element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', '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: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 20:40:39 -459.434264 1.3508 BFGS: 1 20:40:40 -459.846498 0.9718 BFGS: 2 20:40:40 -460.346803 0.8257 BFGS: 3 20:40:40 -460.448530 0.8124 BFGS: 4 20:40:40 -460.688094 0.7837 BFGS: 5 20:40:40 -460.875854 0.7587 BFGS: 6 20:40:40 -461.030211 0.7366 BFGS: 7 20:40:40 -461.162798 0.7168 BFGS: 8 20:40:40 -461.279747 0.6988 BFGS: 9 20:40:40 -461.384341 0.6820 BFGS: 10 20:40:40 -461.478479 0.6662 BFGS: 11 20:40:41 -461.563448 0.6510 BFGS: 12 20:40:41 -461.640347 0.6364 BFGS: 13 20:40:41 -461.710314 0.6222 BFGS: 14 20:40:41 -461.774605 0.6082 BFGS: 15 20:40:41 -461.834561 0.5944 BFGS: 16 20:40:42 -461.891507 0.5806 BFGS: 17 20:40:42 -461.946625 0.5667 BFGS: 18 20:40:42 -462.000902 0.5528 BFGS: 19 20:40:42 -462.055058 0.5389 BFGS: 20 20:40:42 -462.109582 0.5250 BFGS: 21 20:40:42 -462.164768 0.5111 BFGS: 22 20:40:43 -462.220765 0.4970 BFGS: 23 20:40:43 -462.277616 0.4830 BFGS: 24 20:40:43 -462.335294 0.4689 BFGS: 25 20:40:44 -462.393724 0.4548 BFGS: 26 20:40:45 -462.452797 0.4407 BFGS: 27 20:40:45 -462.512385 0.4265 BFGS: 28 20:40:46 -462.572342 0.4124 BFGS: 29 20:40:46 -462.634272 0.3998 BFGS: 30 20:40:47 -462.694947 0.3858 BFGS: 31 20:40:47 -462.755650 0.3718 BFGS: 32 20:40:48 -462.816247 0.3578 BFGS: 33 20:40:48 -462.876573 0.3438 BFGS: 34 20:40:48 -462.936459 0.3300 BFGS: 35 20:40:49 -462.995742 0.3165 BFGS: 36 20:40:49 -463.054257 0.3139 BFGS: 37 20:40:50 -463.111842 0.3101 BFGS: 38 20:40:51 -463.168341 0.3052 BFGS: 39 20:40:51 -463.223603 0.2993 BFGS: 40 20:40:52 -463.277470 0.2924 BFGS: 41 20:40:52 -463.329809 0.2845 BFGS: 42 20:40:52 -463.380491 0.2759 BFGS: 43 20:40:53 -463.429385 0.2664 BFGS: 44 20:40:54 -463.476371 0.2561 BFGS: 45 20:40:54 -463.521338 0.2452 BFGS: 46 20:40:55 -463.564181 0.2336 BFGS: 47 20:40:55 -463.604807 0.2214 BFGS: 48 20:40:56 -463.643128 0.2087 BFGS: 49 20:40:57 -463.679067 0.1954 BFGS: 50 20:40:57 -463.712553 0.1816 BFGS: 51 20:40:58 -463.743523 0.1674 BFGS: 52 20:40:58 -463.771922 0.1528 BFGS: 53 20:40:59 -463.797701 0.1378 BFGS: 54 20:40:59 -463.820821 0.1224 BFGS: 55 20:41:00 -463.841247 0.1067 BFGS: 56 20:41:00 -463.858953 0.0954 BFGS: 57 20:41:00 -463.877465 0.1376 BFGS: 58 20:41:00 -463.914016 0.1971 BFGS: 59 20:41:01 -463.941058 0.1698 BFGS: 60 20:41:01 -463.960661 0.1497 BFGS: 61 20:41:02 -463.976545 0.1523 BFGS: 62 20:41:02 -463.990792 0.1553 BFGS: 63 20:41:03 -464.004663 0.1599 BFGS: 64 20:41:03 -464.018927 0.1656 BFGS: 65 20:41:04 -464.034917 0.1724 BFGS: 66 20:41:05 -464.054185 0.1807 BFGS: 67 20:41:06 -464.078601 0.1911 BFGS: 68 20:41:06 -464.110422 0.2044 BFGS: 69 20:41:07 -464.151971 0.2208 BFGS: 70 20:41:07 -464.204658 0.2401 BFGS: 71 20:41:08 -464.267353 0.2607 BFGS: 72 20:41:08 -464.335252 0.2802 BFGS: 73 20:41:09 -464.403502 0.2942 BFGS: 74 20:41:09 -464.466798 0.3074 BFGS: 75 20:41:10 -464.520461 0.3123 BFGS: 76 20:41:11 -464.569972 0.3333 BFGS: 77 20:41:11 -464.613118 0.3226 BFGS: 78 20:41:11 -464.658583 0.3091 BFGS: 79 20:41:12 -464.697267 0.2947 BFGS: 80 20:41:12 -464.730395 0.3161 BFGS: 81 20:41:13 -464.759936 0.3296 BFGS: 82 20:41:13 -464.787121 0.3325 BFGS: 83 20:41:14 -464.812930 0.3464 BFGS: 84 20:41:14 -464.838430 0.3695 BFGS: 85 20:41:14 -464.865855 0.3878 BFGS: 86 20:41:15 -464.893629 0.3889 BFGS: 87 20:41:15 -464.921015 0.2962 BFGS: 88 20:41:16 -464.944199 0.2637 BFGS: 89 20:41:16 -464.957748 0.2369 BFGS: 90 20:41:17 -464.984874 0.1981 BFGS: 91 20:41:17 -464.998123 0.2025 BFGS: 92 20:41:17 -465.009262 0.1862 BFGS: 93 20:41:17 -465.034770 0.2389 BFGS: 94 20:41:17 -465.043392 0.2425 BFGS: 95 20:41:17 -465.056869 0.2360 BFGS: 96 20:41:18 -465.066355 0.2501 BFGS: 97 20:41:18 -465.073694 0.2612 BFGS: 98 20:41:18 -465.080442 0.2687 BFGS: 99 20:41:18 -465.087334 0.2702 BFGS: 100 20:41:18 -465.094284 0.2606 BFGS: 101 20:41:18 -465.099618 0.2408 BFGS: 102 20:41:18 -465.104183 0.2935 BFGS: 103 20:41:18 -465.107670 0.2712 BFGS: 104 20:41:19 -465.110951 0.2768 BFGS: 105 20:41:19 -465.122528 0.3024 BFGS: 106 20:41:19 -465.128481 0.3124 BFGS: 107 20:41:19 -465.134554 0.3139 BFGS: 108 20:41:19 -465.141312 0.3102 BFGS: 109 20:41:19 -465.148549 0.3031 BFGS: 110 20:41:19 -465.156011 0.2943 BFGS: 111 20:41:20 -465.163549 0.2849 BFGS: 112 20:41:20 -465.171102 0.2837 BFGS: 113 20:41:20 -465.178647 0.2826 BFGS: 114 20:41:20 -465.186172 0.2808 BFGS: 115 20:41:20 -465.193660 0.2783 BFGS: 116 20:41:20 -465.201092 0.2753 BFGS: 117 20:41:20 -465.208447 0.2721 BFGS: 118 20:41:21 -465.215707 0.2688 BFGS: 119 20:41:21 -465.222855 0.2656 BFGS: 120 20:41:21 -465.229882 0.2626 BFGS: 121 20:41:22 -465.236784 0.2601 BFGS: 122 20:41:22 -465.243572 0.2584 BFGS: 123 20:41:23 -465.250231 0.2577 BFGS: 124 20:41:23 -465.256766 0.2578 BFGS: 125 20:41:23 -465.263214 0.2589 BFGS: 126 20:41:24 -465.269605 0.2610 BFGS: 127 20:41:24 -465.275968 0.2643 BFGS: 128 20:41:25 -465.282333 0.2686 BFGS: 129 20:41:25 -465.288734 0.2739 BFGS: 130 20:41:26 -465.295203 0.2802 BFGS: 131 20:41:26 -465.301774 0.2874 BFGS: 132 20:41:27 -465.308477 0.2952 BFGS: 133 20:41:27 -465.315346 0.3036 BFGS: 134 20:41:27 -465.322409 0.3123 BFGS: 135 20:41:28 -465.329693 0.3211 BFGS: 136 20:41:28 -465.337219 0.3299 BFGS: 137 20:41:29 -465.345001 0.3381 BFGS: 138 20:41:29 -465.353069 0.3458 BFGS: 139 20:41:30 -465.361440 0.3524 BFGS: 140 20:41:30 -465.370085 0.3574 BFGS: 141 20:41:31 -465.378970 0.3606 BFGS: 142 20:41:31 -465.388035 0.3613 BFGS: 143 20:41:32 -465.397210 0.3586 BFGS: 144 20:41:32 -465.406439 0.3522 BFGS: 145 20:41:33 -465.415517 0.3411 BFGS: 146 20:41:33 -465.424252 0.3235 BFGS: 147 20:41:34 -465.432456 0.2962 BFGS: 148 20:41:34 -465.438736 0.2650 BFGS: 149 20:41:35 -465.443807 0.2376 BFGS: 150 20:41:35 -465.447792 0.2187 BFGS: 151 20:41:36 -465.450139 0.2148 BFGS: 152 20:41:36 -465.452427 0.2169 BFGS: 153 20:41:37 -465.454550 0.2199 BFGS: 154 20:41:37 -465.456427 0.2210 BFGS: 155 20:41:38 -465.458052 0.2191 BFGS: 156 20:41:38 -465.458877 0.2165 BFGS: 157 20:41:39 -465.459759 0.2136 BFGS: 158 20:41:39 -465.460210 0.2133 BFGS: 159 20:41:40 -465.460496 0.2143 BFGS: 160 20:41:40 -465.460704 0.2153 BFGS: 161 20:41:40 -465.460957 0.2162 BFGS: 162 20:41:41 -465.461223 0.2158 BFGS: 163 20:41:41 -465.461424 0.2140 BFGS: 164 20:41:42 -465.461519 0.2119 BFGS: 165 20:41:42 -465.461570 0.2101 BFGS: 166 20:41:42 -465.461606 0.2082 BFGS: 167 20:41:43 -465.461635 0.2078 BFGS: 168 20:41:43 -465.461657 0.2093 BFGS: 169 20:41:43 -465.461669 0.2107 BFGS: 170 20:41:44 -465.461676 0.2117 BFGS: 171 20:41:44 -465.461680 0.2124 BFGS: 172 20:41:45 -465.461683 0.2128 BFGS: 173 20:41:45 -465.461686 0.2128 BFGS: 174 20:41:46 -465.461688 0.2126 BFGS: 175 20:41:46 -465.461690 0.2122 BFGS: 176 20:41:47 -465.461691 0.2119 BFGS: 177 20:41:47 -465.461691 0.2117 BFGS: 178 20:41:48 -465.461692 0.2116 BFGS: 179 20:41:48 -465.461692 0.2116 BFGS: 180 20:41:49 -465.461692 0.2117 BFGS: 181 20:41:49 -465.461692 0.2117 BFGS: 182 20:41:50 -465.461692 0.2117 BFGS: 183 20:41:50 -465.461692 0.2117 BFGS: 184 20:41:51 -465.461692 0.2117 BFGS: 185 20:41:51 -465.461692 0.2116 BFGS: 186 20:41:51 -465.461692 0.2116 BFGS: 187 20:41:52 -465.461692 0.2116 BFGS: 188 20:41:53 -465.461692 0.2116 BFGS: 189 20:41:53 -465.461692 0.2116 BFGS: 190 20:41:53 -465.461692 0.2116 BFGS: 191 20:41:54 -465.461692 0.2116 BFGS: 192 20:41:54 -465.461692 0.2116 BFGS: 193 20:41:55 -465.461692 0.2116 BFGS: 194 20:41:55 -465.461692 0.2116 BFGS: 195 20:41:55 -465.461692 0.2116 BFGS: 196 20:41:56 -465.461692 0.2116 BFGS: 197 20:41:56 -465.461692 0.2116 BFGS: 198 20:41:57 -465.461692 0.2116 BFGS: 199 20:41:57 -465.461692 0.2116 BFGS: 200 20:41:58 -465.461692 0.2116 BFGS: 201 20:41:58 -465.461692 0.2116 BFGS: 202 20:41:59 -465.461692 0.2116 BFGS: 203 20:41:59 -465.461692 0.2116 BFGS: 204 20:42:00 -465.461692 0.2116 BFGS: 205 20:42:00 -465.461692 0.2116 BFGS: 206 20:42:00 -465.461692 0.2116 BFGS: 207 20:42:01 -465.461692 0.2116 BFGS: 208 20:42:01 -465.461692 0.2116 BFGS: 209 20:42:01 -465.461692 0.2116 BFGS: 210 20:42:02 -465.461692 0.2116 BFGS: 211 20:42:02 -465.461692 0.2116 BFGS: 212 20:42:03 -465.461692 0.2116 BFGS: 213 20:42:03 -465.461692 0.2116 BFGS: 214 20:42:03 -465.461692 0.2116 BFGS: 215 20:42:03 -465.461692 0.2116 BFGS: 216 20:42:04 -465.461692 0.2116 BFGS: 217 20:42:04 -465.461692 0.2116 BFGS: 218 20:42:04 -465.461692 0.2116 BFGS: 219 20:42:05 -465.461692 0.2116 BFGS: 220 20:42:05 -465.461692 0.2116 BFGS: 221 20:42:06 -465.461692 0.2116 BFGS: 222 20:42:06 -465.461692 0.2116 BFGS: 223 20:42:06 -465.461692 0.2116 BFGS: 224 20:42:07 -465.461692 0.2116 BFGS: 225 20:42:07 -465.461692 0.2116 BFGS: 226 20:42:07 -465.461692 0.2116 BFGS: 227 20:42:08 -465.461692 0.2116 BFGS: 228 20:42:08 -465.461692 0.2116 BFGS: 229 20:42:08 -465.461692 0.2116 BFGS: 230 20:42:09 -465.461692 0.2116 BFGS: 231 20:42:09 -465.461692 0.2116 BFGS: 232 20:42:10 -465.461692 0.2116 BFGS: 233 20:42:10 -465.461692 0.2116 BFGS: 234 20:42:11 -465.461692 0.2116 BFGS: 235 20:42:11 -465.461692 0.2116 BFGS: 236 20:42:12 -465.461692 0.2116 BFGS: 237 20:42:12 -465.461692 0.2116 BFGS: 238 20:42:12 -465.461692 0.2116 BFGS: 239 20:42:13 -465.461692 0.2116 BFGS: 240 20:42:13 -465.461692 0.2116 BFGS: 241 20:42:13 -465.461692 0.2116 BFGS: 242 20:42:14 -465.461692 0.2116 BFGS: 243 20:42:14 -465.461692 0.2116 BFGS: 244 20:42:14 -465.461692 0.2116 BFGS: 245 20:42:15 -465.461692 0.2116 BFGS: 246 20:42:15 -465.461692 0.2116 BFGS: 247 20:42:16 -465.461692 0.2116 BFGS: 248 20:42:16 -465.461692 0.2116 BFGS: 249 20:42:17 -465.461692 0.2116 BFGS: 250 20:42:18 -465.461692 0.2116 BFGS: 251 20:42:18 -465.461692 0.2116 BFGS: 252 20:42:18 -465.461692 0.2116 BFGS: 253 20:42:19 -465.461692 0.2116 BFGS: 254 20:42:19 -465.461692 0.2116 BFGS: 255 20:42:20 -465.461692 0.2116 BFGS: 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-465.461692 0.2116 BFGS: 283 20:42:32 -465.461692 0.2116 BFGS: 284 20:42:32 -465.461692 0.2116 BFGS: 285 20:42:32 -465.461692 0.2116 BFGS: 286 20:42:33 -465.461692 0.2116 BFGS: 287 20:42:33 -465.461692 0.2116 BFGS: 288 20:42:34 -465.461692 0.2116 BFGS: 289 20:42:34 -465.461692 0.2116 BFGS: 290 20:42:34 -465.461692 0.2116 BFGS: 291 20:42:35 -465.461692 0.2116 BFGS: 292 20:42:35 -465.461692 0.2116 BFGS: 293 20:42:36 -465.461692 0.2116 BFGS: 294 20:42:36 -465.461692 0.2116 BFGS: 295 20:42:37 -465.461692 0.2116 BFGS: 296 20:42:37 -465.461692 0.2116 BFGS: 297 20:42:38 -465.461692 0.2116 BFGS: 298 20:42:38 -465.461692 0.2116 BFGS: 299 20:42:38 -465.461692 0.2116 BFGS: 300 20:42:39 -465.461692 0.2116 BFGS: 301 20:42:39 -465.461692 0.2116 BFGS: 302 20:42:39 -465.461692 0.2116 BFGS: 303 20:42:40 -465.461692 0.2116 BFGS: 304 20:42:40 -465.461692 0.2116 BFGS: 305 20:42:41 -465.461692 0.2116 BFGS: 306 20:42:41 -465.461692 0.2116 BFGS: 307 20:42:42 -465.461692 0.2116 BFGS: 308 20:42:42 -465.461692 0.2116 BFGS: 309 20:42:42 -465.461692 0.2116 BFGS: 310 20:42:42 -465.461692 0.2116 BFGS: 311 20:42:43 -465.461692 0.2116 BFGS: 312 20:42:43 -465.461692 0.2116 BFGS: 313 20:42:44 -465.461692 0.2116 BFGS: 314 20:42:44 -465.461692 0.2116 BFGS: 315 20:42:45 -465.461692 0.2116 BFGS: 316 20:42:45 -465.461692 0.2116 BFGS: 317 20:42:45 -465.461692 0.2116 BFGS: 318 20:42:46 -465.461692 0.2116 BFGS: 319 20:42:46 -465.461692 0.2116 BFGS: 320 20:42:47 -465.461692 0.2116 BFGS: 321 20:42:47 -465.461692 0.2116 BFGS: 322 20:42:47 -465.461692 0.2116 BFGS: 323 20:42:48 -465.461692 0.2116 BFGS: 324 20:42:48 -465.461692 0.2116 BFGS: 325 20:42:48 -465.461692 0.2116 BFGS: 326 20:42:49 -465.461692 0.2116 BFGS: 327 20:42:49 -465.461692 0.2116 BFGS: 328 20:42:50 -465.461692 0.2116 BFGS: 329 20:42:50 -465.461692 0.2116 BFGS: 330 20:42:51 -465.461692 0.2116 BFGS: 331 20:42:51 -465.461692 0.2116 BFGS: 332 20:42:51 -465.461692 0.2116 BFGS: 333 20:42:52 -465.461692 0.2116 BFGS: 334 20:42:52 -465.461692 0.2116 BFGS: 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21:08:22 -465.461692 0.2116 BFGS: 9792 21:08:22 -465.461692 0.2116 BFGS: 9793 21:08:22 -465.461692 0.2116 BFGS: 9794 21:08:22 -465.461692 0.2116 BFGS: 9795 21:08:23 -465.461692 0.2116 BFGS: 9796 21:08:23 -465.461692 0.2116 BFGS: 9797 21:08:23 -465.461692 0.2116 BFGS: 9798 21:08:24 -465.461692 0.2116 BFGS: 9799 21:08:24 -465.461692 0.2116 BFGS: 9800 21:08:24 -465.461692 0.2116 BFGS: 9801 21:08:25 -465.461692 0.2116 BFGS: 9802 21:08:25 -465.461692 0.2116 BFGS: 9803 21:08:25 -465.461692 0.2116 BFGS: 9804 21:08:26 -465.461692 0.2116 BFGS: 9805 21:08:26 -465.461692 0.2116 BFGS: 9806 21:08:26 -465.461692 0.2116 BFGS: 9807 21:08:27 -465.461692 0.2116 BFGS: 9808 21:08:27 -465.461692 0.2116 BFGS: 9809 21:08:27 -465.461692 0.2116 BFGS: 9810 21:08:27 -465.461692 0.2116 BFGS: 9811 21:08:27 -465.461692 0.2116 BFGS: 9812 21:08:27 -465.461692 0.2116 BFGS: 9813 21:08:27 -465.461692 0.2116 BFGS: 9814 21:08:27 -465.461692 0.2116 BFGS: 9815 21:08:27 -465.461692 0.2116 BFGS: 9816 21:08:27 -465.461692 0.2116 BFGS: 9817 21:08:28 -465.461692 0.2116 BFGS: 9818 21:08:28 -465.461692 0.2116 BFGS: 9819 21:08:29 -465.461692 0.2116 BFGS: 9820 21:08:29 -465.461692 0.2116 BFGS: 9821 21:08:29 -465.461692 0.2116 BFGS: 9822 21:08:30 -465.461692 0.2116 BFGS: 9823 21:08:30 -465.461692 0.2116 BFGS: 9824 21:08:31 -465.461692 0.2116 BFGS: 9825 21:08:31 -465.461692 0.2116 BFGS: 9826 21:08:32 -465.461692 0.2116 BFGS: 9827 21:08:32 -465.461692 0.2116 BFGS: 9828 21:08:33 -465.461692 0.2116 BFGS: 9829 21:08:33 -465.461692 0.2116 BFGS: 9830 21:08:33 -465.461692 0.2116 BFGS: 9831 21:08:34 -465.461692 0.2116 BFGS: 9832 21:08:35 -465.461692 0.2116 BFGS: 9833 21:08:35 -465.461692 0.2116 BFGS: 9834 21:08:36 -465.461692 0.2116 BFGS: 9835 21:08:36 -465.461692 0.2116 BFGS: 9836 21:08:37 -465.461692 0.2116 BFGS: 9837 21:08:37 -465.461692 0.2116 BFGS: 9838 21:08:38 -465.461692 0.2116 BFGS: 9839 21:08:38 -465.461692 0.2116 BFGS: 9840 21:08:39 -465.461692 0.2116 BFGS: 9841 21:08:39 -465.461692 0.2116 BFGS: 9842 21:08:40 -465.461692 0.2116 BFGS: 9843 21:08:40 -465.461692 0.2116 BFGS: 9844 21:08:40 -465.461692 0.2116 BFGS: 9845 21:08:40 -465.461692 0.2116 BFGS: 9846 21:08:41 -465.461692 0.2116 BFGS: 9847 21:08:41 -465.461692 0.2116 BFGS: 9848 21:08:41 -465.461692 0.2116 BFGS: 9849 21:08:41 -465.461692 0.2116 BFGS: 9850 21:08:42 -465.461692 0.2116 BFGS: 9851 21:08:42 -465.461692 0.2116 BFGS: 9852 21:08:43 -465.461692 0.2116 BFGS: 9853 21:08:43 -465.461692 0.2116 BFGS: 9854 21:08:44 -465.461692 0.2116 BFGS: 9855 21:08:44 -465.461692 0.2116 BFGS: 9856 21:08:44 -465.461692 0.2116 BFGS: 9857 21:08:45 -465.461692 0.2116 BFGS: 9858 21:08:46 -465.461692 0.2116 BFGS: 9859 21:08:46 -465.461692 0.2116 BFGS: 9860 21:08:46 -465.461692 0.2116 BFGS: 9861 21:08:46 -465.461692 0.2116 BFGS: 9862 21:08:47 -465.461692 0.2116 BFGS: 9863 21:08:48 -465.461692 0.2116 BFGS: 9864 21:08:48 -465.461692 0.2116 BFGS: 9865 21:08:49 -465.461692 0.2116 BFGS: 9866 21:08:49 -465.461692 0.2116 BFGS: 9867 21:08:50 -465.461692 0.2116 BFGS: 9868 21:08:50 -465.461692 0.2116 BFGS: 9869 21:08:51 -465.461692 0.2116 BFGS: 9870 21:08:51 -465.461692 0.2116 BFGS: 9871 21:08:51 -465.461692 0.2116 BFGS: 9872 21:08:52 -465.461692 0.2116 BFGS: 9873 21:08:53 -465.461692 0.2116 BFGS: 9874 21:08:53 -465.461692 0.2116 BFGS: 9875 21:08:54 -465.461692 0.2116 BFGS: 9876 21:08:54 -465.461692 0.2116 BFGS: 9877 21:08:54 -465.461692 0.2116 BFGS: 9878 21:08:55 -465.461692 0.2116 BFGS: 9879 21:08:55 -465.461692 0.2116 BFGS: 9880 21:08:55 -465.461692 0.2116 BFGS: 9881 21:08:55 -465.461692 0.2116 BFGS: 9882 21:08:55 -465.461692 0.2116 BFGS: 9883 21:08:55 -465.461692 0.2116 BFGS: 9884 21:08:55 -465.461692 0.2116 BFGS: 9885 21:08:55 -465.461692 0.2116 BFGS: 9886 21:08:55 -465.461692 0.2116 BFGS: 9887 21:08:56 -465.461692 0.2116 BFGS: 9888 21:08:56 -465.461692 0.2116 BFGS: 9889 21:08:56 -465.461692 0.2116 BFGS: 9890 21:08:56 -465.461692 0.2116 BFGS: 9891 21:08:56 -465.461692 0.2116 BFGS: 9892 21:08:56 -465.461692 0.2116 BFGS: 9893 21:08:56 -465.461692 0.2116 BFGS: 9894 21:08:56 -465.461692 0.2116 BFGS: 9895 21:08:56 -465.461692 0.2116 BFGS: 9896 21:08:56 -465.461692 0.2116 BFGS: 9897 21:08:56 -465.461692 0.2116 BFGS: 9898 21:08:56 -465.461692 0.2116 BFGS: 9899 21:08:56 -465.461692 0.2116 BFGS: 9900 21:08:56 -465.461692 0.2116 BFGS: 9901 21:08:56 -465.461692 0.2116 BFGS: 9902 21:08:57 -465.461692 0.2116 BFGS: 9903 21:08:57 -465.461692 0.2116 BFGS: 9904 21:08:57 -465.461692 0.2116 BFGS: 9905 21:08:57 -465.461692 0.2116 BFGS: 9906 21:08:57 -465.461692 0.2116 BFGS: 9907 21:08:57 -465.461692 0.2116 BFGS: 9908 21:08:57 -465.461692 0.2116 BFGS: 9909 21:08:57 -465.461692 0.2116 BFGS: 9910 21:08:57 -465.461692 0.2116 BFGS: 9911 21:08:57 -465.461692 0.2116 BFGS: 9912 21:08:57 -465.461692 0.2116 BFGS: 9913 21:08:57 -465.461692 0.2116 BFGS: 9914 21:08:57 -465.461692 0.2116 BFGS: 9915 21:08:57 -465.461692 0.2116 BFGS: 9916 21:08:57 -465.461692 0.2116 BFGS: 9917 21:08:57 -465.461692 0.2116 BFGS: 9918 21:08:57 -465.461692 0.2116 BFGS: 9919 21:08:57 -465.461692 0.2116 BFGS: 9920 21:08:58 -465.461692 0.2116 BFGS: 9921 21:08:58 -465.461692 0.2116 BFGS: 9922 21:08:58 -465.461692 0.2116 BFGS: 9923 21:08:58 -465.461692 0.2116 BFGS: 9924 21:08:58 -465.461692 0.2116 BFGS: 9925 21:08:58 -465.461692 0.2116 BFGS: 9926 21:08:58 -465.461692 0.2116 BFGS: 9927 21:08:58 -465.461692 0.2116 BFGS: 9928 21:08:58 -465.461692 0.2116 BFGS: 9929 21:08:58 -465.461692 0.2116 BFGS: 9930 21:08:58 -465.461692 0.2116 BFGS: 9931 21:08:58 -465.461692 0.2116 BFGS: 9932 21:08:58 -465.461692 0.2116 BFGS: 9933 21:08:58 -465.461692 0.2116 BFGS: 9934 21:08:58 -465.461692 0.2116 BFGS: 9935 21:08:58 -465.461692 0.2116 BFGS: 9936 21:08:58 -465.461692 0.2116 BFGS: 9937 21:08:59 -465.461692 0.2116 BFGS: 9938 21:08:59 -465.461692 0.2116 BFGS: 9939 21:08:59 -465.461692 0.2116 BFGS: 9940 21:08:59 -465.461692 0.2116 BFGS: 9941 21:08:59 -465.461692 0.2116 BFGS: 9942 21:08:59 -465.461692 0.2116 BFGS: 9943 21:08:59 -465.461692 0.2116 BFGS: 9944 21:08:59 -465.461692 0.2116 BFGS: 9945 21:08:59 -465.461692 0.2116 BFGS: 9946 21:08:59 -465.461692 0.2116 BFGS: 9947 21:08:59 -465.461692 0.2116 BFGS: 9948 21:08:59 -465.461692 0.2116 BFGS: 9949 21:08:59 -465.461692 0.2116 BFGS: 9950 21:08:59 -465.461692 0.2116 BFGS: 9951 21:08:59 -465.461692 0.2116 BFGS: 9952 21:08:59 -465.461692 0.2116 BFGS: 9953 21:08:59 -465.461692 0.2116 BFGS: 9954 21:09:00 -465.461692 0.2116 BFGS: 9955 21:09:00 -465.461692 0.2116 BFGS: 9956 21:09:00 -465.461692 0.2116 BFGS: 9957 21:09:00 -465.461692 0.2116 BFGS: 9958 21:09:00 -465.461692 0.2116 BFGS: 9959 21:09:00 -465.461692 0.2116 BFGS: 9960 21:09:00 -465.461692 0.2116 BFGS: 9961 21:09:00 -465.461692 0.2116 BFGS: 9962 21:09:00 -465.461692 0.2116 BFGS: 9963 21:09:00 -465.461692 0.2116 BFGS: 9964 21:09:00 -465.461692 0.2116 BFGS: 9965 21:09:00 -465.461692 0.2116 BFGS: 9966 21:09:00 -465.461692 0.2116 BFGS: 9967 21:09:00 -465.461692 0.2116 BFGS: 9968 21:09:00 -465.461692 0.2116 BFGS: 9969 21:09:00 -465.461692 0.2116 BFGS: 9970 21:09:01 -465.461692 0.2116 BFGS: 9971 21:09:01 -465.461692 0.2116 BFGS: 9972 21:09:01 -465.461692 0.2116 BFGS: 9973 21:09:01 -465.461692 0.2116 BFGS: 9974 21:09:01 -465.461692 0.2116 BFGS: 9975 21:09:01 -465.461692 0.2116 BFGS: 9976 21:09:01 -465.461692 0.2116 BFGS: 9977 21:09:01 -465.461692 0.2116 BFGS: 9978 21:09:01 -465.461692 0.2116 BFGS: 9979 21:09:01 -465.461692 0.2116 BFGS: 9980 21:09:01 -465.461692 0.2116 BFGS: 9981 21:09:01 -465.461692 0.2116 BFGS: 9982 21:09:01 -465.461692 0.2116 BFGS: 9983 21:09:01 -465.461692 0.2116 BFGS: 9984 21:09:01 -465.461692 0.2116 BFGS: 9985 21:09:01 -465.461692 0.2116 BFGS: 9986 21:09:02 -465.461692 0.2116 BFGS: 9987 21:09:02 -465.461692 0.2116 BFGS: 9988 21:09:02 -465.461692 0.2116 BFGS: 9989 21:09:02 -465.461692 0.2116 BFGS: 9990 21:09:02 -465.461692 0.2116 BFGS: 9991 21:09:02 -465.461692 0.2116 BFGS: 9992 21:09:02 -465.461692 0.2116 BFGS: 9993 21:09:02 -465.461692 0.2116 BFGS: 9994 21:09:02 -465.461692 0.2116 BFGS: 9995 21:09:02 -465.461692 0.2116 BFGS: 9996 21:09:02 -465.461692 0.2116 BFGS: 9997 21:09:02 -465.461692 0.2116 BFGS: 9998 21:09:02 -465.461692 0.2116 BFGS: 9999 21:09:02 -465.461692 0.2116 BFGS: 10000 21:09:02 -465.461692 0.2116 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19311596070227519 eV/Angstrom Maximum stress component: 0.004174779278806341 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.78148598e-32 0.00000000e+00 7.22913567e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.86962986e-01 9.42852212e-01] [1.41227831e-30 8.13037014e-01 9.42852212e-01] [3.13037014e-01 5.00000000e-01 4.42852212e-01] [6.86962986e-01 5.00000000e-01 4.42852212e-01] [5.00000000e-01 6.86962986e-01 5.57147788e-01] [5.00000000e-01 3.13037014e-01 5.57147788e-01] [1.86962986e-01 0.00000000e+00 5.71477883e-02] [8.13037014e-01 0.00000000e+00 5.71477883e-02] [3.21474297e-32 1.23505118e-01 8.49154461e-01] [9.80499379e-32 8.76494882e-01 8.49154461e-01] [3.76494882e-01 5.00000000e-01 3.49154461e-01] [6.23505118e-01 5.00000000e-01 3.49154461e-01] [5.00000000e-01 6.23505118e-01 6.50845539e-01] [5.00000000e-01 3.76494882e-01 6.50845539e-01] [1.23505118e-01 0.00000000e+00 1.50845539e-01] [8.76494882e-01 4.91313198e-32 1.50845539e-01] [5.45583666e-32 3.79777716e-01 5.20994692e-01] [0.00000000e+00 6.20222284e-01 5.20994692e-01] [1.20222284e-01 5.00000000e-01 2.09946925e-02] [8.79777716e-01 5.00000000e-01 2.09946925e-02] [5.00000000e-01 8.79777716e-01 9.79005308e-01] [5.00000000e-01 1.20222284e-01 9.79005308e-01] [3.79777716e-01 4.54506986e-32 4.79005308e-01] [6.20222284e-01 4.84548813e-32 4.79005308e-01] [0.00000000e+00 2.39774469e-01 6.00051566e-01] [0.00000000e+00 7.60225531e-01 6.00051566e-01] [2.60225531e-01 5.00000000e-01 1.00051566e-01] [7.39774469e-01 5.00000000e-01 1.00051566e-01] [5.00000000e-01 7.39774469e-01 8.99948434e-01] [5.00000000e-01 2.60225531e-01 8.99948434e-01] [2.39774469e-01 1.34491890e-32 3.99948434e-01] [7.60225531e-01 6.94742129e-32 3.99948434e-01] [1.29507310e-31 3.79597114e-01 6.76168934e-01] [0.00000000e+00 6.20402886e-01 6.76168934e-01] [1.20402886e-01 5.00000000e-01 1.76168934e-01] [8.79597114e-01 5.00000000e-01 1.76168934e-01] [5.00000000e-01 8.79597114e-01 8.23831066e-01] [5.00000000e-01 1.20402886e-01 8.23831066e-01] [3.79597114e-01 9.68500769e-32 3.23831066e-01] [6.20402886e-01 2.95842367e-32 3.23831066e-01] [1.84908830e-01 3.13324767e-01 4.69009568e-01] [8.15091170e-01 6.86675233e-01 4.69009568e-01] [1.86675233e-01 6.84908830e-01 9.69009568e-01] [8.13324767e-01 3.15091170e-01 9.69009568e-01] [3.15091170e-01 8.13324767e-01 3.09904325e-02] [6.84908830e-01 1.86675233e-01 3.09904325e-02] [3.13324767e-01 1.84908830e-01 5.30990432e-01] [6.86675233e-01 8.15091170e-01 5.30990432e-01] [3.15091170e-01 1.86675233e-01 3.09904325e-02] [6.84908830e-01 8.13324767e-01 3.09904325e-02] [3.13324767e-01 8.15091170e-01 5.30990432e-01] [6.86675233e-01 1.84908830e-01 5.30990432e-01] [1.84908830e-01 6.86675233e-01 4.69009568e-01] [8.15091170e-01 3.13324767e-01 4.69009568e-01] [1.86675233e-01 3.15091170e-01 9.69009568e-01] [8.13324767e-01 6.84908830e-01 9.69009568e-01] [2.02152226e-01 1.23646877e-01 6.12390841e-01] [7.97847774e-01 8.76353123e-01 6.12390841e-01] [3.76353123e-01 7.02152226e-01 1.12390841e-01] [6.23646877e-01 2.97847774e-01 1.12390841e-01] [2.97847774e-01 6.23646877e-01 8.87609159e-01] [7.02152226e-01 3.76353123e-01 8.87609159e-01] [1.23646877e-01 2.02152226e-01 3.87609159e-01] [8.76353123e-01 7.97847774e-01 3.87609159e-01] [2.97847774e-01 3.76353123e-01 8.87609159e-01] [7.02152226e-01 6.23646877e-01 8.87609159e-01] [1.23646877e-01 7.97847774e-01 3.87609159e-01] [8.76353123e-01 2.02152226e-01 3.87609159e-01] [2.02152226e-01 8.76353123e-01 6.12390841e-01] [7.97847774e-01 1.23646877e-01 6.12390841e-01] [3.76353123e-01 2.97847774e-01 1.12390841e-01] [6.23646877e-01 7.02152226e-01 1.12390841e-01] [2.99212714e-01 2.63013351e-01 6.82549782e-01] [7.00787286e-01 7.36986649e-01 6.82549782e-01] [2.36986649e-01 7.99212714e-01 1.82549782e-01] [7.63013351e-01 2.00787286e-01 1.82549782e-01] [2.00787286e-01 7.63013351e-01 8.17450218e-01] [7.99212714e-01 2.36986649e-01 8.17450218e-01] [2.63013351e-01 2.99212714e-01 3.17450218e-01] [7.36986649e-01 7.00787286e-01 3.17450218e-01] [2.00787286e-01 2.36986649e-01 8.17450218e-01] [7.99212714e-01 7.63013351e-01 8.17450218e-01] [2.63013351e-01 7.00787286e-01 3.17450218e-01] [7.36986649e-01 2.99212714e-01 3.17450218e-01] [2.99212714e-01 7.36986649e-01 6.82549782e-01] [7.00787286e-01 2.63013351e-01 6.82549782e-01] [2.36986649e-01 2.00787286e-01 1.82549782e-01] [7.63013351e-01 7.99212714e-01 1.82549782e-01] [1.56606231e-01 3.81079287e-01 7.42549195e-01] [8.43393769e-01 6.18920713e-01 7.42549195e-01] [1.18920713e-01 6.56606231e-01 2.42549195e-01] [8.81079287e-01 3.43393769e-01 2.42549195e-01] [3.43393769e-01 8.81079287e-01 7.57450805e-01] [6.56606231e-01 1.18920713e-01 7.57450805e-01] [3.81079287e-01 1.56606231e-01 2.57450805e-01] [6.18920713e-01 8.43393769e-01 2.57450805e-01] [3.43393769e-01 1.18920713e-01 7.57450805e-01] [6.56606231e-01 8.81079287e-01 7.57450805e-01] [3.81079287e-01 8.43393769e-01 2.57450805e-01] [6.18920713e-01 1.56606231e-01 2.57450805e-01] [1.56606231e-01 6.18920713e-01 7.42549195e-01] [8.43393769e-01 3.81079287e-01 7.42549195e-01] [1.18920713e-01 3.43393769e-01 2.42549195e-01] [8.81079287e-01 6.56606231e-01 2.42549195e-01]] cellpar = Cell([[9.680350572649324, -3.794140214097794e-37, 4.61483413838801e-39], [1.2912636514613444e-36, 9.6803505726506, -1.6795986278718437e-20], [5.105918644197315e-37, -1.6245703615443478e-18, 24.109711146966806]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.63645012e-30 3.81822506e-30 1.90192086e-29] [-6.10916009e-29 6.47892835e-03 -4.88819738e-03] [-9.67746897e-40 -6.47892835e-03 -4.88819738e-03] [-6.47892835e-03 3.29378504e-22 -4.88819738e-03] [ 6.47892835e-03 3.29378504e-22 -4.88819738e-03] [ 1.52729002e-29 6.47892835e-03 4.88819738e-03] [ 4.58187007e-29 -6.47892835e-03 4.88819738e-03] [ 6.47892835e-03 -3.29378504e-22 4.88819738e-03] [-6.47892835e-03 -3.29378504e-22 4.88819738e-03] [-3.05458005e-29 -2.95970462e-03 -9.69621684e-03] [ 1.52729002e-29 2.95970462e-03 -9.69621684e-03] [ 2.95970462e-03 6.53354426e-22 -9.69621684e-03] [-2.95970462e-03 6.53354396e-22 -9.69621684e-03] [-6.10916009e-29 -2.95970462e-03 9.69621684e-03] [-3.05458005e-29 2.95970462e-03 9.69621684e-03] [-2.95970462e-03 -6.53354464e-22 9.69621684e-03] [ 2.95970462e-03 -6.53354434e-22 9.69621684e-03] [-6.10916009e-29 -4.10968526e-03 -9.54386324e-03] [-3.05458005e-29 4.10968526e-03 -9.54386324e-03] [ 4.10968526e-03 6.43088444e-22 -9.54386324e-03] [-4.10968526e-03 6.43088459e-22 -9.54386324e-03] [-3.81822506e-29 -4.10968526e-03 9.54386324e-03] [ 2.29093503e-29 4.10968526e-03 9.54386324e-03] [-4.10968526e-03 -6.43088444e-22 9.54386324e-03] [ 4.10968526e-03 -6.43088444e-22 9.54386324e-03] [-7.63645012e-29 -6.08040029e-02 -1.93115961e-01] [ 3.05458005e-29 6.08040029e-02 -1.93115961e-01] [ 6.08040029e-02 1.30126181e-20 -1.93115961e-01] [-6.08040029e-02 1.30126182e-20 -1.93115961e-01] [ 3.05458005e-29 -6.08040029e-02 1.93115961e-01] [ 9.16374014e-29 6.08040029e-02 1.93115961e-01] [-6.08040029e-02 -1.30126182e-20 1.93115961e-01] [ 6.08040029e-02 -1.30126182e-20 1.93115961e-01] [ 9.16374014e-29 2.40027445e-02 -1.32303202e-02] [ 1.83274803e-28 -2.40027445e-02 -1.32303202e-02] [-2.40027445e-02 8.91490939e-22 -1.32303202e-02] [ 2.40027445e-02 8.91490939e-22 -1.32303202e-02] [-2.44366404e-28 2.40027445e-02 1.32303202e-02] [ 1.22183202e-28 -2.40027445e-02 1.32303202e-02] [ 2.40027445e-02 -8.91490878e-22 1.32303202e-02] [-2.40027445e-02 -8.91490755e-22 1.32303202e-02] [ 2.57064331e-02 -1.91750804e-01 -1.04458216e-01] [-2.57064331e-02 1.91750804e-01 -1.04458216e-01] [ 1.91750804e-01 2.57064331e-02 -1.04458216e-01] [-1.91750804e-01 -2.57064331e-02 -1.04458216e-01] [-2.57064331e-02 -1.91750804e-01 1.04458216e-01] [ 2.57064331e-02 1.91750804e-01 1.04458216e-01] [-1.91750804e-01 2.57064331e-02 1.04458216e-01] [ 1.91750804e-01 -2.57064331e-02 1.04458216e-01] [-2.57064331e-02 1.91750804e-01 1.04458216e-01] [ 2.57064331e-02 -1.91750804e-01 1.04458216e-01] [-1.91750804e-01 -2.57064331e-02 1.04458216e-01] [ 1.91750804e-01 2.57064331e-02 1.04458216e-01] [ 2.57064331e-02 1.91750804e-01 -1.04458216e-01] [-2.57064331e-02 -1.91750804e-01 -1.04458216e-01] [ 1.91750804e-01 -2.57064331e-02 -1.04458216e-01] [-1.91750804e-01 2.57064331e-02 -1.04458216e-01] [-1.10554778e-02 2.73703155e-03 1.50666777e-02] [ 1.10554778e-02 -2.73703155e-03 1.50666777e-02] [-2.73703155e-03 -1.10554778e-02 1.50666777e-02] [ 2.73703155e-03 1.10554778e-02 1.50666777e-02] [ 1.10554778e-02 2.73703155e-03 -1.50666777e-02] [-1.10554778e-02 -2.73703155e-03 -1.50666777e-02] [ 2.73703155e-03 -1.10554778e-02 -1.50666777e-02] [-2.73703155e-03 1.10554778e-02 -1.50666777e-02] [ 1.10554778e-02 -2.73703155e-03 -1.50666777e-02] [-1.10554778e-02 2.73703155e-03 -1.50666777e-02] [ 2.73703155e-03 1.10554778e-02 -1.50666777e-02] [-2.73703155e-03 -1.10554778e-02 -1.50666777e-02] [-1.10554778e-02 -2.73703155e-03 1.50666777e-02] [ 1.10554778e-02 2.73703155e-03 1.50666777e-02] [-2.73703155e-03 1.10554778e-02 1.50666777e-02] [ 2.73703155e-03 -1.10554778e-02 1.50666777e-02] [-3.88929874e-02 7.01786582e-03 4.33836673e-02] [ 3.88929874e-02 -7.01786582e-03 4.33836673e-02] [-7.01786582e-03 -3.88929874e-02 4.33836673e-02] [ 7.01786582e-03 3.88929874e-02 4.33836673e-02] [ 3.88929874e-02 7.01786582e-03 -4.33836673e-02] [-3.88929874e-02 -7.01786582e-03 -4.33836673e-02] [ 7.01786582e-03 -3.88929874e-02 -4.33836673e-02] [-7.01786582e-03 3.88929874e-02 -4.33836673e-02] [ 3.88929874e-02 -7.01786582e-03 -4.33836673e-02] [-3.88929874e-02 7.01786582e-03 -4.33836673e-02] [ 7.01786582e-03 3.88929874e-02 -4.33836673e-02] [-7.01786582e-03 -3.88929874e-02 -4.33836673e-02] [-3.88929874e-02 -7.01786582e-03 4.33836673e-02] [ 3.88929874e-02 7.01786582e-03 4.33836673e-02] [-7.01786582e-03 3.88929874e-02 4.33836673e-02] [ 7.01786582e-03 -3.88929874e-02 4.33836673e-02] [ 6.84543730e-02 1.72394597e-02 7.48499238e-03] [-6.84543730e-02 -1.72394597e-02 7.48499238e-03] [-1.72394597e-02 6.84543730e-02 7.48499238e-03] [ 1.72394597e-02 -6.84543730e-02 7.48499238e-03] [-6.84543730e-02 1.72394597e-02 -7.48499238e-03] [ 6.84543730e-02 -1.72394597e-02 -7.48499238e-03] [ 1.72394597e-02 6.84543730e-02 -7.48499238e-03] [-1.72394597e-02 -6.84543730e-02 -7.48499238e-03] [-6.84543730e-02 -1.72394597e-02 -7.48499238e-03] [ 6.84543730e-02 1.72394597e-02 -7.48499238e-03] [ 1.72394597e-02 -6.84543730e-02 -7.48499238e-03] [-1.72394597e-02 6.84543730e-02 -7.48499238e-03] [ 6.84543730e-02 -1.72394597e-02 7.48499238e-03] [-6.84543730e-02 1.72394597e-02 7.48499238e-03] [-1.72394597e-02 -6.84543730e-02 7.48499238e-03] [ 1.72394597e-02 6.84543730e-02 7.48499238e-03]] stress = [1.53853239e-03 1.53853239e-03 4.17477928e-03 1.37165834e-19 5.15842193e-40 4.69193857e-56] energy per atom = -4.320413328234809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0