0.000005 BFGS: 9998 23:52:13 -200.234404 0.000005 BFGS: 9999 23:52:14 -200.234404 0.000005 BFGS: 10000 23:52:14 -200.234404 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.763857102920527e-06 eV/Angstrom Maximum stress component: 2.1237748780527342e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.33957463 0.35077463 0.16240966] [0.66042537 0.64922537 0.66240966] [0.83957463 0.14922537 0.16240966] [0.16042537 0.85077463 0.66240966] [0.33475526 0.03763627 0.36352526] [0.66524474 0.96236373 0.86352526] [0.83475526 0.46236373 0.36352526] [0.16524474 0.53763627 0.86352526] [0.33337121 0.65719931 0.35923857] [0.66662879 0.34280069 0.85923857] [0.83337121 0.84280069 0.35923857] [0.16662879 0.15719931 0.85923857] [0.15396614 0.84779573 0.0624811 ] [0.84603386 0.15220427 0.5624811 ] [0.65396614 0.65220427 0.0624811 ] [0.34603386 0.34779573 0.5624811 ] [0.97889257 0.00227618 0.99942952] [0.02110743 0.99772382 0.49942952] [0.47889257 0.49772382 0.99942952] [0.52110743 0.50227618 0.49942952] [0.04313028 0.30818417 0.98179616] [0.95686972 0.69181583 0.48179616] [0.54313028 0.19181583 0.98179616] [0.45686972 0.80818417 0.48179616] [0.99679013 0.67380593 0.00416482] [0.00320987 0.32619407 0.50416482] [0.49679013 0.82619407 0.00416482] [0.50320987 0.17380593 0.50416482] [0.16388127 0.50483474 0.26484587] [0.83611873 0.49516526 0.76484587] [0.66388127 0.99516526 0.26484587] [0.33611873 0.00483474 0.76484587] [0.1584292 0.84295715 0.25168659] [0.8415708 0.15704285 0.75168659] [0.6584292 0.65704285 0.25168659] [0.3415708 0.34295715 0.75168659] [0.18212311 0.17616254 0.23792246] [0.81787689 0.82383746 0.73792246] [0.68212311 0.32383746 0.23792246] [0.31787689 0.67616254 0.73792246]] cellpar = Cell([5.017583358553683, 8.32064840037808, 8.517348041402757]) forces = [[ 2.31825813e-06 -1.56002606e-06 4.49433075e-07] [-2.31825813e-06 1.56002606e-06 4.49433075e-07] [ 2.31825813e-06 1.56002606e-06 4.49433075e-07] [-2.31825813e-06 -1.56002606e-06 4.49433075e-07] [-2.25746965e-06 3.93421652e-06 4.25007682e-07] [ 2.25746965e-06 -3.93421652e-06 4.25007682e-07] [-2.25746965e-06 -3.93421652e-06 4.25007682e-07] [ 2.25746965e-06 3.93421652e-06 4.25007682e-07] [ 4.61995247e-07 -1.85535011e-06 1.86273970e-06] [-4.61995247e-07 1.85535011e-06 1.86273970e-06] [ 4.61995247e-07 1.85535011e-06 1.86273970e-06] [-4.61995247e-07 -1.85535011e-06 1.86273970e-06] [-1.30770620e-06 6.10339061e-07 -3.42367885e-06] [ 1.30770620e-06 -6.10339061e-07 -3.42367885e-06] [-1.30770620e-06 -6.10339061e-07 -3.42367885e-06] [ 1.30770620e-06 6.10339061e-07 -3.42367885e-06] [-3.31625189e-06 -6.57252724e-07 -1.14825785e-06] [ 3.31625189e-06 6.57252724e-07 -1.14825785e-06] [-3.31625189e-06 6.57252724e-07 -1.14825785e-06] [ 3.31625189e-06 -6.57252724e-07 -1.14825785e-06] [ 3.45075443e-07 3.60752114e-06 -2.39334324e-07] [-3.45075443e-07 -3.60752114e-06 -2.39334324e-07] [ 3.45075443e-07 -3.60752114e-06 -2.39334324e-07] [-3.45075443e-07 3.60752114e-06 -2.39334324e-07] [ 1.34594494e-06 -2.94965268e-06 -1.53098231e-06] [-1.34594494e-06 2.94965268e-06 -1.53098231e-06] [ 1.34594494e-06 2.94965268e-06 -1.53098231e-06] [-1.34594494e-06 -2.94965268e-06 -1.53098231e-06] [-4.76385710e-06 -9.38152771e-07 -2.10481599e-07] [ 4.76385710e-06 9.38152771e-07 -2.10481599e-07] [-4.76385710e-06 9.38152771e-07 -2.10481599e-07] [ 4.76385710e-06 -9.38152771e-07 -2.10481599e-07] [ 2.94983382e-06 2.21780835e-06 1.69325503e-06] [-2.94983382e-06 -2.21780835e-06 1.69325503e-06] [ 2.94983382e-06 -2.21780835e-06 1.69325503e-06] [-2.94983382e-06 2.21780835e-06 1.69325503e-06] [ 1.89602028e-06 -2.32589072e-06 2.12229945e-06] [-1.89602028e-06 2.32589072e-06 2.12229945e-06] [ 1.89602028e-06 2.32589072e-06 2.12229945e-06] [-1.89602028e-06 -2.32589072e-06 2.12229945e-06]] stress = [-3.55652882e-09 7.24232232e-09 -2.12377488e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.940674547364709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0