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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 13:48:36 -459.434264 1.3508 BFGS: 1 13:48:36 -459.846498 0.9718 BFGS: 2 13:48:36 -460.346803 0.8257 BFGS: 3 13:48:36 -460.448530 0.8124 BFGS: 4 13:48:36 -460.688094 0.7837 BFGS: 5 13:48:37 -460.875854 0.7587 BFGS: 6 13:48:37 -461.030211 0.7366 BFGS: 7 13:48:37 -461.162798 0.7168 BFGS: 8 13:48:37 -461.279747 0.6988 BFGS: 9 13:48:37 -461.384341 0.6820 BFGS: 10 13:48:37 -461.478479 0.6662 BFGS: 11 13:48:38 -461.563448 0.6510 BFGS: 12 13:48:38 -461.640347 0.6364 BFGS: 13 13:48:38 -461.710314 0.6222 BFGS: 14 13:48:38 -461.774605 0.6082 BFGS: 15 13:48:38 -461.834561 0.5944 BFGS: 16 13:48:38 -461.891507 0.5806 BFGS: 17 13:48:38 -461.946625 0.5667 BFGS: 18 13:48:38 -462.000902 0.5528 BFGS: 19 13:48:39 -462.055058 0.5389 BFGS: 20 13:48:39 -462.109582 0.5250 BFGS: 21 13:48:39 -462.164768 0.5111 BFGS: 22 13:48:39 -462.220765 0.4970 BFGS: 23 13:48:39 -462.277616 0.4830 BFGS: 24 13:48:39 -462.335294 0.4689 BFGS: 25 13:48:39 -462.393724 0.4548 BFGS: 26 13:48:40 -462.452797 0.4407 BFGS: 27 13:48:40 -462.512385 0.4265 BFGS: 28 13:48:40 -462.572342 0.4124 BFGS: 29 13:48:41 -462.634272 0.3998 BFGS: 30 13:48:41 -462.694947 0.3858 BFGS: 31 13:48:42 -462.755650 0.3718 BFGS: 32 13:48:42 -462.816247 0.3578 BFGS: 33 13:48:43 -462.876573 0.3438 BFGS: 34 13:48:43 -462.936459 0.3300 BFGS: 35 13:48:44 -462.995742 0.3165 BFGS: 36 13:48:44 -463.054257 0.3139 BFGS: 37 13:48:44 -463.111842 0.3101 BFGS: 38 13:48:45 -463.168341 0.3052 BFGS: 39 13:48:45 -463.223603 0.2993 BFGS: 40 13:48:46 -463.277470 0.2924 BFGS: 41 13:48:46 -463.329809 0.2845 BFGS: 42 13:48:47 -463.380491 0.2759 BFGS: 43 13:48:47 -463.429385 0.2664 BFGS: 44 13:48:47 -463.476371 0.2561 BFGS: 45 13:48:48 -463.521338 0.2452 BFGS: 46 13:48:48 -463.564181 0.2336 BFGS: 47 13:48:48 -463.604807 0.2214 BFGS: 48 13:48:48 -463.643128 0.2087 BFGS: 49 13:48:48 -463.679067 0.1954 BFGS: 50 13:48:49 -463.712553 0.1816 BFGS: 51 13:48:49 -463.743523 0.1674 BFGS: 52 13:48:49 -463.771922 0.1528 BFGS: 53 13:48:49 -463.797701 0.1378 BFGS: 54 13:48:49 -463.820821 0.1224 BFGS: 55 13:48:50 -463.841247 0.1067 BFGS: 56 13:48:50 -463.858953 0.0954 BFGS: 57 13:48:50 -463.877465 0.1376 BFGS: 58 13:48:50 -463.914016 0.1971 BFGS: 59 13:48:50 -463.941058 0.1698 BFGS: 60 13:48:50 -463.960661 0.1497 BFGS: 61 13:48:51 -463.976545 0.1523 BFGS: 62 13:48:51 -463.990792 0.1553 BFGS: 63 13:48:51 -464.004663 0.1599 BFGS: 64 13:48:51 -464.018927 0.1656 BFGS: 65 13:48:51 -464.034917 0.1724 BFGS: 66 13:48:51 -464.054185 0.1807 BFGS: 67 13:48:52 -464.078601 0.1911 BFGS: 68 13:48:52 -464.110422 0.2044 BFGS: 69 13:48:52 -464.151971 0.2208 BFGS: 70 13:48:52 -464.204658 0.2401 BFGS: 71 13:48:52 -464.267353 0.2607 BFGS: 72 13:48:52 -464.335252 0.2802 BFGS: 73 13:48:52 -464.403502 0.2942 BFGS: 74 13:48:53 -464.466798 0.3074 BFGS: 75 13:48:53 -464.520461 0.3123 BFGS: 76 13:48:53 -464.569972 0.3333 BFGS: 77 13:48:53 -464.613118 0.3226 BFGS: 78 13:48:53 -464.658583 0.3091 BFGS: 79 13:48:54 -464.697267 0.2947 BFGS: 80 13:48:54 -464.730395 0.3161 BFGS: 81 13:48:54 -464.759936 0.3296 BFGS: 82 13:48:54 -464.787121 0.3325 BFGS: 83 13:48:55 -464.812930 0.3464 BFGS: 84 13:48:55 -464.838430 0.3695 BFGS: 85 13:48:55 -464.865855 0.3878 BFGS: 86 13:48:55 -464.893629 0.3889 BFGS: 87 13:48:55 -464.921015 0.2962 BFGS: 88 13:48:55 -464.944199 0.2637 BFGS: 89 13:48:56 -464.957748 0.2369 BFGS: 90 13:48:56 -464.984874 0.1981 BFGS: 91 13:48:56 -464.998123 0.2025 BFGS: 92 13:48:57 -465.009262 0.1862 BFGS: 93 13:48:57 -465.034770 0.2389 BFGS: 94 13:48:58 -465.043392 0.2425 BFGS: 95 13:48:58 -465.056869 0.2360 BFGS: 96 13:48:59 -465.066355 0.2501 BFGS: 97 13:49:00 -465.073694 0.2612 BFGS: 98 13:49:00 -465.080442 0.2687 BFGS: 99 13:49:01 -465.087334 0.2702 BFGS: 100 13:49:01 -465.094284 0.2606 BFGS: 101 13:49:01 -465.099618 0.2408 BFGS: 102 13:49:02 -465.104183 0.2935 BFGS: 103 13:49:02 -465.107670 0.2712 BFGS: 104 13:49:02 -465.110951 0.2768 BFGS: 105 13:49:03 -465.122528 0.3024 BFGS: 106 13:49:03 -465.128481 0.3124 BFGS: 107 13:49:03 -465.134554 0.3139 BFGS: 108 13:49:04 -465.141312 0.3102 BFGS: 109 13:49:04 -465.148549 0.3031 BFGS: 110 13:49:04 -465.156011 0.2943 BFGS: 111 13:49:05 -465.163549 0.2849 BFGS: 112 13:49:05 -465.171102 0.2837 BFGS: 113 13:49:06 -465.178647 0.2826 BFGS: 114 13:49:06 -465.186172 0.2808 BFGS: 115 13:49:07 -465.193660 0.2783 BFGS: 116 13:49:07 -465.201092 0.2753 BFGS: 117 13:49:07 -465.208447 0.2721 BFGS: 118 13:49:08 -465.215707 0.2688 BFGS: 119 13:49:08 -465.222855 0.2656 BFGS: 120 13:49:08 -465.229882 0.2626 BFGS: 121 13:49:09 -465.236784 0.2601 BFGS: 122 13:49:09 -465.243572 0.2584 BFGS: 123 13:49:09 -465.250231 0.2577 BFGS: 124 13:49:10 -465.256766 0.2578 BFGS: 125 13:49:10 -465.263214 0.2589 BFGS: 126 13:49:10 -465.269605 0.2610 BFGS: 127 13:49:10 -465.275968 0.2643 BFGS: 128 13:49:10 -465.282333 0.2686 BFGS: 129 13:49:11 -465.288734 0.2739 BFGS: 130 13:49:11 -465.295203 0.2802 BFGS: 131 13:49:11 -465.301774 0.2874 BFGS: 132 13:49:11 -465.308477 0.2952 BFGS: 133 13:49:11 -465.315346 0.3036 BFGS: 134 13:49:12 -465.322409 0.3123 BFGS: 135 13:49:12 -465.329693 0.3211 BFGS: 136 13:49:12 -465.337219 0.3299 BFGS: 137 13:49:12 -465.345001 0.3381 BFGS: 138 13:49:12 -465.353069 0.3458 BFGS: 139 13:49:13 -465.361440 0.3524 BFGS: 140 13:49:13 -465.370085 0.3574 BFGS: 141 13:49:13 -465.378970 0.3606 BFGS: 142 13:49:13 -465.388035 0.3613 BFGS: 143 13:49:13 -465.397210 0.3586 BFGS: 144 13:49:14 -465.406439 0.3522 BFGS: 145 13:49:14 -465.415517 0.3411 BFGS: 146 13:49:14 -465.424252 0.3235 BFGS: 147 13:49:14 -465.432456 0.2962 BFGS: 148 13:49:15 -465.438736 0.2650 BFGS: 149 13:49:15 -465.443807 0.2376 BFGS: 150 13:49:15 -465.447792 0.2187 BFGS: 151 13:49:15 -465.450139 0.2148 BFGS: 152 13:49:16 -465.452427 0.2169 BFGS: 153 13:49:16 -465.454550 0.2199 BFGS: 154 13:49:16 -465.456427 0.2210 BFGS: 155 13:49:16 -465.458052 0.2191 BFGS: 156 13:49:16 -465.458877 0.2165 BFGS: 157 13:49:17 -465.459759 0.2136 BFGS: 158 13:49:17 -465.460210 0.2133 BFGS: 159 13:49:17 -465.460496 0.2143 BFGS: 160 13:49:17 -465.460704 0.2153 BFGS: 161 13:49:18 -465.460957 0.2162 BFGS: 162 13:49:18 -465.461223 0.2158 BFGS: 163 13:49:18 -465.461424 0.2140 BFGS: 164 13:49:18 -465.461519 0.2119 BFGS: 165 13:49:18 -465.461570 0.2101 BFGS: 166 13:49:19 -465.461606 0.2082 BFGS: 167 13:49:19 -465.461635 0.2078 BFGS: 168 13:49:19 -465.461657 0.2093 BFGS: 169 13:49:19 -465.461669 0.2107 BFGS: 170 13:49:20 -465.461676 0.2117 BFGS: 171 13:49:20 -465.461680 0.2124 BFGS: 172 13:49:20 -465.461683 0.2128 BFGS: 173 13:49:20 -465.461686 0.2128 BFGS: 174 13:49:21 -465.461688 0.2126 BFGS: 175 13:49:21 -465.461690 0.2122 BFGS: 176 13:49:21 -465.461691 0.2119 BFGS: 177 13:49:21 -465.461691 0.2117 BFGS: 178 13:49:22 -465.461692 0.2116 BFGS: 179 13:49:22 -465.461692 0.2116 BFGS: 180 13:49:22 -465.461692 0.2117 BFGS: 181 13:49:23 -465.461692 0.2117 BFGS: 182 13:49:23 -465.461692 0.2117 BFGS: 183 13:49:23 -465.461692 0.2117 BFGS: 184 13:49:24 -465.461692 0.2117 BFGS: 185 13:49:24 -465.461692 0.2116 BFGS: 186 13:49:24 -465.461692 0.2116 BFGS: 187 13:49:24 -465.461692 0.2116 BFGS: 188 13:49:25 -465.461692 0.2116 BFGS: 189 13:49:25 -465.461692 0.2116 BFGS: 190 13:49:25 -465.461692 0.2116 BFGS: 191 13:49:25 -465.461692 0.2116 BFGS: 192 13:49:26 -465.461692 0.2116 BFGS: 193 13:49:26 -465.461692 0.2116 BFGS: 194 13:49:26 -465.461692 0.2116 BFGS: 195 13:49:26 -465.461692 0.2116 BFGS: 196 13:49:27 -465.461692 0.2116 BFGS: 197 13:49:27 -465.461692 0.2116 BFGS: 198 13:49:27 -465.461692 0.2116 BFGS: 199 13:49:27 -465.461692 0.2116 BFGS: 200 13:49:27 -465.461692 0.2116 BFGS: 201 13:49:28 -465.461692 0.2116 BFGS: 202 13:49:28 -465.461692 0.2116 BFGS: 203 13:49:28 -465.461692 0.2116 BFGS: 204 13:49:28 -465.461692 0.2116 BFGS: 205 13:49:28 -465.461692 0.2116 BFGS: 206 13:49:29 -465.461692 0.2116 BFGS: 207 13:49:29 -465.461692 0.2116 BFGS: 208 13:49:29 -465.461692 0.2116 BFGS: 209 13:49:30 -465.461692 0.2116 BFGS: 210 13:49:30 -465.461692 0.2116 BFGS: 211 13:49:30 -465.461692 0.2116 BFGS: 212 13:49:31 -465.461692 0.2116 BFGS: 213 13:49:31 -465.461692 0.2116 BFGS: 214 13:49:31 -465.461692 0.2116 BFGS: 215 13:49:31 -465.461692 0.2116 BFGS: 216 13:49:31 -465.461692 0.2116 BFGS: 217 13:49:32 -465.461692 0.2116 BFGS: 218 13:49:32 -465.461692 0.2116 BFGS: 219 13:49:32 -465.461692 0.2116 BFGS: 220 13:49:32 -465.461692 0.2116 BFGS: 221 13:49:32 -465.461692 0.2116 BFGS: 222 13:49:32 -465.461692 0.2116 BFGS: 223 13:49:33 -465.461692 0.2116 BFGS: 224 13:49:33 -465.461692 0.2116 BFGS: 225 13:49:33 -465.461692 0.2116 BFGS: 226 13:49:33 -465.461692 0.2116 BFGS: 227 13:49:34 -465.461692 0.2116 BFGS: 228 13:49:34 -465.461692 0.2116 BFGS: 229 13:49:34 -465.461692 0.2116 BFGS: 230 13:49:35 -465.461692 0.2116 BFGS: 231 13:49:35 -465.461692 0.2116 BFGS: 232 13:49:35 -465.461692 0.2116 BFGS: 233 13:49:35 -465.461692 0.2116 BFGS: 234 13:49:36 -465.461692 0.2116 BFGS: 235 13:49:36 -465.461692 0.2116 BFGS: 236 13:49:37 -465.461692 0.2116 BFGS: 237 13:49:37 -465.461692 0.2116 BFGS: 238 13:49:38 -465.461692 0.2116 BFGS: 239 13:49:38 -465.461692 0.2116 BFGS: 240 13:49:38 -465.461692 0.2116 BFGS: 241 13:49:39 -465.461692 0.2116 BFGS: 242 13:49:39 -465.461692 0.2116 BFGS: 243 13:49:40 -465.461692 0.2116 BFGS: 244 13:49:40 -465.461692 0.2116 BFGS: 245 13:49:40 -465.461692 0.2116 BFGS: 246 13:49:40 -465.461692 0.2116 BFGS: 247 13:49:40 -465.461692 0.2116 BFGS: 248 13:49:41 -465.461692 0.2116 BFGS: 249 13:49:41 -465.461692 0.2116 BFGS: 250 13:49:41 -465.461692 0.2116 BFGS: 251 13:49:41 -465.461692 0.2116 BFGS: 252 13:49:42 -465.461692 0.2116 BFGS: 253 13:49:42 -465.461692 0.2116 BFGS: 254 13:49:42 -465.461692 0.2116 BFGS: 255 13:49:42 -465.461692 0.2116 BFGS: 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-465.461692 0.2116 BFGS: 283 13:49:49 -465.461692 0.2116 BFGS: 284 13:49:50 -465.461692 0.2116 BFGS: 285 13:49:50 -465.461692 0.2116 BFGS: 286 13:49:50 -465.461692 0.2116 BFGS: 287 13:49:50 -465.461692 0.2116 BFGS: 288 13:49:51 -465.461692 0.2116 BFGS: 289 13:49:51 -465.461692 0.2116 BFGS: 290 13:49:51 -465.461692 0.2116 BFGS: 291 13:49:51 -465.461692 0.2116 BFGS: 292 13:49:51 -465.461692 0.2116 BFGS: 293 13:49:51 -465.461692 0.2116 BFGS: 294 13:49:51 -465.461692 0.2116 BFGS: 295 13:49:51 -465.461692 0.2116 BFGS: 296 13:49:51 -465.461692 0.2116 BFGS: 297 13:49:52 -465.461692 0.2116 BFGS: 298 13:49:52 -465.461692 0.2116 BFGS: 299 13:49:52 -465.461692 0.2116 BFGS: 300 13:49:52 -465.461692 0.2116 BFGS: 301 13:49:52 -465.461692 0.2116 BFGS: 302 13:49:53 -465.461692 0.2116 BFGS: 303 13:49:53 -465.461692 0.2116 BFGS: 304 13:49:53 -465.461692 0.2116 BFGS: 305 13:49:53 -465.461692 0.2116 BFGS: 306 13:49:53 -465.461692 0.2116 BFGS: 307 13:49:53 -465.461692 0.2116 BFGS: 308 13:49:53 -465.461692 0.2116 BFGS: 309 13:49:54 -465.461692 0.2116 BFGS: 310 13:49:54 -465.461692 0.2116 BFGS: 311 13:49:54 -465.461692 0.2116 BFGS: 312 13:49:54 -465.461692 0.2116 BFGS: 313 13:49:54 -465.461692 0.2116 BFGS: 314 13:49:54 -465.461692 0.2116 BFGS: 315 13:49:54 -465.461692 0.2116 BFGS: 316 13:49:54 -465.461692 0.2116 BFGS: 317 13:49:54 -465.461692 0.2116 BFGS: 318 13:49:54 -465.461692 0.2116 BFGS: 319 13:49:55 -465.461692 0.2116 BFGS: 320 13:49:55 -465.461692 0.2116 BFGS: 321 13:49:55 -465.461692 0.2116 BFGS: 322 13:49:55 -465.461692 0.2116 BFGS: 323 13:49:55 -465.461692 0.2116 BFGS: 324 13:49:55 -465.461692 0.2116 BFGS: 325 13:49:55 -465.461692 0.2116 BFGS: 326 13:49:55 -465.461692 0.2116 BFGS: 327 13:49:56 -465.461692 0.2116 BFGS: 328 13:49:56 -465.461692 0.2116 BFGS: 329 13:49:56 -465.461692 0.2116 BFGS: 330 13:49:56 -465.461692 0.2116 BFGS: 331 13:49:57 -465.461692 0.2116 BFGS: 332 13:49:57 -465.461692 0.2116 BFGS: 333 13:49:57 -465.461692 0.2116 BFGS: 334 13:49:57 -465.461692 0.2116 BFGS: 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14:31:41 -465.461692 0.2116 BFGS: 9792 14:31:41 -465.461692 0.2116 BFGS: 9793 14:31:42 -465.461692 0.2116 BFGS: 9794 14:31:42 -465.461692 0.2116 BFGS: 9795 14:31:42 -465.461692 0.2116 BFGS: 9796 14:31:42 -465.461692 0.2116 BFGS: 9797 14:31:42 -465.461692 0.2116 BFGS: 9798 14:31:43 -465.461692 0.2116 BFGS: 9799 14:31:43 -465.461692 0.2116 BFGS: 9800 14:31:43 -465.461692 0.2116 BFGS: 9801 14:31:43 -465.461692 0.2116 BFGS: 9802 14:31:44 -465.461692 0.2116 BFGS: 9803 14:31:44 -465.461692 0.2116 BFGS: 9804 14:31:44 -465.461692 0.2116 BFGS: 9805 14:31:45 -465.461692 0.2116 BFGS: 9806 14:31:45 -465.461692 0.2116 BFGS: 9807 14:31:45 -465.461692 0.2116 BFGS: 9808 14:31:46 -465.461692 0.2116 BFGS: 9809 14:31:46 -465.461692 0.2116 BFGS: 9810 14:31:47 -465.461692 0.2116 BFGS: 9811 14:31:47 -465.461692 0.2116 BFGS: 9812 14:31:48 -465.461692 0.2116 BFGS: 9813 14:31:48 -465.461692 0.2116 BFGS: 9814 14:31:48 -465.461692 0.2116 BFGS: 9815 14:31:49 -465.461692 0.2116 BFGS: 9816 14:31:49 -465.461692 0.2116 BFGS: 9817 14:31:50 -465.461692 0.2116 BFGS: 9818 14:31:50 -465.461692 0.2116 BFGS: 9819 14:31:50 -465.461692 0.2116 BFGS: 9820 14:31:51 -465.461692 0.2116 BFGS: 9821 14:31:51 -465.461692 0.2116 BFGS: 9822 14:31:51 -465.461692 0.2116 BFGS: 9823 14:31:52 -465.461692 0.2116 BFGS: 9824 14:31:52 -465.461692 0.2116 BFGS: 9825 14:31:52 -465.461692 0.2116 BFGS: 9826 14:31:53 -465.461692 0.2116 BFGS: 9827 14:31:53 -465.461692 0.2116 BFGS: 9828 14:31:53 -465.461692 0.2116 BFGS: 9829 14:31:54 -465.461692 0.2116 BFGS: 9830 14:31:54 -465.461692 0.2116 BFGS: 9831 14:31:54 -465.461692 0.2116 BFGS: 9832 14:31:55 -465.461692 0.2116 BFGS: 9833 14:31:55 -465.461692 0.2116 BFGS: 9834 14:31:55 -465.461692 0.2116 BFGS: 9835 14:31:55 -465.461692 0.2116 BFGS: 9836 14:31:56 -465.461692 0.2116 BFGS: 9837 14:31:56 -465.461692 0.2116 BFGS: 9838 14:31:56 -465.461692 0.2116 BFGS: 9839 14:31:57 -465.461692 0.2116 BFGS: 9840 14:31:57 -465.461692 0.2116 BFGS: 9841 14:31:58 -465.461692 0.2116 BFGS: 9842 14:31:58 -465.461692 0.2116 BFGS: 9843 14:31:58 -465.461692 0.2116 BFGS: 9844 14:31:59 -465.461692 0.2116 BFGS: 9845 14:31:59 -465.461692 0.2116 BFGS: 9846 14:31:59 -465.461692 0.2116 BFGS: 9847 14:31:59 -465.461692 0.2116 BFGS: 9848 14:32:00 -465.461692 0.2116 BFGS: 9849 14:32:00 -465.461692 0.2116 BFGS: 9850 14:32:01 -465.461692 0.2116 BFGS: 9851 14:32:01 -465.461692 0.2116 BFGS: 9852 14:32:01 -465.461692 0.2116 BFGS: 9853 14:32:01 -465.461692 0.2116 BFGS: 9854 14:32:02 -465.461692 0.2116 BFGS: 9855 14:32:02 -465.461692 0.2116 BFGS: 9856 14:32:02 -465.461692 0.2116 BFGS: 9857 14:32:03 -465.461692 0.2116 BFGS: 9858 14:32:03 -465.461692 0.2116 BFGS: 9859 14:32:03 -465.461692 0.2116 BFGS: 9860 14:32:04 -465.461692 0.2116 BFGS: 9861 14:32:04 -465.461692 0.2116 BFGS: 9862 14:32:04 -465.461692 0.2116 BFGS: 9863 14:32:05 -465.461692 0.2116 BFGS: 9864 14:32:05 -465.461692 0.2116 BFGS: 9865 14:32:05 -465.461692 0.2116 BFGS: 9866 14:32:05 -465.461692 0.2116 BFGS: 9867 14:32:06 -465.461692 0.2116 BFGS: 9868 14:32:06 -465.461692 0.2116 BFGS: 9869 14:32:06 -465.461692 0.2116 BFGS: 9870 14:32:07 -465.461692 0.2116 BFGS: 9871 14:32:07 -465.461692 0.2116 BFGS: 9872 14:32:07 -465.461692 0.2116 BFGS: 9873 14:32:07 -465.461692 0.2116 BFGS: 9874 14:32:07 -465.461692 0.2116 BFGS: 9875 14:32:07 -465.461692 0.2116 BFGS: 9876 14:32:08 -465.461692 0.2116 BFGS: 9877 14:32:08 -465.461692 0.2116 BFGS: 9878 14:32:08 -465.461692 0.2116 BFGS: 9879 14:32:09 -465.461692 0.2116 BFGS: 9880 14:32:09 -465.461692 0.2116 BFGS: 9881 14:32:09 -465.461692 0.2116 BFGS: 9882 14:32:09 -465.461692 0.2116 BFGS: 9883 14:32:10 -465.461692 0.2116 BFGS: 9884 14:32:10 -465.461692 0.2116 BFGS: 9885 14:32:10 -465.461692 0.2116 BFGS: 9886 14:32:10 -465.461692 0.2116 BFGS: 9887 14:32:10 -465.461692 0.2116 BFGS: 9888 14:32:10 -465.461692 0.2116 BFGS: 9889 14:32:11 -465.461692 0.2116 BFGS: 9890 14:32:11 -465.461692 0.2116 BFGS: 9891 14:32:11 -465.461692 0.2116 BFGS: 9892 14:32:11 -465.461692 0.2116 BFGS: 9893 14:32:12 -465.461692 0.2116 BFGS: 9894 14:32:12 -465.461692 0.2116 BFGS: 9895 14:32:12 -465.461692 0.2116 BFGS: 9896 14:32:12 -465.461692 0.2116 BFGS: 9897 14:32:12 -465.461692 0.2116 BFGS: 9898 14:32:13 -465.461692 0.2116 BFGS: 9899 14:32:13 -465.461692 0.2116 BFGS: 9900 14:32:13 -465.461692 0.2116 BFGS: 9901 14:32:14 -465.461692 0.2116 BFGS: 9902 14:32:14 -465.461692 0.2116 BFGS: 9903 14:32:14 -465.461692 0.2116 BFGS: 9904 14:32:15 -465.461692 0.2116 BFGS: 9905 14:32:15 -465.461692 0.2116 BFGS: 9906 14:32:15 -465.461692 0.2116 BFGS: 9907 14:32:15 -465.461692 0.2116 BFGS: 9908 14:32:16 -465.461692 0.2116 BFGS: 9909 14:32:16 -465.461692 0.2116 BFGS: 9910 14:32:16 -465.461692 0.2116 BFGS: 9911 14:32:16 -465.461692 0.2116 BFGS: 9912 14:32:17 -465.461692 0.2116 BFGS: 9913 14:32:17 -465.461692 0.2116 BFGS: 9914 14:32:17 -465.461692 0.2116 BFGS: 9915 14:32:18 -465.461692 0.2116 BFGS: 9916 14:32:18 -465.461692 0.2116 BFGS: 9917 14:32:18 -465.461692 0.2116 BFGS: 9918 14:32:18 -465.461692 0.2116 BFGS: 9919 14:32:19 -465.461692 0.2116 BFGS: 9920 14:32:19 -465.461692 0.2116 BFGS: 9921 14:32:19 -465.461692 0.2116 BFGS: 9922 14:32:20 -465.461692 0.2116 BFGS: 9923 14:32:20 -465.461692 0.2116 BFGS: 9924 14:32:20 -465.461692 0.2116 BFGS: 9925 14:32:20 -465.461692 0.2116 BFGS: 9926 14:32:21 -465.461692 0.2116 BFGS: 9927 14:32:21 -465.461692 0.2116 BFGS: 9928 14:32:21 -465.461692 0.2116 BFGS: 9929 14:32:22 -465.461692 0.2116 BFGS: 9930 14:32:22 -465.461692 0.2116 BFGS: 9931 14:32:22 -465.461692 0.2116 BFGS: 9932 14:32:23 -465.461692 0.2116 BFGS: 9933 14:32:23 -465.461692 0.2116 BFGS: 9934 14:32:24 -465.461692 0.2116 BFGS: 9935 14:32:24 -465.461692 0.2116 BFGS: 9936 14:32:24 -465.461692 0.2116 BFGS: 9937 14:32:25 -465.461692 0.2116 BFGS: 9938 14:32:25 -465.461692 0.2116 BFGS: 9939 14:32:25 -465.461692 0.2116 BFGS: 9940 14:32:26 -465.461692 0.2116 BFGS: 9941 14:32:26 -465.461692 0.2116 BFGS: 9942 14:32:26 -465.461692 0.2116 BFGS: 9943 14:32:27 -465.461692 0.2116 BFGS: 9944 14:32:27 -465.461692 0.2116 BFGS: 9945 14:32:27 -465.461692 0.2116 BFGS: 9946 14:32:27 -465.461692 0.2116 BFGS: 9947 14:32:28 -465.461692 0.2116 BFGS: 9948 14:32:28 -465.461692 0.2116 BFGS: 9949 14:32:29 -465.461692 0.2116 BFGS: 9950 14:32:29 -465.461692 0.2116 BFGS: 9951 14:32:29 -465.461692 0.2116 BFGS: 9952 14:32:30 -465.461692 0.2116 BFGS: 9953 14:32:30 -465.461692 0.2116 BFGS: 9954 14:32:30 -465.461692 0.2116 BFGS: 9955 14:32:30 -465.461692 0.2116 BFGS: 9956 14:32:31 -465.461692 0.2116 BFGS: 9957 14:32:31 -465.461692 0.2116 BFGS: 9958 14:32:32 -465.461692 0.2116 BFGS: 9959 14:32:32 -465.461692 0.2116 BFGS: 9960 14:32:32 -465.461692 0.2116 BFGS: 9961 14:32:32 -465.461692 0.2116 BFGS: 9962 14:32:32 -465.461692 0.2116 BFGS: 9963 14:32:33 -465.461692 0.2116 BFGS: 9964 14:32:33 -465.461692 0.2116 BFGS: 9965 14:32:33 -465.461692 0.2116 BFGS: 9966 14:32:33 -465.461692 0.2116 BFGS: 9967 14:32:34 -465.461692 0.2116 BFGS: 9968 14:32:34 -465.461692 0.2116 BFGS: 9969 14:32:35 -465.461692 0.2116 BFGS: 9970 14:32:35 -465.461692 0.2116 BFGS: 9971 14:32:35 -465.461692 0.2116 BFGS: 9972 14:32:36 -465.461692 0.2116 BFGS: 9973 14:32:36 -465.461692 0.2116 BFGS: 9974 14:32:37 -465.461692 0.2116 BFGS: 9975 14:32:37 -465.461692 0.2116 BFGS: 9976 14:32:37 -465.461692 0.2116 BFGS: 9977 14:32:38 -465.461692 0.2116 BFGS: 9978 14:32:38 -465.461692 0.2116 BFGS: 9979 14:32:38 -465.461692 0.2116 BFGS: 9980 14:32:39 -465.461692 0.2116 BFGS: 9981 14:32:39 -465.461692 0.2116 BFGS: 9982 14:32:40 -465.461692 0.2116 BFGS: 9983 14:32:40 -465.461692 0.2116 BFGS: 9984 14:32:40 -465.461692 0.2116 BFGS: 9985 14:32:41 -465.461692 0.2116 BFGS: 9986 14:32:41 -465.461692 0.2116 BFGS: 9987 14:32:42 -465.461692 0.2116 BFGS: 9988 14:32:42 -465.461692 0.2116 BFGS: 9989 14:32:42 -465.461692 0.2116 BFGS: 9990 14:32:43 -465.461692 0.2116 BFGS: 9991 14:32:43 -465.461692 0.2116 BFGS: 9992 14:32:44 -465.461692 0.2116 BFGS: 9993 14:32:44 -465.461692 0.2116 BFGS: 9994 14:32:45 -465.461692 0.2116 BFGS: 9995 14:32:45 -465.461692 0.2116 BFGS: 9996 14:32:45 -465.461692 0.2116 BFGS: 9997 14:32:46 -465.461692 0.2116 BFGS: 9998 14:32:46 -465.461692 0.2116 BFGS: 9999 14:32:46 -465.461692 0.2116 BFGS: 10000 14:32:46 -465.461692 0.2116 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19311596237970283 eV/Angstrom Maximum stress component: 0.004174779275895633 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 = [[4.65371249e-32 0.00000000e+00 3.09652004e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.86962986e-01 9.42852212e-01] [1.32725356e-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 1.23993415e-31 5.71477883e-02] [8.13037014e-01 0.00000000e+00 5.71477883e-02] [0.00000000e+00 1.23505118e-01 8.49154461e-01] [1.71730819e-31 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 6.74175414e-32 1.50845539e-01] [0.00000000e+00 3.79777716e-01 5.20994693e-01] [5.19675818e-32 6.20222284e-01 5.20994693e-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 9.79005307e-01] [5.00000000e-01 1.20222284e-01 9.79005307e-01] [3.79777716e-01 2.67491636e-32 4.79005307e-01] [6.20222284e-01 4.43664074e-32 4.79005307e-01] [2.51708970e-32 2.39774469e-01 6.00051566e-01] [8.38899245e-32 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 4.95516070e-32 3.99948434e-01] [7.60225531e-01 0.00000000e+00 3.99948434e-01] [4.16280017e-32 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 0.00000000e+00 3.23831066e-01] [6.20402886e-01 1.64548639e-31 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([[9.680350573078695, 1.1759116532264693e-36, 3.021149856243171e-41], [3.1245294477270204e-36, 9.680350573081176, 2.3016013240906126e-19], [3.464432656604508e-39, 5.348014038672087e-19, 24.10971114581868]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52729002e-29 -5.14171027e-49 -2.31796604e-29] [ 3.81822506e-30 6.47892736e-03 -4.88819755e-03] [ 7.63645011e-30 -6.47892736e-03 -4.88819755e-03] [-6.47892736e-03 -1.08429971e-22 -4.88819755e-03] [ 6.47892736e-03 -1.08429948e-22 -4.88819755e-03] [-7.63645011e-30 6.47892736e-03 4.88819755e-03] [ 1.14546752e-29 -6.47892736e-03 4.88819755e-03] [ 6.47892736e-03 1.08429956e-22 4.88819755e-03] [-6.47892736e-03 1.08429956e-22 4.88819755e-03] [-1.52729002e-29 -2.95970270e-03 -9.69621634e-03] [ 9.53910773e-40 2.95970270e-03 -9.69621634e-03] [ 2.95970270e-03 -2.15081393e-22 -9.69621634e-03] [-2.95970270e-03 -2.15081404e-22 -9.69621634e-03] [-3.81822506e-30 -2.95970270e-03 9.69621634e-03] [ 9.54556265e-30 2.95970270e-03 9.69621634e-03] [-2.95970270e-03 2.15081387e-22 9.69621634e-03] [ 2.95970270e-03 2.15081402e-22 9.69621634e-03] [-1.32785664e-39 -4.10968830e-03 -9.54386242e-03] [ 1.32511384e-39 4.10968830e-03 -9.54386242e-03] [ 4.10968830e-03 -2.11701874e-22 -9.54386242e-03] [-4.10968830e-03 -2.11701874e-22 -9.54386242e-03] [-1.32511384e-39 -4.10968830e-03 9.54386242e-03] [-1.52729002e-29 4.10968830e-03 9.54386242e-03] [-4.10968830e-03 2.11701881e-22 9.54386242e-03] [ 4.10968830e-03 2.11701874e-22 9.54386242e-03] [ 1.52729002e-29 -6.08040012e-02 -1.93115962e-01] [ 1.95979747e-38 6.08040012e-02 -1.93115962e-01] [ 6.08040012e-02 -4.28369664e-21 -1.93115962e-01] [-6.08040012e-02 -4.28369657e-21 -1.93115962e-01] [ 3.05458004e-29 -6.08040012e-02 1.93115962e-01] [ 1.96534741e-38 6.08040012e-02 1.93115962e-01] [-6.08040012e-02 4.28369660e-21 1.93115962e-01] [ 6.08040012e-02 4.28369661e-21 1.93115962e-01] [-1.52729002e-28 2.40027451e-02 -1.32303200e-02] [-1.52729002e-28 -2.40027451e-02 -1.32303200e-02] [-2.40027451e-02 -2.93474844e-22 -1.32303200e-02] [ 2.40027451e-02 -2.93474844e-22 -1.32303200e-02] [ 1.22183202e-28 2.40027451e-02 1.32303200e-02] [-1.22183202e-28 -2.40027451e-02 1.32303200e-02] [ 2.40027451e-02 2.93475027e-22 1.32303200e-02] [-2.40027451e-02 2.93474966e-22 1.32303200e-02] [ 2.57064327e-02 -1.91750805e-01 -1.04458217e-01] [-2.57064327e-02 1.91750805e-01 -1.04458217e-01] [ 1.91750805e-01 2.57064327e-02 -1.04458217e-01] [-1.91750805e-01 -2.57064327e-02 -1.04458217e-01] [-2.57064327e-02 -1.91750805e-01 1.04458217e-01] [ 2.57064327e-02 1.91750805e-01 1.04458217e-01] [-1.91750805e-01 2.57064327e-02 1.04458217e-01] [ 1.91750805e-01 -2.57064327e-02 1.04458217e-01] [-2.57064327e-02 1.91750805e-01 1.04458217e-01] [ 2.57064327e-02 -1.91750805e-01 1.04458217e-01] [-1.91750805e-01 -2.57064327e-02 1.04458217e-01] [ 1.91750805e-01 2.57064327e-02 1.04458217e-01] [ 2.57064327e-02 1.91750805e-01 -1.04458217e-01] [-2.57064327e-02 -1.91750805e-01 -1.04458217e-01] [ 1.91750805e-01 -2.57064327e-02 -1.04458217e-01] [-1.91750805e-01 2.57064327e-02 -1.04458217e-01] [-1.10554777e-02 2.73703009e-03 1.50666770e-02] [ 1.10554777e-02 -2.73703009e-03 1.50666770e-02] [-2.73703009e-03 -1.10554777e-02 1.50666770e-02] [ 2.73703009e-03 1.10554777e-02 1.50666770e-02] [ 1.10554777e-02 2.73703009e-03 -1.50666770e-02] [-1.10554777e-02 -2.73703009e-03 -1.50666770e-02] [ 2.73703009e-03 -1.10554777e-02 -1.50666770e-02] [-2.73703009e-03 1.10554777e-02 -1.50666770e-02] [ 1.10554777e-02 -2.73703009e-03 -1.50666770e-02] [-1.10554777e-02 2.73703009e-03 -1.50666770e-02] [ 2.73703009e-03 1.10554777e-02 -1.50666770e-02] [-2.73703009e-03 -1.10554777e-02 -1.50666770e-02] [-1.10554777e-02 -2.73703009e-03 1.50666770e-02] [ 1.10554777e-02 2.73703009e-03 1.50666770e-02] [-2.73703009e-03 1.10554777e-02 1.50666770e-02] [ 2.73703009e-03 -1.10554777e-02 1.50666770e-02] [-3.88929867e-02 7.01786603e-03 4.33836678e-02] [ 3.88929867e-02 -7.01786603e-03 4.33836678e-02] [-7.01786603e-03 -3.88929867e-02 4.33836678e-02] [ 7.01786603e-03 3.88929867e-02 4.33836678e-02] [ 3.88929867e-02 7.01786603e-03 -4.33836678e-02] [-3.88929867e-02 -7.01786603e-03 -4.33836678e-02] [ 7.01786603e-03 -3.88929867e-02 -4.33836678e-02] [-7.01786603e-03 3.88929867e-02 -4.33836678e-02] [ 3.88929867e-02 -7.01786603e-03 -4.33836678e-02] [-3.88929867e-02 7.01786603e-03 -4.33836678e-02] [ 7.01786603e-03 3.88929867e-02 -4.33836678e-02] [-7.01786603e-03 -3.88929867e-02 -4.33836678e-02] [-3.88929867e-02 -7.01786603e-03 4.33836678e-02] [ 3.88929867e-02 7.01786603e-03 4.33836678e-02] [-7.01786603e-03 3.88929867e-02 4.33836678e-02] [ 7.01786603e-03 -3.88929867e-02 4.33836678e-02] [ 6.84543719e-02 1.72394598e-02 7.48499271e-03] [-6.84543719e-02 -1.72394598e-02 7.48499271e-03] [-1.72394598e-02 6.84543719e-02 7.48499271e-03] [ 1.72394598e-02 -6.84543719e-02 7.48499271e-03] [-6.84543719e-02 1.72394598e-02 -7.48499271e-03] [ 6.84543719e-02 -1.72394598e-02 -7.48499271e-03] [ 1.72394598e-02 6.84543719e-02 -7.48499271e-03] [-1.72394598e-02 -6.84543719e-02 -7.48499271e-03] [-6.84543719e-02 -1.72394598e-02 -7.48499271e-03] [ 6.84543719e-02 1.72394598e-02 -7.48499271e-03] [ 1.72394598e-02 -6.84543719e-02 -7.48499271e-03] [-1.72394598e-02 6.84543719e-02 -7.48499271e-03] [ 6.84543719e-02 -1.72394598e-02 7.48499271e-03] [-6.84543719e-02 1.72394598e-02 7.48499271e-03] [-1.72394598e-02 -6.84543719e-02 7.48499271e-03] [ 1.72394598e-02 6.84543719e-02 7.48499271e-03]] stress = [ 1.53853241e-03 1.53853241e-03 4.17477928e-03 1.31428027e-22 3.50005682e-42 -1.21675603e-55] energy per atom = -4.320413328212333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0