element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 08:29:05 -720.106631 0.804691 BFGS: 1 08:29:05 -720.347482 0.791011 BFGS: 2 08:29:06 -720.700032 0.719144 BFGS: 3 08:29:07 -720.782913 0.709607 BFGS: 4 08:29:08 -720.938509 0.688386 BFGS: 5 08:29:09 -721.044360 0.665494 BFGS: 6 08:29:10 -721.141036 0.651314 BFGS: 7 08:29:11 -721.232484 0.641701 BFGS: 8 08:29:12 -721.319228 0.632264 BFGS: 9 08:29:13 -721.400708 0.622877 BFGS: 10 08:29:14 -721.477180 0.613483 BFGS: 11 08:29:15 -721.549614 0.604070 BFGS: 12 08:29:15 -721.619440 0.601340 BFGS: 13 08:29:16 -721.688282 0.589340 BFGS: 14 08:29:17 -721.754461 0.579761 BFGS: 15 08:29:18 -721.820728 0.570368 BFGS: 16 08:29:18 -721.886991 0.561086 BFGS: 17 08:29:19 -721.953270 0.551882 BFGS: 18 08:29:20 -722.021115 0.543267 BFGS: 19 08:29:21 -722.087228 0.534555 BFGS: 20 08:29:22 -722.153395 0.525671 BFGS: 21 08:29:23 -722.221382 0.523040 BFGS: 22 08:29:23 -722.285589 0.514176 BFGS: 23 08:29:24 -722.350015 0.505726 BFGS: 24 08:29:25 -722.414489 0.497298 BFGS: 25 08:29:27 -722.478882 0.488882 BFGS: 26 08:29:28 -722.543094 0.480474 BFGS: 27 08:29:29 -722.607828 0.480806 BFGS: 28 08:29:31 -722.672560 0.472886 BFGS: 29 08:29:31 -722.736638 0.464931 BFGS: 30 08:29:32 -722.800186 0.456945 BFGS: 31 08:29:34 -722.863221 0.448965 BFGS: 32 08:29:35 -722.925717 0.440987 BFGS: 33 08:29:37 -722.987637 0.433015 BFGS: 34 08:29:38 -723.048944 0.425051 BFGS: 35 08:29:39 -723.109600 0.417095 BFGS: 36 08:29:40 -723.169568 0.409149 BFGS: 37 08:29:41 -723.228813 0.401213 BFGS: 38 08:29:42 -723.287300 0.393258 BFGS: 39 08:29:43 -723.345017 0.385321 BFGS: 40 08:29:44 -723.401931 0.377401 BFGS: 41 08:29:45 -723.458010 0.369497 BFGS: 42 08:29:46 -723.513227 0.361609 BFGS: 43 08:29:47 -723.567558 0.353731 BFGS: 44 08:29:49 -723.620972 0.346549 BFGS: 45 08:29:50 -723.673453 0.339696 BFGS: 46 08:29:51 -723.724981 0.332714 BFGS: 47 08:29:52 -723.775538 0.325622 BFGS: 48 08:29:53 -723.825109 0.318437 BFGS: 49 08:29:54 -723.873677 0.311172 BFGS: 50 08:29:55 -723.922301 0.372422 BFGS: 51 08:29:56 -723.969123 0.368893 BFGS: 52 08:29:57 -724.015052 0.365132 BFGS: 53 08:29:59 -724.060997 0.361062 BFGS: 54 08:30:00 -724.106041 0.357108 BFGS: 55 08:30:01 -724.150213 0.352845 BFGS: 56 08:30:02 -724.193510 0.348297 BFGS: 57 08:30:03 -724.235929 0.343484 BFGS: 58 08:30:04 -724.277463 0.338423 BFGS: 59 08:30:05 -724.318106 0.333132 BFGS: 60 08:30:06 -724.357852 0.327626 BFGS: 61 08:30:07 -724.396694 0.321918 BFGS: 62 08:30:08 -724.434627 0.316023 BFGS: 63 08:30:09 -724.472615 0.309953 BFGS: 64 08:30:10 -724.509311 0.303498 BFGS: 65 08:30:10 -724.545092 0.296904 BFGS: 66 08:30:11 -724.579940 0.290168 BFGS: 67 08:30:12 -724.613834 0.282520 BFGS: 68 08:30:13 -724.646775 0.274858 BFGS: 69 08:30:14 -724.678755 0.267099 BFGS: 70 08:30:15 -724.709768 0.259215 BFGS: 71 08:30:16 -724.739810 0.251204 BFGS: 72 08:30:18 -724.768873 0.243070 BFGS: 73 08:30:19 -724.796946 0.234822 BFGS: 74 08:30:20 -724.824029 0.226469 BFGS: 75 08:30:21 -724.850117 0.218022 BFGS: 76 08:30:22 -724.875208 0.214087 BFGS: 77 08:30:23 -724.899298 0.222316 BFGS: 78 08:30:24 -724.922387 0.230624 BFGS: 79 08:30:25 -724.944475 0.238985 BFGS: 80 08:30:27 -724.965560 0.247374 BFGS: 81 08:30:28 -724.985647 0.255759 BFGS: 82 08:30:29 -725.004737 0.264108 BFGS: 83 08:30:31 -725.022837 0.272386 BFGS: 84 08:30:33 -725.039952 0.280322 BFGS: 85 08:30:34 -725.056093 0.287862 BFGS: 86 08:30:37 -725.071287 0.295284 BFGS: 87 08:30:38 -725.085552 0.302471 BFGS: 88 08:30:39 -725.098907 0.309350 BFGS: 89 08:30:41 -725.111381 0.315850 BFGS: 90 08:30:41 -725.123006 0.321896 BFGS: 91 08:30:42 -725.134986 0.327409 BFGS: 92 08:30:44 -725.145775 0.333851 BFGS: 93 08:30:46 -725.155874 0.339238 BFGS: 94 08:30:47 -725.165363 0.343692 BFGS: 95 08:30:49 -725.174333 0.347237 BFGS: 96 08:30:50 -725.182886 0.349851 BFGS: 97 08:30:52 -725.191142 0.351479 BFGS: 98 08:31:01 -725.199252 0.352022 BFGS: 99 08:31:07 -725.207413 0.351310 BFGS: 100 08:31:19 -725.216155 0.349056 BFGS: 101 08:32:06 -725.226339 0.345884 BFGS: 102 08:32:46 -725.233638 0.339800 BFGS: 103 08:33:15 -725.242170 0.332073 BFGS: 104 08:33:28 -725.251446 0.323833 BFGS: 105 08:33:41 -725.261966 0.313136 BFGS: 106 08:33:51 -725.275129 0.296151 BFGS: 107 08:34:10 -725.292858 0.293883 BFGS: 108 08:34:37 -725.317089 0.281837 BFGS: 109 08:35:09 -725.336175 0.259537 BFGS: 110 08:35:25 -725.356116 0.234419 BFGS: 111 08:35:53 -725.379181 0.263763 BFGS: 112 08:36:04 -725.404672 0.223767 BFGS: 113 08:36:05 -725.440183 0.213388 BFGS: 114 08:36:15 -725.490516 0.271608 BFGS: 115 08:36:30 -725.518445 0.311327 BFGS: 116 08:36:39 -725.544950 0.344168 BFGS: 117 08:37:02 -725.572694 0.375064 BFGS: 118 08:37:09 -725.602130 0.405854 BFGS: 119 08:37:13 -725.632702 0.437238 BFGS: 120 08:37:24 -725.662690 0.469322 BFGS: 121 08:37:53 -725.688487 0.497084 BFGS: 122 08:38:10 -725.705753 0.496771 BFGS: 123 08:38:35 -725.734849 0.476550 BFGS: 124 08:38:43 -725.759527 0.450267 BFGS: 125 08:38:52 -725.788878 0.424696 BFGS: 126 08:39:18 -725.811447 0.417911 BFGS: 127 08:39:30 -725.832005 0.418760 BFGS: 128 08:39:41 -725.851935 0.422191 BFGS: 129 08:39:54 -725.871691 0.426138 BFGS: 130 08:40:04 -725.891499 0.429718 BFGS: 131 08:40:09 -725.911450 0.432546 BFGS: 132 08:40:24 -725.931591 0.434466 BFGS: 133 08:40:34 -725.951951 0.435426 BFGS: 134 08:40:40 -725.972559 0.435414 BFGS: 135 08:41:06 -725.993449 0.434432 BFGS: 136 08:41:12 -726.014661 0.432478 BFGS: 137 08:41:18 -726.036240 0.429544 BFGS: 138 08:41:23 -726.058232 0.425606 BFGS: 139 08:41:31 -726.080684 0.420634 BFGS: 140 08:41:53 -726.103644 0.414584 BFGS: 141 08:41:55 -726.127157 0.407401 BFGS: 142 08:41:56 -726.151268 0.399020 BFGS: 143 08:42:02 -726.176018 0.403062 BFGS: 144 08:42:10 -726.201449 0.410298 BFGS: 145 08:42:25 -726.227597 0.417535 BFGS: 146 08:42:28 -726.254496 0.424649 BFGS: 147 08:42:28 -726.282174 0.431496 BFGS: 148 08:42:29 -726.310653 0.437911 BFGS: 149 08:42:34 -726.339945 0.443694 BFGS: 150 08:42:41 -726.370052 0.448611 BFGS: 151 08:42:56 -726.400964 0.452374 BFGS: 152 08:43:04 -726.432649 0.454637 BFGS: 153 08:43:09 -726.464423 0.454966 BFGS: 154 08:43:11 -726.495408 0.453008 BFGS: 155 08:43:15 -726.525675 0.448471 BFGS: 156 08:43:15 -726.555301 0.441079 BFGS: 157 08:43:21 -726.584377 0.442419 BFGS: 158 08:43:24 -726.613041 0.455177 BFGS: 159 08:43:29 -726.641528 0.467508 BFGS: 160 08:43:43 -726.670350 0.479003 BFGS: 161 08:43:48 -726.700772 0.488289 BFGS: 162 08:43:57 -726.722081 0.483821 BFGS: 163 08:44:14 -726.748900 0.462691 BFGS: 164 08:44:18 -726.767198 0.435316 BFGS: 165 08:44:45 -726.781219 0.410930 BFGS: 166 08:45:01 -726.795241 0.391211 BFGS: 167 08:45:10 -726.807940 0.402220 BFGS: 168 08:45:13 -726.820447 0.411964 BFGS: 169 08:45:19 -726.828565 0.411205 BFGS: 170 08:45:25 -726.838361 0.402393 BFGS: 171 08:45:29 -726.849955 0.415460 BFGS: 172 08:45:30 -726.862636 0.435691 BFGS: 173 08:45:38 -726.874165 0.449038 BFGS: 174 08:45:40 -726.888643 0.456795 BFGS: 175 08:46:00 -726.904991 0.455541 BFGS: 176 08:46:11 -726.927005 0.444833 BFGS: 177 08:46:23 -726.947075 0.431232 BFGS: 178 08:46:26 -726.963391 0.419610 BFGS: 179 08:46:27 -726.978636 0.408508 BFGS: 180 08:46:28 -726.993519 0.397253 BFGS: 181 08:46:28 -727.008300 0.385657 BFGS: 182 08:46:29 -727.023070 0.373801 BFGS: 183 08:46:30 -727.037852 0.361889 BFGS: 184 08:46:31 -727.052650 0.350150 BFGS: 185 08:46:32 -727.067491 0.338783 BFGS: 186 08:46:33 -727.082438 0.327922 BFGS: 187 08:46:34 -727.097599 0.317620 BFGS: 188 08:46:36 -727.113121 0.307848 BFGS: 189 08:46:44 -727.129176 0.298500 BFGS: 190 08:46:47 -727.145948 0.289405 BFGS: 191 08:46:51 -727.163616 0.280345 BFGS: 192 08:46:52 -727.182346 0.271063 BFGS: 193 08:46:54 -727.202289 0.261270 BFGS: 194 08:46:55 -727.223574 0.250648 BFGS: 195 08:46:56 -727.246309 0.238832 BFGS: 196 08:47:13 -727.270571 0.225387 BFGS: 197 08:47:17 -727.296386 0.209758 BFGS: 198 08:47:19 -727.323692 0.200216 BFGS: 199 08:47:20 -727.352243 0.185054 BFGS: 200 08:47:21 -727.381337 0.161180 BFGS: 201 08:47:23 -727.406621 0.135727 BFGS: 202 08:47:25 -727.419687 0.114685 BFGS: 203 08:47:27 -727.439052 0.117751 BFGS: 204 08:47:28 -727.448710 0.113885 BFGS: 205 08:47:29 -727.459360 0.090639 BFGS: 206 08:47:32 -727.469347 0.086152 BFGS: 207 08:47:34 -727.479018 0.088952 BFGS: 208 08:47:43 -727.486388 0.085750 BFGS: 209 08:47:53 -727.491029 0.090161 BFGS: 210 08:47:54 -727.495135 0.077558 BFGS: 211 08:47:57 -727.498220 0.059940 BFGS: 212 08:47:59 -727.500879 0.062984 BFGS: 213 08:48:03 -727.503140 0.065453 BFGS: 214 08:48:03 -727.505091 0.066140 BFGS: 215 08:48:05 -727.506541 0.065153 BFGS: 216 08:48:09 -727.507603 0.063617 BFGS: 217 08:48:15 -727.508616 0.062312 BFGS: 218 08:48:18 -727.509809 0.061593 BFGS: 219 08:48:24 -727.511102 0.061856 BFGS: 220 08:48:32 -727.512364 0.062929 BFGS: 221 08:48:33 -727.513610 0.064204 BFGS: 222 08:48:35 -727.514957 0.065120 BFGS: 223 08:48:39 -727.516416 0.065197 BFGS: 224 08:48:41 -727.517899 0.064286 BFGS: 225 08:48:55 -727.519425 0.065313 BFGS: 226 08:49:20 -727.521189 0.065672 BFGS: 227 08:49:40 -727.523359 0.062966 BFGS: 228 08:49:46 -727.525917 0.059803 BFGS: 229 08:49:51 -727.528828 0.063618 BFGS: 230 08:50:03 -727.531920 0.072809 BFGS: 231 08:50:06 -727.534933 0.078173 BFGS: 232 08:50:12 -727.537740 0.080231 BFGS: 233 08:50:19 -727.540255 0.079764 BFGS: 234 08:50:25 -727.542475 0.077581 BFGS: 235 08:50:57 -727.544484 0.074522 BFGS: 236 08:51:03 -727.546438 0.071515 BFGS: 237 08:51:05 -727.548492 0.069641 BFGS: 238 08:51:06 -727.550605 0.070347 BFGS: 239 08:51:07 -727.552289 0.073584 BFGS: 240 08:51:08 -727.553729 0.077303 BFGS: 241 08:51:09 -727.554834 0.078146 BFGS: 242 08:51:10 -727.555808 0.074677 BFGS: 243 08:51:11 -727.556523 0.067484 BFGS: 244 08:51:13 -727.557018 0.059319 BFGS: 245 08:51:19 -727.557419 0.053357 BFGS: 246 08:51:32 -727.557839 0.051964 BFGS: 247 08:51:33 -727.558257 0.050283 BFGS: 248 08:51:58 -727.558592 0.048225 BFGS: 249 08:52:04 -727.558821 0.045944 BFGS: 250 08:52:06 -727.558997 0.049208 BFGS: 251 08:52:07 -727.559171 0.051535 BFGS: 252 08:52:08 -727.559362 0.052065 BFGS: 253 08:52:09 -727.559575 0.050310 BFGS: 254 08:52:10 -727.559804 0.046497 BFGS: 255 08:52:13 -727.560021 0.041902 BFGS: 256 08:52:33 -727.560190 0.038516 BFGS: 257 08:52:36 -727.560311 0.037296 BFGS: 258 08:52:40 -727.560410 0.037579 BFGS: 259 08:52:41 -727.560514 0.038447 BFGS: 260 08:52:41 -727.560635 0.039098 BFGS: 261 08:52:42 -727.560770 0.038837 BFGS: 262 08:52:43 -727.560901 0.037580 BFGS: 263 08:52:45 -727.560999 0.036039 BFGS: 264 08:52:46 -727.561061 0.034818 BFGS: 265 08:52:55 -727.561106 0.033842 BFGS: 266 08:52:56 -727.561156 0.032713 BFGS: 267 08:53:05 -727.561229 0.030986 BFGS: 268 08:53:08 -727.561341 0.028321 BFGS: 269 08:53:09 -727.561490 0.026747 BFGS: 270 08:53:18 -727.561651 0.023230 BFGS: 271 08:53:19 -727.561787 0.020501 BFGS: 272 08:53:21 -727.561888 0.020819 BFGS: 273 08:53:22 -727.561964 0.022091 BFGS: 274 08:53:22 -727.562028 0.023494 BFGS: 275 08:53:24 -727.562088 0.024458 BFGS: 276 08:53:25 -727.562154 0.024722 BFGS: 277 08:53:26 -727.562231 0.024266 BFGS: 278 08:53:27 -727.562317 0.023467 BFGS: 279 08:53:30 -727.562401 0.022904 BFGS: 280 08:53:44 -727.562480 0.022603 BFGS: 281 08:53:49 -727.562552 0.022224 BFGS: 282 08:54:09 -727.562619 0.021764 BFGS: 283 08:54:24 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9841 12:28:24 -727.564143 0.016168 BFGS: 9842 12:28:25 -727.564143 0.016168 BFGS: 9843 12:28:26 -727.564143 0.016168 BFGS: 9844 12:28:27 -727.564143 0.016168 BFGS: 9845 12:28:27 -727.564143 0.016168 BFGS: 9846 12:28:31 -727.564143 0.016168 BFGS: 9847 12:28:32 -727.564143 0.016168 BFGS: 9848 12:28:32 -727.564143 0.016168 BFGS: 9849 12:28:33 -727.564143 0.016168 BFGS: 9850 12:28:34 -727.564143 0.016168 BFGS: 9851 12:28:34 -727.564143 0.016168 BFGS: 9852 12:28:35 -727.564143 0.016168 BFGS: 9853 12:28:36 -727.564143 0.016168 BFGS: 9854 12:28:36 -727.564143 0.016168 BFGS: 9855 12:28:37 -727.564143 0.016168 BFGS: 9856 12:28:37 -727.564143 0.016168 BFGS: 9857 12:28:38 -727.564143 0.016168 BFGS: 9858 12:28:38 -727.564143 0.016168 BFGS: 9859 12:28:38 -727.564143 0.016168 BFGS: 9860 12:28:39 -727.564143 0.016168 BFGS: 9861 12:28:40 -727.564143 0.016168 BFGS: 9862 12:28:42 -727.564143 0.016168 BFGS: 9863 12:28:42 -727.564143 0.016168 BFGS: 9864 12:28:43 -727.564143 0.016168 BFGS: 9865 12:28:44 -727.564143 0.016168 BFGS: 9866 12:28:45 -727.564143 0.016168 BFGS: 9867 12:28:46 -727.564143 0.016168 BFGS: 9868 12:28:46 -727.564143 0.016168 BFGS: 9869 12:28:47 -727.564143 0.016168 BFGS: 9870 12:28:49 -727.564143 0.016168 BFGS: 9871 12:28:49 -727.564143 0.016168 BFGS: 9872 12:28:50 -727.564143 0.016168 BFGS: 9873 12:28:51 -727.564143 0.016168 BFGS: 9874 12:28:51 -727.564143 0.016168 BFGS: 9875 12:28:52 -727.564143 0.016168 BFGS: 9876 12:28:52 -727.564143 0.016168 BFGS: 9877 12:28:53 -727.564143 0.016168 BFGS: 9878 12:28:53 -727.564143 0.016168 BFGS: 9879 12:28:53 -727.564143 0.016168 BFGS: 9880 12:28:54 -727.564143 0.016168 BFGS: 9881 12:28:54 -727.564143 0.016168 BFGS: 9882 12:28:54 -727.564143 0.016168 BFGS: 9883 12:28:54 -727.564143 0.016168 BFGS: 9884 12:28:55 -727.564143 0.016168 BFGS: 9885 12:28:55 -727.564143 0.016168 BFGS: 9886 12:28:55 -727.564143 0.016168 BFGS: 9887 12:28:56 -727.564143 0.016168 BFGS: 9888 12:28:56 -727.564143 0.016168 BFGS: 9889 12:28:57 -727.564143 0.016168 BFGS: 9890 12:28:57 -727.564143 0.016168 BFGS: 9891 12:28:58 -727.564143 0.016168 BFGS: 9892 12:28:58 -727.564143 0.016168 BFGS: 9893 12:28:59 -727.564143 0.016168 BFGS: 9894 12:29:00 -727.564143 0.016168 BFGS: 9895 12:29:01 -727.564143 0.016168 BFGS: 9896 12:29:01 -727.564143 0.016168 BFGS: 9897 12:29:01 -727.564143 0.016168 BFGS: 9898 12:29:02 -727.564143 0.016168 BFGS: 9899 12:29:03 -727.564143 0.016168 BFGS: 9900 12:29:04 -727.564143 0.016168 BFGS: 9901 12:29:05 -727.564143 0.016168 BFGS: 9902 12:29:06 -727.564143 0.016168 BFGS: 9903 12:29:06 -727.564143 0.016168 BFGS: 9904 12:29:07 -727.564143 0.016168 BFGS: 9905 12:29:07 -727.564143 0.016168 BFGS: 9906 12:29:08 -727.564143 0.016168 BFGS: 9907 12:29:09 -727.564143 0.016168 BFGS: 9908 12:29:10 -727.564143 0.016168 BFGS: 9909 12:29:10 -727.564143 0.016168 BFGS: 9910 12:29:11 -727.564143 0.016168 BFGS: 9911 12:29:11 -727.564143 0.016168 BFGS: 9912 12:29:11 -727.564143 0.016168 BFGS: 9913 12:29:11 -727.564143 0.016168 BFGS: 9914 12:29:12 -727.564143 0.016168 BFGS: 9915 12:29:13 -727.564143 0.016168 BFGS: 9916 12:29:14 -727.564143 0.016168 BFGS: 9917 12:29:15 -727.564143 0.016168 BFGS: 9918 12:29:16 -727.564143 0.016168 BFGS: 9919 12:29:16 -727.564143 0.016168 BFGS: 9920 12:29:17 -727.564143 0.016168 BFGS: 9921 12:29:18 -727.564143 0.016168 BFGS: 9922 12:29:21 -727.564143 0.016168 BFGS: 9923 12:29:23 -727.564143 0.016168 BFGS: 9924 12:29:24 -727.564143 0.016168 BFGS: 9925 12:29:24 -727.564143 0.016168 BFGS: 9926 12:29:26 -727.564143 0.016168 BFGS: 9927 12:29:26 -727.564143 0.016168 BFGS: 9928 12:29:27 -727.564143 0.016168 BFGS: 9929 12:29:28 -727.564143 0.016168 BFGS: 9930 12:29:29 -727.564143 0.016168 BFGS: 9931 12:29:30 -727.564143 0.016168 BFGS: 9932 12:29:31 -727.564143 0.016168 BFGS: 9933 12:29:32 -727.564143 0.016168 BFGS: 9934 12:29:34 -727.564143 0.016168 BFGS: 9935 12:29:34 -727.564143 0.016168 BFGS: 9936 12:29:35 -727.564143 0.016168 BFGS: 9937 12:29:36 -727.564143 0.016168 BFGS: 9938 12:29:36 -727.564143 0.016168 BFGS: 9939 12:29:36 -727.564143 0.016168 BFGS: 9940 12:29:37 -727.564143 0.016168 BFGS: 9941 12:29:37 -727.564143 0.016168 BFGS: 9942 12:29:37 -727.564143 0.016168 BFGS: 9943 12:29:38 -727.564143 0.016168 BFGS: 9944 12:29:38 -727.564143 0.016168 BFGS: 9945 12:29:39 -727.564143 0.016168 BFGS: 9946 12:29:39 -727.564143 0.016168 BFGS: 9947 12:29:41 -727.564143 0.016168 BFGS: 9948 12:29:42 -727.564143 0.016168 BFGS: 9949 12:29:42 -727.564143 0.016168 BFGS: 9950 12:29:43 -727.564143 0.016168 BFGS: 9951 12:29:44 -727.564143 0.016168 BFGS: 9952 12:29:45 -727.564143 0.016168 BFGS: 9953 12:29:46 -727.564143 0.016168 BFGS: 9954 12:29:46 -727.564143 0.016168 BFGS: 9955 12:29:47 -727.564143 0.016168 BFGS: 9956 12:29:48 -727.564143 0.016168 BFGS: 9957 12:29:49 -727.564143 0.016168 BFGS: 9958 12:29:49 -727.564143 0.016168 BFGS: 9959 12:29:50 -727.564143 0.016168 BFGS: 9960 12:29:50 -727.564143 0.016168 BFGS: 9961 12:29:51 -727.564143 0.016168 BFGS: 9962 12:29:52 -727.564143 0.016168 BFGS: 9963 12:29:53 -727.564143 0.016168 BFGS: 9964 12:29:53 -727.564143 0.016168 BFGS: 9965 12:29:53 -727.564143 0.016168 BFGS: 9966 12:29:53 -727.564143 0.016168 BFGS: 9967 12:29:53 -727.564143 0.016168 BFGS: 9968 12:29:53 -727.564143 0.016168 BFGS: 9969 12:29:53 -727.564143 0.016168 BFGS: 9970 12:29:53 -727.564143 0.016168 BFGS: 9971 12:29:54 -727.564143 0.016168 BFGS: 9972 12:29:54 -727.564143 0.016168 BFGS: 9973 12:29:54 -727.564143 0.016168 BFGS: 9974 12:29:54 -727.564143 0.016168 BFGS: 9975 12:29:54 -727.564143 0.016168 BFGS: 9976 12:29:54 -727.564143 0.016168 BFGS: 9977 12:29:54 -727.564143 0.016168 BFGS: 9978 12:29:54 -727.564143 0.016168 BFGS: 9979 12:29:54 -727.564143 0.016168 BFGS: 9980 12:29:55 -727.564143 0.016168 BFGS: 9981 12:29:55 -727.564143 0.016168 BFGS: 9982 12:29:56 -727.564143 0.016168 BFGS: 9983 12:29:57 -727.564143 0.016168 BFGS: 9984 12:29:58 -727.564143 0.016168 BFGS: 9985 12:29:58 -727.564143 0.016168 BFGS: 9986 12:29:59 -727.564143 0.016168 BFGS: 9987 12:29:59 -727.564143 0.016168 BFGS: 9988 12:30:00 -727.564143 0.016168 BFGS: 9989 12:30:01 -727.564143 0.016168 BFGS: 9990 12:30:01 -727.564143 0.016168 BFGS: 9991 12:30:02 -727.564143 0.016168 BFGS: 9992 12:30:02 -727.564143 0.016168 BFGS: 9993 12:30:03 -727.564143 0.016168 BFGS: 9994 12:30:03 -727.564143 0.016168 BFGS: 9995 12:30:06 -727.564143 0.016168 BFGS: 9996 12:30:10 -727.564143 0.016168 BFGS: 9997 12:30:11 -727.564143 0.016168 BFGS: 9998 12:30:11 -727.564143 0.016168 BFGS: 9999 12:30:12 -727.564143 0.016168 BFGS: 10000 12:30:13 -727.564143 0.016168 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.015220045343081431 eV/Angstrom Maximum stress component: 0.0006318968651087818 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', '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 = [[1.00000000e+00 5.00406379e-01 2.50000000e-01] [5.00000000e-01 4.06379110e-04 2.50000000e-01] [1.08087092e-14 4.99593621e-01 7.50000000e-01] [5.00000000e-01 9.99593621e-01 7.50000000e-01] [3.16321515e-01 9.54923819e-01 6.24387767e-01] [6.83678485e-01 9.54923819e-01 8.75612233e-01] [8.16321515e-01 4.54923819e-01 6.24387767e-01] [1.83678485e-01 4.54923819e-01 8.75612233e-01] [6.83678485e-01 4.50761811e-02 3.75612233e-01] [3.16321515e-01 4.50761811e-02 1.24387767e-01] [1.83678485e-01 5.45076181e-01 3.75612233e-01] [8.16321515e-01 5.45076181e-01 1.24387767e-01] [1.47051891e-01 7.09422916e-02 7.95747712e-01] [8.52948109e-01 7.09422916e-02 7.04252288e-01] [6.47051891e-01 5.70942292e-01 7.95747712e-01] [3.52948109e-01 5.70942292e-01 7.04252288e-01] [8.52948109e-01 9.29057708e-01 2.04252288e-01] [1.47051891e-01 9.29057708e-01 2.95747712e-01] [3.52948109e-01 4.29057708e-01 2.04252288e-01] [6.47051891e-01 4.29057708e-01 2.95747712e-01] [1.48457662e-01 9.37139508e-01 6.68621744e-01] [8.51542338e-01 9.37139508e-01 8.31378256e-01] [6.48457662e-01 4.37139508e-01 6.68621744e-01] [3.51542338e-01 4.37139508e-01 8.31378256e-01] [8.51542338e-01 6.28604917e-02 3.31378256e-01] [1.48457662e-01 6.28604917e-02 1.68621744e-01] [3.51542338e-01 5.62860492e-01 3.31378256e-01] [6.48457662e-01 5.62860492e-01 1.68621744e-01] [9.14472057e-02 9.57563422e-01 4.89804433e-01] [9.08552794e-01 9.57563422e-01 1.01955667e-02] [5.91447206e-01 4.57563422e-01 4.89804433e-01] [4.08552794e-01 4.57563422e-01 1.01955667e-02] [9.08552794e-01 4.24365781e-02 5.10195567e-01] [9.14472057e-02 4.24365781e-02 9.89804433e-01] [4.08552794e-01 5.42436578e-01 5.10195567e-01] [5.91447206e-01 5.42436578e-01 9.89804433e-01] [6.08841181e-01 3.18546534e-01 7.96688893e-01] [3.91158819e-01 3.18546534e-01 7.03311107e-01] [1.08841181e-01 8.18546534e-01 7.96688893e-01] [8.91158819e-01 8.18546534e-01 7.03311107e-01] [3.91158819e-01 6.81453466e-01 2.03311107e-01] [6.08841181e-01 6.81453466e-01 2.96688893e-01] [8.91158819e-01 1.81453466e-01 2.03311107e-01] [1.08841181e-01 1.81453466e-01 2.96688893e-01] [5.40166697e-01 2.48433636e-01 6.80614095e-01] [4.59833303e-01 2.48433636e-01 8.19385905e-01] [4.01666967e-02 7.48433636e-01 6.80614095e-01] [9.59833303e-01 7.48433636e-01 8.19385905e-01] [4.59833303e-01 7.51566364e-01 3.19385905e-01] [5.40166697e-01 7.51566364e-01 1.80614095e-01] [9.59833303e-01 2.51566364e-01 3.19385905e-01] [4.01666967e-02 2.51566364e-01 1.80614095e-01] [7.70803792e-01 1.33732209e-01 6.41956396e-01] [2.29196208e-01 1.33732209e-01 8.58043604e-01] [2.70803792e-01 6.33732209e-01 6.41956396e-01] [7.29196208e-01 6.33732209e-01 8.58043604e-01] [2.29196208e-01 8.66267791e-01 3.58043604e-01] [7.70803792e-01 8.66267791e-01 1.41956396e-01] [7.29196208e-01 3.66267791e-01 3.58043604e-01] [2.70803792e-01 3.66267791e-01 1.41956396e-01] [2.59734895e-01 7.74397185e-01 7.44566624e-01] [7.40265105e-01 7.74397185e-01 7.55433376e-01] [7.59734895e-01 2.74397185e-01 7.44566624e-01] [2.40265105e-01 2.74397185e-01 7.55433376e-01] [7.40265105e-01 2.25602815e-01 2.55433376e-01] [2.59734895e-01 2.25602815e-01 2.44566624e-01] [2.40265105e-01 7.25602815e-01 2.55433376e-01] [7.59734895e-01 7.25602815e-01 2.44566624e-01] [6.79925516e-01 2.25068853e-01 8.58879757e-01] [3.20074484e-01 2.25068853e-01 6.41120243e-01] [1.79925516e-01 7.25068853e-01 8.58879757e-01] [8.20074484e-01 7.25068853e-01 6.41120243e-01] [3.20074484e-01 7.74931147e-01 1.41120243e-01] [6.79925516e-01 7.74931147e-01 3.58879757e-01] [8.20074484e-01 2.74931147e-01 1.41120243e-01] [1.79925516e-01 2.74931147e-01 3.58879757e-01] [6.91525533e-01 8.71344247e-02 7.52290797e-01] [3.08474467e-01 8.71344247e-02 7.47709203e-01] [1.91525533e-01 5.87134425e-01 7.52290797e-01] [8.08474467e-01 5.87134425e-01 7.47709203e-01] [3.08474467e-01 9.12865575e-01 2.47709203e-01] [6.91525533e-01 9.12865575e-01 2.52290797e-01] [8.08474467e-01 4.12865575e-01 2.47709203e-01] [1.91525533e-01 4.12865575e-01 2.52290797e-01] [5.52899948e-01 9.72681421e-02 6.05208966e-01] [4.47100052e-01 9.72681421e-02 8.94791034e-01] [5.28999479e-02 5.97268142e-01 6.05208966e-01] [9.47100052e-01 5.97268142e-01 8.94791034e-01] [4.47100052e-01 9.02731858e-01 3.94791034e-01] [5.52899948e-01 9.02731858e-01 1.05208966e-01] [9.47100052e-01 4.02731858e-01 3.94791034e-01] [5.28999479e-02 4.02731858e-01 1.05208966e-01] [2.34637144e-01 8.84892513e-01 5.92840159e-01] [7.65362856e-01 8.84892513e-01 9.07159841e-01] [7.34637144e-01 3.84892513e-01 5.92840159e-01] [2.65362856e-01 3.84892513e-01 9.07159841e-01] [7.65362856e-01 1.15107487e-01 4.07159841e-01] [2.34637144e-01 1.15107487e-01 9.28401594e-02] [2.65362856e-01 6.15107487e-01 4.07159841e-01] [7.34637144e-01 6.15107487e-01 9.28401594e-02] [5.39752147e-01 7.56697581e-01 8.08039740e-01] [4.60247853e-01 7.56697581e-01 6.91960260e-01] [3.97521471e-02 2.56697581e-01 8.08039740e-01] [9.60247853e-01 2.56697581e-01 6.91960260e-01] [4.60247853e-01 2.43302419e-01 1.91960260e-01] [5.39752147e-01 2.43302419e-01 3.08039740e-01] [9.60247853e-01 7.43302419e-01 1.91960260e-01] [3.97521471e-02 7.43302419e-01 3.08039740e-01] [4.75004938e-01 6.58677216e-01 5.04182337e-01] [5.24995062e-01 6.58677216e-01 9.95817663e-01] [9.75004938e-01 1.58677216e-01 5.04182337e-01] [2.49950618e-02 1.58677216e-01 9.95817663e-01] [5.24995062e-01 3.41322784e-01 4.95817663e-01] [4.75004938e-01 3.41322784e-01 4.18233653e-03] [2.49950618e-02 8.41322784e-01 4.95817663e-01] [9.75004938e-01 8.41322784e-01 4.18233653e-03] [6.06340185e-01 6.83935578e-01 6.71853868e-01] [3.93659815e-01 6.83935578e-01 8.28146132e-01] [1.06340185e-01 1.83935578e-01 6.71853868e-01] [8.93659815e-01 1.83935578e-01 8.28146132e-01] [3.93659815e-01 3.16064422e-01 3.28146132e-01] [6.06340185e-01 3.16064422e-01 1.71853868e-01] [8.93659815e-01 8.16064422e-01 3.28146132e-01] [1.06340185e-01 8.16064422e-01 1.71853868e-01] [5.66763247e-01 6.13789747e-01 4.89696984e-01] [4.33236753e-01 6.13789747e-01 1.03030162e-02] [6.67632470e-02 1.13789747e-01 4.89696984e-01] [9.33236753e-01 1.13789747e-01 1.03030162e-02] [4.33236753e-01 3.86210253e-01 5.10303016e-01] [5.66763247e-01 3.86210253e-01 9.89696984e-01] [9.33236753e-01 8.86210253e-01 5.10303016e-01] [6.67632470e-02 8.86210253e-01 9.89696984e-01] [4.40701151e-01 9.05585184e-01 6.33965310e-01] [5.59298849e-01 9.05585184e-01 8.66034690e-01] [9.40701151e-01 4.05585184e-01 6.33965310e-01] [5.92988492e-02 4.05585184e-01 8.66034690e-01] [5.59298849e-01 9.44148157e-02 3.66034690e-01] [4.40701151e-01 9.44148157e-02 1.33965310e-01] [5.92988492e-02 5.94414816e-01 3.66034690e-01] [9.40701151e-01 5.94414816e-01 1.33965310e-01] [6.74942831e-01 7.78491582e-01 5.98758942e-01] [3.25057169e-01 7.78491582e-01 9.01241058e-01] [1.74942831e-01 2.78491582e-01 5.98758942e-01] [8.25057169e-01 2.78491582e-01 9.01241058e-01] [3.25057169e-01 2.21508418e-01 4.01241058e-01] [6.74942831e-01 2.21508418e-01 9.87589420e-02] [8.25057169e-01 7.21508418e-01 4.01241058e-01] [1.74942831e-01 7.21508418e-01 9.87589420e-02] [6.33292448e-01 8.94367107e-01 7.12567717e-01] [3.66707552e-01 8.94367107e-01 7.87432283e-01] [1.33292448e-01 3.94367107e-01 7.12567717e-01] [8.66707552e-01 3.94367107e-01 7.87432283e-01] [3.66707552e-01 1.05632893e-01 2.87432283e-01] [6.33292448e-01 1.05632893e-01 2.12567717e-01] [8.66707552e-01 6.05632893e-01 2.87432283e-01] [1.33292448e-01 6.05632893e-01 2.12567717e-01] [6.37077921e-01 3.21518767e-02 5.91211354e-01] [3.62922079e-01 3.21518767e-02 9.08788646e-01] [1.37077921e-01 5.32151877e-01 5.91211354e-01] [8.62922079e-01 5.32151877e-01 9.08788646e-01] [3.62922079e-01 9.67848123e-01 4.08788646e-01] [6.37077921e-01 9.67848123e-01 9.12113540e-02] [8.62922079e-01 4.67848123e-01 4.08788646e-01] [1.37077921e-01 4.67848123e-01 9.12113540e-02]] cellpar = Cell([[24.461712942982242, -6.852735634702211e-19, -0.12243443545444466], [1.4210677357757159e-19, 14.511481749410706, -8.527039190113747e-18], [0.6428844459232336, -5.449651112403751e-18, 9.750589721076894]]) forces = [[ 1.73929697e-23 1.77614836e-03 -1.04367659e-21] [ 1.73932784e-23 1.77614836e-03 -1.04367659e-21] [-1.73931433e-23 -1.77614836e-03 1.04367630e-21] [-1.73932947e-23 -1.77614836e-03 1.04367635e-21] [-5.15743416e-03 -1.52200453e-02 5.11790027e-03] [ 5.15743416e-03 -1.52200453e-02 -5.11790027e-03] [-5.15743416e-03 -1.52200453e-02 5.11790027e-03] [ 5.15743416e-03 -1.52200453e-02 -5.11790027e-03] [ 5.15743416e-03 1.52200453e-02 -5.11790027e-03] [-5.15743416e-03 1.52200453e-02 5.11790027e-03] [ 5.15743416e-03 1.52200453e-02 -5.11790027e-03] [-5.15743416e-03 1.52200453e-02 5.11790027e-03] [ 4.00387253e-03 -2.24088636e-03 -7.19138926e-04] [-4.00387253e-03 -2.24088636e-03 7.19138926e-04] [ 4.00387253e-03 -2.24088636e-03 -7.19138926e-04] [-4.00387253e-03 -2.24088636e-03 7.19138926e-04] [-4.00387253e-03 2.24088636e-03 7.19138926e-04] [ 4.00387253e-03 2.24088636e-03 -7.19138926e-04] [-4.00387253e-03 2.24088636e-03 7.19138926e-04] [ 4.00387253e-03 2.24088636e-03 -7.19138926e-04] [-1.24984814e-03 -1.40025754e-03 -2.64115882e-03] [ 1.24984814e-03 -1.40025754e-03 2.64115882e-03] [-1.24984814e-03 -1.40025754e-03 -2.64115882e-03] [ 1.24984814e-03 -1.40025754e-03 2.64115882e-03] [ 1.24984814e-03 1.40025754e-03 2.64115882e-03] [-1.24984814e-03 1.40025754e-03 -2.64115882e-03] [ 1.24984814e-03 1.40025754e-03 2.64115882e-03] [-1.24984814e-03 1.40025754e-03 -2.64115882e-03] [-5.20323075e-04 2.19928035e-03 -2.16201131e-03] [ 5.20323075e-04 2.19928035e-03 2.16201131e-03] [-5.20323075e-04 2.19928035e-03 -2.16201131e-03] [ 5.20323075e-04 2.19928035e-03 2.16201131e-03] [ 5.20323075e-04 -2.19928035e-03 2.16201131e-03] [-5.20323075e-04 -2.19928035e-03 -2.16201131e-03] [ 5.20323075e-04 -2.19928035e-03 2.16201131e-03] [-5.20323075e-04 -2.19928035e-03 -2.16201131e-03] [ 4.51202809e-04 4.96972682e-04 1.99501538e-04] [-4.51202809e-04 4.96972682e-04 -1.99501538e-04] [ 4.51202809e-04 4.96972682e-04 1.99501538e-04] [-4.51202809e-04 4.96972682e-04 -1.99501538e-04] [-4.51202809e-04 -4.96972682e-04 -1.99501538e-04] [ 4.51202809e-04 -4.96972682e-04 1.99501538e-04] [-4.51202809e-04 -4.96972682e-04 -1.99501538e-04] [ 4.51202809e-04 -4.96972682e-04 1.99501538e-04] [-9.66598996e-05 -7.17221455e-04 2.01660480e-03] [ 9.66598996e-05 -7.17221455e-04 -2.01660480e-03] [-9.66598996e-05 -7.17221455e-04 2.01660480e-03] [ 9.66598996e-05 -7.17221455e-04 -2.01660480e-03] [ 9.66598996e-05 7.17221455e-04 -2.01660480e-03] [-9.66598996e-05 7.17221455e-04 2.01660480e-03] [ 9.66598996e-05 7.17221455e-04 -2.01660480e-03] [-9.66598996e-05 7.17221455e-04 2.01660480e-03] [-3.84404238e-04 -4.52173894e-03 -6.27179321e-03] [ 3.84404238e-04 -4.52173894e-03 6.27179321e-03] [-3.84404238e-04 -4.52173894e-03 -6.27179321e-03] [ 3.84404238e-04 -4.52173894e-03 6.27179321e-03] [ 3.84404238e-04 4.52173894e-03 6.27179321e-03] [-3.84404238e-04 4.52173894e-03 -6.27179321e-03] [ 3.84404238e-04 4.52173894e-03 6.27179321e-03] [-3.84404238e-04 4.52173894e-03 -6.27179321e-03] [ 1.90286668e-03 8.88953407e-03 -5.24652200e-03] [-1.90286668e-03 8.88953407e-03 5.24652200e-03] [ 1.90286668e-03 8.88953407e-03 -5.24652200e-03] [-1.90286668e-03 8.88953407e-03 5.24652200e-03] [-1.90286668e-03 -8.88953407e-03 5.24652200e-03] [ 1.90286668e-03 -8.88953407e-03 -5.24652200e-03] [-1.90286668e-03 -8.88953407e-03 5.24652200e-03] [ 1.90286668e-03 -8.88953407e-03 -5.24652200e-03] [-2.68470990e-03 2.86283142e-03 2.09272753e-03] [ 2.68470990e-03 2.86283142e-03 -2.09272753e-03] [-2.68470990e-03 2.86283142e-03 2.09272753e-03] [ 2.68470990e-03 2.86283142e-03 -2.09272753e-03] [ 2.68470990e-03 -2.86283142e-03 -2.09272753e-03] [-2.68470990e-03 -2.86283142e-03 2.09272753e-03] [ 2.68470990e-03 -2.86283142e-03 -2.09272753e-03] [-2.68470990e-03 -2.86283142e-03 2.09272753e-03] [-8.19884518e-04 2.00305686e-03 -9.15824927e-04] [ 8.19884518e-04 2.00305686e-03 9.15824927e-04] [-8.19884518e-04 2.00305686e-03 -9.15824927e-04] [ 8.19884518e-04 2.00305686e-03 9.15824927e-04] [ 8.19884518e-04 -2.00305686e-03 9.15824927e-04] [-8.19884518e-04 -2.00305686e-03 -9.15824927e-04] [ 8.19884518e-04 -2.00305686e-03 9.15824927e-04] [-8.19884518e-04 -2.00305686e-03 -9.15824927e-04] [ 6.84445199e-04 -2.21087474e-04 2.11275110e-03] [-6.84445199e-04 -2.21087474e-04 -2.11275110e-03] [ 6.84445199e-04 -2.21087474e-04 2.11275110e-03] [-6.84445199e-04 -2.21087474e-04 -2.11275110e-03] [-6.84445199e-04 2.21087474e-04 -2.11275110e-03] [ 6.84445199e-04 2.21087474e-04 2.11275110e-03] [-6.84445199e-04 2.21087474e-04 -2.11275110e-03] [ 6.84445199e-04 2.21087474e-04 2.11275110e-03] [-1.41525714e-03 9.06936100e-04 1.47772213e-03] [ 1.41525714e-03 9.06936100e-04 -1.47772213e-03] [-1.41525714e-03 9.06936100e-04 1.47772213e-03] [ 1.41525714e-03 9.06936100e-04 -1.47772213e-03] [ 1.41525714e-03 -9.06936100e-04 -1.47772213e-03] [-1.41525714e-03 -9.06936100e-04 1.47772213e-03] [ 1.41525714e-03 -9.06936100e-04 -1.47772213e-03] [-1.41525714e-03 -9.06936100e-04 1.47772213e-03] [ 1.49931276e-03 4.77383093e-04 1.20829547e-03] [-1.49931276e-03 4.77383093e-04 -1.20829547e-03] [ 1.49931276e-03 4.77383093e-04 1.20829547e-03] [-1.49931276e-03 4.77383093e-04 -1.20829547e-03] [-1.49931276e-03 -4.77383093e-04 -1.20829547e-03] [ 1.49931276e-03 -4.77383093e-04 1.20829547e-03] [-1.49931276e-03 -4.77383093e-04 -1.20829547e-03] [ 1.49931276e-03 -4.77383093e-04 1.20829547e-03] [-2.86630135e-03 -1.43645922e-03 -7.95453278e-04] [ 2.86630135e-03 -1.43645922e-03 7.95453278e-04] [-2.86630135e-03 -1.43645922e-03 -7.95453278e-04] [ 2.86630135e-03 -1.43645922e-03 7.95453278e-04] [ 2.86630135e-03 1.43645922e-03 7.95453278e-04] [-2.86630135e-03 1.43645922e-03 -7.95453278e-04] [ 2.86630135e-03 1.43645922e-03 7.95453278e-04] [-2.86630135e-03 1.43645922e-03 -7.95453278e-04] [-1.04880263e-03 -7.84777311e-03 -2.23216981e-03] [ 1.04880263e-03 -7.84777311e-03 2.23216981e-03] [-1.04880263e-03 -7.84777311e-03 -2.23216981e-03] [ 1.04880263e-03 -7.84777311e-03 2.23216981e-03] [ 1.04880263e-03 7.84777311e-03 2.23216981e-03] [-1.04880263e-03 7.84777311e-03 -2.23216981e-03] [ 1.04880263e-03 7.84777311e-03 2.23216981e-03] [-1.04880263e-03 7.84777311e-03 -2.23216981e-03] [-1.73172563e-03 1.28232664e-03 -8.67191181e-04] [ 1.73172563e-03 1.28232664e-03 8.67191181e-04] [-1.73172563e-03 1.28232664e-03 -8.67191181e-04] [ 1.73172563e-03 1.28232664e-03 8.67191181e-04] [ 1.73172563e-03 -1.28232664e-03 8.67191181e-04] [-1.73172563e-03 -1.28232664e-03 -8.67191181e-04] [ 1.73172563e-03 -1.28232664e-03 8.67191181e-04] [-1.73172563e-03 -1.28232664e-03 -8.67191181e-04] [-6.22102936e-03 3.46241496e-04 -5.40107858e-03] [ 6.22102936e-03 3.46241496e-04 5.40107858e-03] [-6.22102936e-03 3.46241496e-04 -5.40107858e-03] [ 6.22102936e-03 3.46241496e-04 5.40107858e-03] [ 6.22102936e-03 -3.46241496e-04 5.40107858e-03] [-6.22102936e-03 -3.46241496e-04 -5.40107858e-03] [ 6.22102936e-03 -3.46241496e-04 5.40107858e-03] [-6.22102936e-03 -3.46241496e-04 -5.40107858e-03] [ 5.26408322e-05 -8.42036630e-04 -1.31837353e-03] [-5.26408322e-05 -8.42036630e-04 1.31837353e-03] [ 5.26408322e-05 -8.42036630e-04 -1.31837353e-03] [-5.26408322e-05 -8.42036630e-04 1.31837353e-03] [-5.26408322e-05 8.42036630e-04 1.31837353e-03] [ 5.26408322e-05 8.42036630e-04 -1.31837353e-03] [-5.26408322e-05 8.42036630e-04 1.31837353e-03] [ 5.26408322e-05 8.42036630e-04 -1.31837353e-03] [-2.33726879e-03 5.78305520e-03 1.08038562e-03] [ 2.33726879e-03 5.78305520e-03 -1.08038562e-03] [-2.33726879e-03 5.78305520e-03 1.08038562e-03] [ 2.33726879e-03 5.78305520e-03 -1.08038562e-03] [ 2.33726879e-03 -5.78305520e-03 -1.08038562e-03] [-2.33726879e-03 -5.78305520e-03 1.08038562e-03] [ 2.33726879e-03 -5.78305520e-03 -1.08038562e-03] [-2.33726879e-03 -5.78305520e-03 1.08038562e-03] [ 3.35065572e-04 -3.04803479e-03 -1.01735826e-04] [-3.35065572e-04 -3.04803479e-03 1.01735826e-04] [ 3.35065572e-04 -3.04803479e-03 -1.01735826e-04] [-3.35065572e-04 -3.04803479e-03 1.01735826e-04] [-3.35065572e-04 3.04803479e-03 1.01735826e-04] [ 3.35065572e-04 3.04803479e-03 -1.01735826e-04] [-3.35065572e-04 3.04803479e-03 1.01735826e-04] [ 3.35065572e-04 3.04803479e-03 -1.01735826e-04]] stress = [-2.56290062e-05 2.32771020e-04 2.75769070e-04 6.16092621e-24 -6.31896865e-04 1.05420097e-24] energy per atom = -4.365632012108059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0