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_GW_GaoWeber_2002_SiC__SM_606253546840_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 16:14:23 -269.411456 14.345663 BFGS: 1 16:14:24 -276.724833 13.923674 BFGS: 2 16:14:24 -282.290103 13.545951 BFGS: 3 16:14:25 -291.317265 14.410974 BFGS: 4 16:14:25 -301.779791 14.261905 BFGS: 5 16:14:26 -312.122453 13.506705 BFGS: 6 16:14:26 -321.292050 12.367174 BFGS: 7 16:14:26 -330.076479 11.221433 BFGS: 8 16:14:27 -338.798929 10.069165 BFGS: 9 16:14:27 -347.147327 8.777998 BFGS: 10 16:14:28 -355.205503 8.510192 BFGS: 11 16:14:28 -363.147690 8.257697 BFGS: 12 16:14:28 -371.137989 7.974809 BFGS: 13 16:14:29 -379.036662 8.369742 BFGS: 14 16:14:29 -386.341094 7.714089 BFGS: 15 16:14:30 -393.303126 7.111976 BFGS: 16 16:14:30 -400.163657 6.526644 BFGS: 17 16:14:31 -406.733551 5.787560 BFGS: 18 16:14:31 -413.095987 5.031063 BFGS: 19 16:14:32 -419.050739 4.028791 BFGS: 20 16:14:32 -424.518078 4.282105 BFGS: 21 16:14:32 -429.571767 5.163813 BFGS: 22 16:14:33 -433.825742 2.945317 BFGS: 23 16:14:33 -435.998003 1.773196 BFGS: 24 16:14:34 -437.050578 2.004667 BFGS: 25 16:14:34 -438.904870 4.442000 BFGS: 26 16:14:34 -440.659714 6.363349 BFGS: 27 16:14:35 -442.022121 6.798742 BFGS: 28 16:14:35 -443.337596 4.990124 BFGS: 29 16:14:36 -445.496641 4.260152 BFGS: 30 16:14:36 -448.443413 2.181511 BFGS: 31 16:14:36 -450.327251 1.847033 BFGS: 32 16:14:37 -451.654922 2.267990 BFGS: 33 16:14:37 -452.738547 2.333812 BFGS: 34 16:14:38 -453.919940 1.624610 BFGS: 35 16:14:38 -454.932078 2.614733 BFGS: 36 16:14:39 -455.987960 3.609999 BFGS: 37 16:14:39 -456.850758 4.410087 BFGS: 38 16:14:39 -458.422729 3.830369 BFGS: 39 16:14:40 -460.020862 2.977159 BFGS: 40 16:14:40 -460.801876 3.891470 BFGS: 41 16:14:41 -461.813557 1.297825 BFGS: 42 16:14:41 -462.293876 1.250294 BFGS: 43 16:14:41 -462.870240 1.376583 BFGS: 44 16:14:42 -463.290367 1.484626 BFGS: 45 16:14:42 -463.847297 1.520916 BFGS: 46 16:14:43 -464.437150 1.555889 BFGS: 47 16:14:43 -464.921769 1.552852 BFGS: 48 16:14:44 -465.378258 1.523949 BFGS: 49 16:14:44 -465.831264 1.508814 BFGS: 50 16:14:44 -466.257374 1.472627 BFGS: 51 16:14:45 -466.673480 1.443971 BFGS: 52 16:14:45 -467.068045 1.399599 BFGS: 53 16:14:46 -467.446260 1.358104 BFGS: 54 16:14:46 -467.802955 1.272719 BFGS: 55 16:14:46 -468.131028 1.193494 BFGS: 56 16:14:47 -468.414426 1.275808 BFGS: 57 16:14:47 -468.685644 1.288253 BFGS: 58 16:14:48 -468.929954 1.264243 BFGS: 59 16:14:48 -469.163588 1.210289 BFGS: 60 16:14:49 -469.385707 1.101177 BFGS: 61 16:14:49 -469.609594 0.968877 BFGS: 62 16:14:50 -469.825217 0.882907 BFGS: 63 16:14:50 -470.053682 0.901051 BFGS: 64 16:14:50 -470.277002 0.945416 BFGS: 65 16:14:51 -470.522543 0.930257 BFGS: 66 16:14:51 -470.788391 0.924328 BFGS: 67 16:14:52 -471.066013 0.911298 BFGS: 68 16:14:52 -471.368045 0.890356 BFGS: 69 16:14:52 -471.669403 0.908631 BFGS: 70 16:14:53 -471.998359 0.954716 BFGS: 71 16:14:53 -472.316345 1.007918 BFGS: 72 16:14:54 -472.660895 1.039829 BFGS: 73 16:14:54 -472.995347 1.048539 BFGS: 74 16:14:54 -473.346614 1.066483 BFGS: 75 16:14:55 -473.685143 1.035718 BFGS: 76 16:14:55 -474.037060 1.052630 BFGS: 77 16:14:56 -474.362831 0.973147 BFGS: 78 16:14:56 -474.708115 0.997499 BFGS: 79 16:14:56 -475.014300 0.897956 BFGS: 80 16:14:57 -475.338219 0.877922 BFGS: 81 16:14:57 -475.625193 0.811562 BFGS: 82 16:14:58 -475.925023 0.857854 BFGS: 83 16:14:58 -476.184459 0.751887 BFGS: 84 16:14:59 -476.459003 0.819897 BFGS: 85 16:14:59 -476.690635 0.700496 BFGS: 86 16:14:59 -476.936407 0.738500 BFGS: 87 16:15:00 -477.124001 0.597483 BFGS: 88 16:15:00 -477.309302 0.821229 BFGS: 89 16:15:01 -477.471887 0.891580 BFGS: 90 16:15:01 -477.650858 0.763771 BFGS: 91 16:15:01 -477.827102 0.619860 BFGS: 92 16:15:02 -477.999169 0.611716 BFGS: 93 16:15:02 -478.177834 0.614608 BFGS: 94 16:15:03 -478.346087 0.753163 BFGS: 95 16:15:03 -478.554416 0.633743 BFGS: 96 16:15:03 -478.749148 0.638552 BFGS: 97 16:15:04 -478.988404 0.633506 BFGS: 98 16:15:04 -479.204317 0.597709 BFGS: 99 16:15:04 -479.457622 0.660767 BFGS: 100 16:15:05 -479.705794 0.672471 BFGS: 101 16:15:05 -479.987558 0.711578 BFGS: 102 16:15:06 -480.232153 0.794135 BFGS: 103 16:15:06 -480.463489 0.821069 BFGS: 104 16:15:07 -480.656711 0.729697 BFGS: 105 16:15:07 -480.857252 0.727552 BFGS: 106 16:15:07 -481.046476 0.840775 BFGS: 107 16:15:08 -481.273104 0.980690 BFGS: 108 16:15:08 -481.431608 1.088105 BFGS: 109 16:15:08 -481.663859 1.693189 BFGS: 110 16:15:09 -481.875889 0.729166 BFGS: 111 16:15:09 -482.002851 0.676412 BFGS: 112 16:15:10 -482.141090 0.531461 BFGS: 113 16:15:10 -482.273132 0.602896 BFGS: 114 16:15:11 -482.406859 0.678688 BFGS: 115 16:15:11 -482.532055 0.696944 BFGS: 116 16:15:11 -482.655919 0.690648 BFGS: 117 16:15:12 -482.766147 0.632964 BFGS: 118 16:15:12 -482.852222 0.596584 BFGS: 119 16:15:13 -482.931154 0.562111 BFGS: 120 16:15:13 -482.996811 0.560223 BFGS: 121 16:15:14 -483.121001 0.397912 BFGS: 122 16:15:14 -483.302709 0.550373 BFGS: 123 16:15:14 -483.460501 0.471600 BFGS: 124 16:15:15 -483.629271 0.385579 BFGS: 125 16:15:15 -483.736175 0.438071 BFGS: 126 16:15:16 -483.807989 0.395919 BFGS: 127 16:15:16 -483.887390 0.515344 BFGS: 128 16:15:17 -483.971033 0.531058 BFGS: 129 16:15:17 -484.102306 0.580997 BFGS: 130 16:15:17 -484.236522 0.545800 BFGS: 131 16:15:18 -484.358452 0.562257 BFGS: 132 16:15:18 -484.470438 0.527673 BFGS: 133 16:15:19 -484.568394 0.512625 BFGS: 134 16:15:19 -484.660829 0.457207 BFGS: 135 16:15:19 -484.736826 0.422439 BFGS: 136 16:15:20 -484.815557 0.356719 BFGS: 137 16:15:20 -484.873414 0.306217 BFGS: 138 16:15:21 -484.937797 0.317978 BFGS: 139 16:15:21 -484.986569 0.310290 BFGS: 140 16:15:22 -485.040649 0.316127 BFGS: 141 16:15:22 -485.085063 0.299880 BFGS: 142 16:15:23 -485.137619 0.333864 BFGS: 143 16:15:23 -485.186279 0.331311 BFGS: 144 16:15:24 -485.245729 0.341716 BFGS: 145 16:15:24 -485.310983 0.351654 BFGS: 146 16:15:25 -485.391123 0.327681 BFGS: 147 16:15:25 -485.481609 0.338290 BFGS: 148 16:15:26 -485.585853 0.284979 BFGS: 149 16:15:26 -485.694830 0.428623 BFGS: 150 16:15:27 -485.744862 0.300853 BFGS: 151 16:15:27 -485.784264 0.443098 BFGS: 152 16:15:28 -485.811927 0.292723 BFGS: 153 16:15:28 -485.842512 0.241702 BFGS: 154 16:15:29 -485.861770 0.951207 BFGS: 155 16:15:29 -485.905935 0.554113 BFGS: 156 16:15:29 -485.949450 0.358960 BFGS: 157 16:15:30 -485.995153 0.249887 BFGS: 158 16:15:30 -486.036896 0.270495 BFGS: 159 16:15:31 -486.080443 0.324657 BFGS: 160 16:15:31 -486.099366 0.302375 BFGS: 161 16:15:32 -486.121275 0.328725 BFGS: 162 16:15:32 -486.142252 0.271430 BFGS: 163 16:15:33 -486.169170 0.289194 BFGS: 164 16:15:33 -486.203447 0.304575 BFGS: 165 16:15:33 -486.249252 0.307426 BFGS: 166 16:15:34 -486.284130 0.297170 BFGS: 167 16:15:34 -486.306909 0.294526 BFGS: 168 16:15:35 -486.327370 0.203566 BFGS: 169 16:15:35 -486.341014 0.236045 BFGS: 170 16:15:36 -486.355588 0.245251 BFGS: 171 16:15:36 -486.371238 0.252251 BFGS: 172 16:15:37 -486.396133 0.306876 BFGS: 173 16:15:37 -486.422875 0.304144 BFGS: 174 16:15:38 -486.451323 0.296645 BFGS: 175 16:15:38 -486.480213 0.285774 BFGS: 176 16:15:39 -486.511501 0.292423 BFGS: 177 16:15:39 -486.542142 0.295809 BFGS: 178 16:15:40 -486.574979 0.290214 BFGS: 179 16:15:40 -486.605825 0.279310 BFGS: 180 16:15:41 -486.638562 0.267229 BFGS: 181 16:15:41 -486.668016 0.255102 BFGS: 182 16:15:42 -486.699042 0.259524 BFGS: 183 16:15:42 -486.726241 0.233490 BFGS: 184 16:15:43 -486.754252 0.233636 BFGS: 185 16:15:43 -486.779761 0.221124 BFGS: 186 16:15:44 -486.804155 0.212828 BFGS: 187 16:15:44 -486.829310 0.194503 BFGS: 188 16:15:45 -486.851085 0.204097 BFGS: 189 16:15:45 -486.875761 0.203544 BFGS: 190 16:15:46 -486.896956 0.209900 BFGS: 191 16:15:46 -486.920666 0.210497 BFGS: 192 16:15:47 -486.941859 0.216851 BFGS: 193 16:15:47 -486.964662 0.218633 BFGS: 194 16:15:48 -486.985403 0.223497 BFGS: 195 16:15:48 -487.005275 0.445488 BFGS: 196 16:15:48 -487.024597 0.505050 BFGS: 197 16:15:49 -487.045982 0.513964 BFGS: 198 16:15:49 -487.066581 0.477500 BFGS: 199 16:15:50 -487.088015 0.441193 BFGS: 200 16:15:50 -487.107275 0.373586 BFGS: 201 16:15:51 -487.126881 0.327265 BFGS: 202 16:15:51 -487.143903 0.281194 BFGS: 203 16:15:52 -487.161177 0.284379 BFGS: 204 16:15:52 -487.176516 0.294751 BFGS: 205 16:15:52 -487.192384 0.296640 BFGS: 206 16:15:53 -487.208242 0.301503 BFGS: 207 16:15:53 -487.225181 0.302821 BFGS: 208 16:15:54 -487.243542 0.303772 BFGS: 209 16:15:54 -487.262865 0.304596 BFGS: 210 16:15:55 -487.284914 0.307071 BFGS: 211 16:15:55 -487.307309 0.306225 BFGS: 212 16:15:56 -487.333531 0.310880 BFGS: 213 16:15:56 -487.358668 0.311388 BFGS: 214 16:15:56 -487.389222 0.316026 BFGS: 215 16:15:57 -487.415062 0.340830 BFGS: 216 16:15:57 -487.450168 0.387689 BFGS: 217 16:15:58 -487.475070 0.441024 BFGS: 218 16:15:58 -487.508528 0.475860 BFGS: 219 16:15:59 -487.536038 0.512239 BFGS: 220 16:15:59 -487.566198 0.533647 BFGS: 221 16:16:00 -487.595412 0.548948 BFGS: 222 16:16:00 -487.624152 0.553751 BFGS: 223 16:16:01 -487.653080 0.553239 BFGS: 224 16:16:01 -487.680430 0.578903 BFGS: 225 16:16:01 -487.708169 0.571547 BFGS: 226 16:16:02 -487.733975 0.583332 BFGS: 227 16:16:02 -487.760310 0.562149 BFGS: 228 16:16:03 -487.784681 0.563480 BFGS: 229 16:16:03 -487.809736 0.531966 BFGS: 230 16:16:04 -487.832955 0.526060 BFGS: 231 16:16:04 -487.856946 0.488382 BFGS: 232 16:16:05 -487.879294 0.477718 BFGS: 233 16:16:05 -487.902438 0.437213 BFGS: 234 16:16:05 -487.924097 0.424038 BFGS: 235 16:16:06 -487.946580 0.382723 BFGS: 236 16:16:06 -487.967633 0.374896 BFGS: 237 16:16:07 -487.989583 0.377449 BFGS: 238 16:16:07 -488.010090 0.377628 BFGS: 239 16:16:08 -488.031538 0.380693 BFGS: 240 16:16:08 -488.051608 0.380361 BFGS: 241 16:16:09 -488.072521 0.383504 BFGS: 242 16:16:09 -488.092270 0.383044 BFGS: 243 16:16:09 -488.112664 0.385866 BFGS: 244 16:16:10 -488.132140 0.385499 BFGS: 245 16:16:10 -488.151874 0.387890 BFGS: 246 16:16:11 -488.169494 0.385854 BFGS: 247 16:16:11 -488.187297 0.427122 BFGS: 248 16:16:12 -488.204427 0.490288 BFGS: 249 16:16:12 -488.222884 0.543065 BFGS: 250 16:16:13 -488.241025 0.578883 BFGS: 251 16:16:13 -488.260425 0.613963 BFGS: 252 16:16:13 -488.279414 0.633254 BFGS: 253 16:16:14 -488.299679 0.657219 BFGS: 254 16:16:14 -488.319308 0.665331 BFGS: 255 16:16:15 -488.340263 0.681528 BFGS: 256 16:16:15 -488.360387 0.682430 BFGS: 257 16:16:16 -488.381810 0.692192 BFGS: 258 16:16:16 -488.402345 0.689130 BFGS: 259 16:16:16 -488.424043 0.693130 BFGS: 260 16:16:17 -488.444899 0.688367 BFGS: 261 16:16:17 -488.466753 0.687260 BFGS: 262 16:16:18 -488.487838 0.682566 BFGS: 263 16:16:18 -488.509731 0.676562 BFGS: 264 16:16:19 -488.531037 0.673549 BFGS: 265 16:16:19 -488.552787 0.663298 BFGS: 266 16:16:19 -488.574386 0.661577 BFGS: 267 16:16:20 -488.595930 0.649206 BFGS: 268 16:16:20 -488.617798 0.647757 BFGS: 269 16:16:21 -488.639163 0.633252 BFGS: 270 16:16:21 -488.661325 0.634831 BFGS: 271 16:16:22 -488.682386 0.613950 BFGS: 272 16:16:22 -488.704900 0.624273 BFGS: 273 16:16:22 -488.725861 0.599239 BFGS: 274 16:16:23 -488.747904 0.603178 BFGS: 275 16:16:23 -488.769514 0.588856 BFGS: 276 16:16:24 -488.791086 0.583135 BFGS: 277 16:16:24 -488.813083 0.579865 BFGS: 278 16:16:25 -488.834536 0.565624 BFGS: 279 16:16:25 -488.856617 0.568305 BFGS: 280 16:16:25 -488.878261 0.552293 BFGS: 281 16:16:26 -488.900157 0.553184 BFGS: 282 16:16:26 -488.922234 0.542425 BFGS: 283 16:16:27 -488.943845 0.537278 BFGS: 284 16:16:27 -488.966522 0.532406 BFGS: 285 16:16:28 -488.987709 0.521444 BFGS: 286 16:16:28 -489.011080 0.522459 BFGS: 287 16:16:28 -489.032046 0.508087 BFGS: 288 16:16:29 -489.055404 0.509082 BFGS: 289 16:16:29 -489.076881 0.497121 BFGS: 290 16:16:30 -489.099840 0.493545 BFGS: 291 16:16:30 -489.121895 0.485095 BFGS: 292 16:16:31 -489.144714 0.477841 BFGS: 293 16:16:31 -489.167172 0.472342 BFGS: 294 16:16:31 -489.190036 0.461973 BFGS: 295 16:16:32 -489.212793 0.459537 BFGS: 296 16:16:32 -489.235793 0.445787 BFGS: 297 16:16:33 -489.258794 0.446905 BFGS: 298 16:16:33 -489.281983 0.429522 BFGS: 299 16:16:33 -489.305188 0.433940 BFGS: 300 16:16:34 -489.328580 0.413975 BFGS: 301 16:16:34 -489.351892 0.418141 BFGS: 302 16:16:35 -489.375311 0.399852 BFGS: 303 16:16:35 -489.398626 0.401646 BFGS: 304 16:16:36 -489.421960 0.387800 BFGS: 305 16:16:36 -489.445334 0.385167 BFGS: 306 16:16:36 -489.468582 0.375782 BFGS: 307 16:16:37 -489.492064 0.369091 BFGS: 308 16:16:37 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-494.466380 0.022345 BFGS: 684 16:19:07 -494.466544 0.023488 BFGS: 685 16:19:08 -494.466670 0.026403 BFGS: 686 16:19:08 -494.466998 0.030655 BFGS: 687 16:19:08 -494.467399 0.034139 BFGS: 688 16:19:09 -494.467620 0.033328 BFGS: 689 16:19:09 -494.467790 0.029323 BFGS: 690 16:19:10 -494.467912 0.026145 BFGS: 691 16:19:10 -494.468170 0.021646 BFGS: 692 16:19:10 -494.468566 0.022979 BFGS: 693 16:19:11 -494.469025 0.021881 BFGS: 694 16:19:11 -494.469469 0.022308 BFGS: 695 16:19:12 -494.469967 0.022924 BFGS: 696 16:19:12 -494.470538 0.026588 BFGS: 697 16:19:12 -494.471144 0.032142 BFGS: 698 16:19:13 -494.471915 0.044499 BFGS: 699 16:19:13 -494.472583 0.045140 BFGS: 700 16:19:14 -494.473247 0.044184 BFGS: 701 16:19:14 -494.473936 0.043109 BFGS: 702 16:19:14 -494.474647 0.047392 BFGS: 703 16:19:15 -494.475370 0.049678 BFGS: 704 16:19:15 -494.476088 0.048626 BFGS: 705 16:19:15 -494.476723 0.042246 BFGS: 706 16:19:16 -494.477117 0.035111 BFGS: 707 16:19:16 -494.477791 0.041119 BFGS: 708 16:19:17 -494.478389 0.036520 BFGS: 709 16:19:17 -494.479074 0.023401 BFGS: 710 16:19:17 -494.479877 0.032529 BFGS: 711 16:19:18 -494.480737 0.033753 BFGS: 712 16:19:18 -494.481593 0.036908 BFGS: 713 16:19:18 -494.482375 0.038987 BFGS: 714 16:19:19 -494.483219 0.045664 BFGS: 715 16:19:19 -494.484150 0.051959 BFGS: 716 16:19:20 -494.485178 0.054739 BFGS: 717 16:19:20 -494.486271 0.055275 BFGS: 718 16:19:21 -494.487423 0.050957 BFGS: 719 16:19:21 -494.488568 0.042919 BFGS: 720 16:19:21 -494.489546 0.029982 BFGS: 721 16:19:22 -494.490230 0.023452 BFGS: 722 16:19:22 -494.490591 0.020294 BFGS: 723 16:19:23 -494.491081 0.020149 BFGS: 724 16:19:23 -494.491438 0.020817 BFGS: 725 16:19:23 -494.491960 0.027295 BFGS: 726 16:19:24 -494.492543 0.025596 BFGS: 727 16:19:24 -494.493039 0.028628 BFGS: 728 16:19:25 -494.493263 0.020897 BFGS: 729 16:19:25 -494.493404 0.021600 BFGS: 730 16:19:25 -494.493571 0.016524 BFGS: 731 16:19:26 -494.493649 0.028097 BFGS: 732 16:19:26 -494.493784 0.013982 BFGS: 733 16:19:27 -494.493862 0.009892 BFGS: 734 16:19:27 -494.493915 0.010726 BFGS: 735 16:19:27 -494.494000 0.014518 BFGS: 736 16:19:28 -494.494153 0.015199 BFGS: 737 16:19:28 -494.494382 0.017120 BFGS: 738 16:19:28 -494.494630 0.015285 BFGS: 739 16:19:29 -494.494806 0.018089 BFGS: 740 16:19:29 -494.494901 0.011749 BFGS: 741 16:19:30 -494.494966 0.010894 BFGS: 742 16:19:30 -494.495033 0.010634 BFGS: 743 16:19:30 -494.495109 0.010412 BFGS: 744 16:19:31 -494.495197 0.014433 BFGS: 745 16:19:31 -494.495290 0.012783 BFGS: 746 16:19:32 -494.495369 0.011852 BFGS: 747 16:19:32 -494.495426 0.010464 BFGS: 748 16:19:32 -494.495475 0.010143 BFGS: 749 16:19:33 -494.495529 0.010073 BFGS: 750 16:19:33 -494.495591 0.009634 BFGS: 751 16:19:33 -494.495647 0.009240 BFGS: 752 16:19:34 -494.495692 0.009796 BFGS: 753 16:19:34 -494.495736 0.010371 BFGS: 754 16:19:35 -494.495790 0.010947 BFGS: 755 16:19:35 -494.495863 0.011057 BFGS: 756 16:19:36 -494.495946 0.012456 BFGS: 757 16:19:36 -494.496022 0.014292 BFGS: 758 16:19:36 -494.496074 0.014039 BFGS: 759 16:19:37 -494.496112 0.014031 BFGS: 760 16:19:37 -494.496149 0.012722 BFGS: 761 16:19:37 -494.496198 0.011988 BFGS: 762 16:19:38 -494.496267 0.014224 BFGS: 763 16:19:38 -494.496355 0.010638 BFGS: 764 16:19:39 -494.496447 0.010733 BFGS: 765 16:19:39 -494.496524 0.011362 BFGS: 766 16:19:39 -494.496578 0.011486 BFGS: 767 16:19:40 -494.496613 0.011261 BFGS: 768 16:19:40 -494.496639 0.010733 BFGS: 769 16:19:40 -494.496667 0.010144 BFGS: 770 16:19:41 -494.496709 0.014030 BFGS: 771 16:19:41 -494.496784 0.021855 BFGS: 772 16:19:42 -494.496925 0.030905 BFGS: 773 16:19:42 -494.497177 0.039381 BFGS: 774 16:19:42 -494.497521 0.040819 BFGS: 775 16:19:43 -494.497930 0.033687 BFGS: 776 16:19:43 -494.498286 0.017652 BFGS: 777 16:19:44 -494.498490 0.011261 BFGS: 778 16:19:44 -494.498558 0.008123 BFGS: 779 16:19:44 -494.498601 0.009365 BFGS: 780 16:19:45 -494.498635 0.008882 BFGS: 781 16:19:45 -494.498695 0.011185 BFGS: 782 16:19:45 -494.498798 0.017159 BFGS: 783 16:19:46 -494.498976 0.023087 BFGS: 784 16:19:46 -494.499204 0.021967 BFGS: 785 16:19:47 -494.499379 0.013965 BFGS: 786 16:19:47 -494.499441 0.003209 BFGS: 787 16:19:47 -494.499450 0.001662 BFGS: 788 16:19:48 -494.499451 0.001598 BFGS: 789 16:19:48 -494.499451 0.000952 BFGS: 790 16:19:48 -494.499451 0.000956 BFGS: 791 16:19:49 -494.499451 0.000978 BFGS: 792 16:19:49 -494.499451 0.001046 BFGS: 793 16:19:50 -494.499451 0.001163 BFGS: 794 16:19:50 -494.499451 0.001367 BFGS: 795 16:19:50 -494.499452 0.001618 BFGS: 796 16:19:51 -494.499454 0.001894 BFGS: 797 16:19:51 -494.499456 0.001902 BFGS: 798 16:19:52 -494.499459 0.001407 BFGS: 799 16:19:52 -494.499460 0.000557 BFGS: 800 16:19:52 -494.499460 0.000190 BFGS: 801 16:19:53 -494.499460 0.000204 BFGS: 802 16:19:53 -494.499460 0.000206 BFGS: 803 16:19:54 -494.499460 0.000207 BFGS: 804 16:19:54 -494.499460 0.000208 BFGS: 805 16:19:54 -494.499460 0.000208 BFGS: 806 16:19:55 -494.499460 0.000209 BFGS: 807 16:19:55 -494.499460 0.000209 BFGS: 808 16:19:55 -494.499460 0.000210 BFGS: 809 16:19:56 -494.499460 0.000220 BFGS: 810 16:19:56 -494.499460 0.000235 BFGS: 811 16:19:57 -494.499460 0.000254 BFGS: 812 16:19:57 -494.499460 0.000282 BFGS: 813 16:19:58 -494.499460 0.000319 BFGS: 814 16:19:58 -494.499460 0.000370 BFGS: 815 16:19:58 -494.499460 0.000568 BFGS: 816 16:19:59 -494.499460 0.000838 BFGS: 817 16:19:59 -494.499461 0.001114 BFGS: 818 16:20:00 -494.499461 0.001155 BFGS: 819 16:20:00 -494.499462 0.000736 BFGS: 820 16:20:00 -494.499462 0.000208 BFGS: 821 16:20:01 -494.499462 0.000022 BFGS: 822 16:20:01 -494.499462 0.000009 BFGS: 823 16:20:02 -494.499462 0.000004 BFGS: 824 16:20:02 -494.499462 0.000001 BFGS: 825 16:20:02 -494.499462 0.000000 BFGS: 826 16:20:03 -494.499462 0.000000 BFGS: 827 16:20:03 -494.499462 0.000000 BFGS: 828 16:20:03 -494.499462 0.000000 Minimization converged after 828 steps. Maximum force component: 8.613129750477075e-09 eV/Angstrom Maximum stress component: 5.1919808874868156e-11 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 = [[2.99274957e-17 6.01454616e-01 2.50000000e-01] [5.00000000e-01 1.01454616e-01 2.50000000e-01] [1.00000000e+00 3.98545384e-01 7.50000000e-01] [5.00000000e-01 8.98545384e-01 7.50000000e-01] [3.05444911e-01 1.46910726e-02 6.37532453e-01] [6.94555089e-01 1.46910726e-02 8.62467547e-01] [8.05444911e-01 5.14691073e-01 6.37532453e-01] [1.94555089e-01 5.14691073e-01 8.62467547e-01] [6.94555089e-01 9.85308927e-01 3.62467547e-01] [3.05444911e-01 9.85308927e-01 1.37532453e-01] [1.94555089e-01 4.85308927e-01 3.62467547e-01] [8.05444911e-01 4.85308927e-01 1.37532453e-01] [1.45027605e-01 1.05004773e-01 8.77467236e-01] [8.54972395e-01 1.05004773e-01 6.22532764e-01] [6.45027605e-01 6.05004773e-01 8.77467236e-01] [3.54972395e-01 6.05004773e-01 6.22532764e-01] [8.54972395e-01 8.94995227e-01 1.22532764e-01] [1.45027605e-01 8.94995227e-01 3.77467236e-01] [3.54972395e-01 3.94995227e-01 1.22532764e-01] [6.45027605e-01 3.94995227e-01 3.77467236e-01] [1.50751695e-01 9.72898446e-01 6.59953450e-01] [8.49248305e-01 9.72898446e-01 8.40046550e-01] [6.50751695e-01 4.72898446e-01 6.59953450e-01] [3.49248305e-01 4.72898446e-01 8.40046550e-01] [8.49248305e-01 2.71015543e-02 3.40046550e-01] [1.50751695e-01 2.71015543e-02 1.59953450e-01] [3.49248305e-01 5.27101554e-01 3.40046550e-01] [6.50751695e-01 5.27101554e-01 1.59953450e-01] [1.09171623e-01 9.93198877e-01 4.97798627e-01] [8.90828377e-01 9.93198877e-01 2.20137345e-03] [6.09171623e-01 4.93198877e-01 4.97798627e-01] [3.90828377e-01 4.93198877e-01 2.20137345e-03] [8.90828377e-01 6.80112337e-03 5.02201373e-01] [1.09171623e-01 6.80112337e-03 9.97798627e-01] [3.90828377e-01 5.06801123e-01 5.02201373e-01] [6.09171623e-01 5.06801123e-01 9.97798627e-01] [6.37244192e-01 3.65446239e-01 7.86307648e-01] [3.62755808e-01 3.65446239e-01 7.13692352e-01] [1.37244192e-01 8.65446239e-01 7.86307648e-01] [8.62755808e-01 8.65446239e-01 7.13692352e-01] [3.62755808e-01 6.34553761e-01 2.13692352e-01] [6.37244192e-01 6.34553761e-01 2.86307648e-01] [8.62755808e-01 1.34553761e-01 2.13692352e-01] [1.37244192e-01 1.34553761e-01 2.86307648e-01] [5.10899489e-01 2.12411093e-01 6.52325144e-01] [4.89100511e-01 2.12411093e-01 8.47674856e-01] [1.08994887e-02 7.12411093e-01 6.52325144e-01] [9.89100511e-01 7.12411093e-01 8.47674856e-01] [4.89100511e-01 7.87588907e-01 3.47674856e-01] [5.10899489e-01 7.87588907e-01 1.52325144e-01] [9.89100511e-01 2.87588907e-01 3.47674856e-01] [1.08994887e-02 2.87588907e-01 1.52325144e-01] [7.72801506e-01 9.89056320e-02 6.41794552e-01] [2.27198494e-01 9.89056320e-02 8.58205448e-01] [2.72801506e-01 5.98905632e-01 6.41794552e-01] [7.27198494e-01 5.98905632e-01 8.58205448e-01] [2.27198494e-01 9.01094368e-01 3.58205448e-01] [7.72801506e-01 9.01094368e-01 1.41794552e-01] [7.27198494e-01 4.01094368e-01 3.58205448e-01] [2.72801506e-01 4.01094368e-01 1.41794552e-01] [2.71870686e-01 7.99412519e-01 8.36325494e-01] [7.28129314e-01 7.99412519e-01 6.63674506e-01] [7.71870686e-01 2.99412519e-01 8.36325494e-01] [2.28129314e-01 2.99412519e-01 6.63674506e-01] [7.28129314e-01 2.00587481e-01 1.63674506e-01] [2.71870686e-01 2.00587481e-01 3.36325494e-01] [2.28129314e-01 7.00587481e-01 1.63674506e-01] [7.71870686e-01 7.00587481e-01 3.36325494e-01] [6.96906076e-01 2.68588774e-01 7.80537841e-01] [3.03093924e-01 2.68588774e-01 7.19462159e-01] [1.96906076e-01 7.68588774e-01 7.80537841e-01] [8.03093924e-01 7.68588774e-01 7.19462159e-01] [3.03093924e-01 7.31411226e-01 2.19462159e-01] [6.96906076e-01 7.31411226e-01 2.80537841e-01] [8.03093924e-01 2.31411226e-01 2.19462159e-01] [1.96906076e-01 2.31411226e-01 2.80537841e-01] [6.96139850e-01 1.44699318e-01 6.86494675e-01] [3.03860150e-01 1.44699318e-01 8.13505325e-01] [1.96139850e-01 6.44699318e-01 6.86494675e-01] [8.03860150e-01 6.44699318e-01 8.13505325e-01] [3.03860150e-01 8.55300682e-01 3.13505325e-01] [6.96139850e-01 8.55300682e-01 1.86494675e-01] [8.03860150e-01 3.55300682e-01 3.13505325e-01] [1.96139850e-01 3.55300682e-01 1.86494675e-01] [5.63018517e-01 1.16766801e-01 5.68686735e-01] [4.36981483e-01 1.16766801e-01 9.31313265e-01] [6.30185167e-02 6.16766801e-01 5.68686735e-01] [9.36981483e-01 6.16766801e-01 9.31313265e-01] [4.36981483e-01 8.83233199e-01 4.31313265e-01] [5.63018517e-01 8.83233199e-01 6.86867352e-02] [9.36981483e-01 3.83233199e-01 4.31313265e-01] [6.30185167e-02 3.83233199e-01 6.86867352e-02] [2.24323820e-01 3.53083638e-02 6.53407699e-01] [7.75676180e-01 3.53083638e-02 8.46592301e-01] [7.24323820e-01 5.35308364e-01 6.53407699e-01] [2.75676180e-01 5.35308364e-01 8.46592301e-01] [7.75676180e-01 9.64691636e-01 3.46592301e-01] [2.24323820e-01 9.64691636e-01 1.53407699e-01] [2.75676180e-01 4.64691636e-01 3.46592301e-01] [7.24323820e-01 4.64691636e-01 1.53407699e-01] [5.21604640e-01 7.08125445e-01 8.30853163e-01] [4.78395360e-01 7.08125445e-01 6.69146837e-01] [2.16046404e-02 2.08125445e-01 8.30853163e-01] [9.78395360e-01 2.08125445e-01 6.69146837e-01] [4.78395360e-01 2.91874555e-01 1.69146837e-01] [5.21604640e-01 2.91874555e-01 3.30853163e-01] [9.78395360e-01 7.91874555e-01 1.69146837e-01] [2.16046404e-02 7.91874555e-01 3.30853163e-01] [5.15304150e-01 6.99692806e-01 4.85158568e-01] [4.84695850e-01 6.99692806e-01 1.48414324e-02] [1.53041501e-02 1.99692806e-01 4.85158568e-01] [9.84695850e-01 1.99692806e-01 1.48414324e-02] [4.84695850e-01 3.00307194e-01 5.14841432e-01] [5.15304150e-01 3.00307194e-01 9.85158568e-01] [9.84695850e-01 8.00307194e-01 5.14841432e-01] [1.53041501e-02 8.00307194e-01 9.85158568e-01] [6.03983051e-01 7.13444716e-01 8.05733283e-01] [3.96016949e-01 7.13444716e-01 6.94266717e-01] [1.03983051e-01 2.13444716e-01 8.05733283e-01] [8.96016949e-01 2.13444716e-01 6.94266717e-01] [3.96016949e-01 2.86555284e-01 1.94266717e-01] [6.03983051e-01 2.86555284e-01 3.05733283e-01] [8.96016949e-01 7.86555284e-01 1.94266717e-01] [1.03983051e-01 7.86555284e-01 3.05733283e-01] [5.78616225e-01 6.14430842e-01 4.34173955e-01] [4.21383775e-01 6.14430842e-01 6.58260445e-02] [7.86162246e-02 1.14430842e-01 4.34173955e-01] [9.21383775e-01 1.14430842e-01 6.58260445e-02] [4.21383775e-01 3.85569158e-01 5.65826045e-01] [5.78616225e-01 3.85569158e-01 9.34173955e-01] [9.21383775e-01 8.85569158e-01 5.65826045e-01] [7.86162246e-02 8.85569158e-01 9.34173955e-01] [4.41644891e-01 9.16401880e-01 6.23174864e-01] [5.58355109e-01 9.16401880e-01 8.76825136e-01] [9.41644891e-01 4.16401880e-01 6.23174864e-01] [5.83551088e-02 4.16401880e-01 8.76825136e-01] [5.58355109e-01 8.35981196e-02 3.76825136e-01] [4.41644891e-01 8.35981196e-02 1.23174864e-01] [5.83551088e-02 5.83598120e-01 3.76825136e-01] [9.41644891e-01 5.83598120e-01 1.23174864e-01] [6.50116162e-01 8.20558722e-01 7.32521853e-01] [3.49883838e-01 8.20558722e-01 7.67478147e-01] [1.50116162e-01 3.20558722e-01 7.32521853e-01] [8.49883838e-01 3.20558722e-01 7.67478147e-01] [3.49883838e-01 1.79441278e-01 2.67478147e-01] [6.50116162e-01 1.79441278e-01 2.32521853e-01] [8.49883838e-01 6.79441278e-01 2.67478147e-01] [1.50116162e-01 6.79441278e-01 2.32521853e-01] [6.30570924e-01 9.55224104e-01 7.79696914e-01] [3.69429076e-01 9.55224104e-01 7.20303086e-01] [1.30570924e-01 4.55224104e-01 7.79696914e-01] [8.69429076e-01 4.55224104e-01 7.20303086e-01] [3.69429076e-01 4.47758959e-02 2.20303086e-01] [6.30570924e-01 4.47758959e-02 2.79696914e-01] [8.69429076e-01 5.44775896e-01 2.20303086e-01] [1.30570924e-01 5.44775896e-01 2.79696914e-01] [6.27136017e-01 7.14330469e-02 6.64486311e-01] [3.72863983e-01 7.14330469e-02 8.35513689e-01] [1.27136017e-01 5.71433047e-01 6.64486311e-01] [8.72863983e-01 5.71433047e-01 8.35513689e-01] [3.72863983e-01 9.28566953e-01 3.35513689e-01] [6.27136017e-01 9.28566953e-01 1.64486311e-01] [8.72863983e-01 4.28566953e-01 3.35513689e-01] [1.27136017e-01 4.28566953e-01 1.64486311e-01]] cellpar = Cell([[26.905977039599165, 5.204163289604981e-19, 0.00024803888074868705], [-5.267562603106031e-19, 15.754983274755515, -1.0471519726806023e-18], [0.8139142103190508, -2.408719124457422e-18, 11.11720146159906]]) forces = [[-3.41953371e-29 -1.51655671e-09 1.00796871e-28] [-3.41953371e-29 -1.51655671e-09 1.00796871e-28] [-2.69116227e-29 1.51655671e-09 -6.57177558e-29] [-5.68654926e-30 1.51655671e-09 -6.57175601e-29] [ 8.00510162e-09 -8.19643726e-10 -6.63397145e-10] [-8.00510162e-09 -8.19643726e-10 6.63397145e-10] [ 8.00510162e-09 -8.19643726e-10 -6.63397145e-10] [-8.00510162e-09 -8.19643726e-10 6.63397145e-10] [-8.00510162e-09 8.19643726e-10 6.63397145e-10] [ 8.00510162e-09 8.19643726e-10 -6.63397145e-10] [-8.00510162e-09 8.19643726e-10 6.63397145e-10] [ 8.00510162e-09 8.19643726e-10 -6.63397145e-10] [-6.55456298e-10 2.19325416e-09 -1.10525232e-09] [ 6.55456298e-10 2.19325416e-09 1.10525232e-09] [-6.55456298e-10 2.19325416e-09 -1.10525232e-09] [ 6.55456298e-10 2.19325416e-09 1.10525232e-09] [ 6.55456298e-10 -2.19325416e-09 1.10525232e-09] [-6.55456298e-10 -2.19325416e-09 -1.10525232e-09] [ 6.55456298e-10 -2.19325416e-09 1.10525232e-09] [-6.55456298e-10 -2.19325416e-09 -1.10525232e-09] [-1.09863126e-09 -1.75991261e-09 -7.44159856e-10] [ 1.09863126e-09 -1.75991261e-09 7.44159856e-10] [-1.09863126e-09 -1.75991261e-09 -7.44159856e-10] [ 1.09863126e-09 -1.75991261e-09 7.44159856e-10] [ 1.09863126e-09 1.75991261e-09 7.44159856e-10] [-1.09863126e-09 1.75991261e-09 -7.44159856e-10] [ 1.09863126e-09 1.75991261e-09 7.44159856e-10] [-1.09863126e-09 1.75991261e-09 -7.44159856e-10] [ 1.34306743e-09 -1.65733704e-10 3.41039105e-09] [-1.34306743e-09 -1.65733704e-10 -3.41039105e-09] [ 1.34306743e-09 -1.65733704e-10 3.41039105e-09] [-1.34306743e-09 -1.65733704e-10 -3.41039105e-09] [-1.34306743e-09 1.65733704e-10 -3.41039105e-09] [ 1.34306743e-09 1.65733704e-10 3.41039105e-09] [-1.34306743e-09 1.65733704e-10 -3.41039105e-09] [ 1.34306743e-09 1.65733704e-10 3.41039105e-09] [-2.30670310e-09 2.70845394e-09 -2.43855673e-10] [ 2.30670310e-09 2.70845394e-09 2.43855673e-10] [-2.30670310e-09 2.70845394e-09 -2.43855673e-10] [ 2.30670310e-09 2.70845394e-09 2.43855673e-10] [ 2.30670310e-09 -2.70845394e-09 2.43855673e-10] [-2.30670310e-09 -2.70845394e-09 -2.43855673e-10] [ 2.30670310e-09 -2.70845394e-09 2.43855673e-10] [-2.30670310e-09 -2.70845394e-09 -2.43855673e-10] [-6.42140509e-11 6.02926277e-10 -1.88406978e-09] [ 6.42140509e-11 6.02926277e-10 1.88406978e-09] [-6.42140509e-11 6.02926277e-10 -1.88406978e-09] [ 6.42140509e-11 6.02926277e-10 1.88406978e-09] [ 6.42140509e-11 -6.02926277e-10 1.88406978e-09] [-6.42140509e-11 -6.02926277e-10 -1.88406978e-09] [ 6.42140509e-11 -6.02926277e-10 1.88406978e-09] [-6.42140509e-11 -6.02926277e-10 -1.88406978e-09] [-2.34414445e-09 1.34850135e-09 4.71694114e-11] [ 2.34414445e-09 1.34850135e-09 -4.71694114e-11] [-2.34414445e-09 1.34850135e-09 4.71694114e-11] [ 2.34414445e-09 1.34850135e-09 -4.71694114e-11] [ 2.34414445e-09 -1.34850135e-09 -4.71694114e-11] [-2.34414445e-09 -1.34850135e-09 4.71694114e-11] [ 2.34414445e-09 -1.34850135e-09 -4.71694114e-11] [-2.34414445e-09 -1.34850135e-09 4.71694114e-11] [-5.88254382e-09 -1.01150183e-09 2.23674818e-09] [ 5.88254382e-09 -1.01150183e-09 -2.23674818e-09] [-5.88254382e-09 -1.01150183e-09 2.23674818e-09] [ 5.88254382e-09 -1.01150183e-09 -2.23674818e-09] [ 5.88254382e-09 1.01150183e-09 -2.23674818e-09] [-5.88254382e-09 1.01150183e-09 2.23674818e-09] [ 5.88254382e-09 1.01150183e-09 -2.23674818e-09] [-5.88254382e-09 1.01150183e-09 2.23674818e-09] [ 1.95212686e-09 -1.22555904e-09 -2.45538423e-10] [-1.95212686e-09 -1.22555904e-09 2.45538423e-10] [ 1.95212686e-09 -1.22555904e-09 -2.45538423e-10] [-1.95212686e-09 -1.22555904e-09 2.45538423e-10] [-1.95212686e-09 1.22555904e-09 2.45538423e-10] [ 1.95212686e-09 1.22555904e-09 -2.45538423e-10] [-1.95212686e-09 1.22555904e-09 2.45538423e-10] [ 1.95212686e-09 1.22555904e-09 -2.45538423e-10] [ 4.75485404e-09 1.14307076e-09 -7.03499665e-11] [-4.75485404e-09 1.14307076e-09 7.03499665e-11] [ 4.75485404e-09 1.14307076e-09 -7.03499665e-11] [-4.75485404e-09 1.14307076e-09 7.03499665e-11] [-4.75485404e-09 -1.14307076e-09 7.03499665e-11] [ 4.75485404e-09 -1.14307076e-09 -7.03499665e-11] [-4.75485404e-09 -1.14307076e-09 7.03499665e-11] [ 4.75485404e-09 -1.14307076e-09 -7.03499665e-11] [ 1.52090423e-09 1.39042627e-09 1.56465749e-09] [-1.52090423e-09 1.39042627e-09 -1.56465749e-09] [ 1.52090423e-09 1.39042627e-09 1.56465749e-09] [-1.52090423e-09 1.39042627e-09 -1.56465749e-09] [-1.52090423e-09 -1.39042627e-09 -1.56465749e-09] [ 1.52090423e-09 -1.39042627e-09 1.56465749e-09] [-1.52090423e-09 -1.39042627e-09 -1.56465749e-09] [ 1.52090423e-09 -1.39042627e-09 1.56465749e-09] [-8.61312975e-09 7.13333595e-10 1.97629622e-11] [ 8.61312975e-09 7.13333595e-10 -1.97629622e-11] [-8.61312975e-09 7.13333595e-10 1.97629622e-11] [ 8.61312975e-09 7.13333595e-10 -1.97629622e-11] [ 8.61312975e-09 -7.13333595e-10 -1.97629622e-11] [-8.61312975e-09 -7.13333595e-10 1.97629622e-11] [ 8.61312975e-09 -7.13333595e-10 -1.97629622e-11] [-8.61312975e-09 -7.13333595e-10 1.97629622e-11] [ 2.23049795e-09 5.13056007e-10 -3.16277033e-11] [-2.23049795e-09 5.13056007e-10 3.16277033e-11] [ 2.23049795e-09 5.13056007e-10 -3.16277033e-11] [-2.23049795e-09 5.13056007e-10 3.16277033e-11] [-2.23049795e-09 -5.13056007e-10 3.16277033e-11] [ 2.23049795e-09 -5.13056007e-10 -3.16277033e-11] [-2.23049795e-09 -5.13056007e-10 3.16277033e-11] [ 2.23049795e-09 -5.13056007e-10 -3.16277033e-11] [-2.09843708e-09 1.64083749e-09 -4.52370934e-10] [ 2.09843708e-09 1.64083749e-09 4.52370934e-10] [-2.09843708e-09 1.64083749e-09 -4.52370934e-10] [ 2.09843708e-09 1.64083749e-09 4.52370934e-10] [ 2.09843708e-09 -1.64083749e-09 4.52370934e-10] [-2.09843708e-09 -1.64083749e-09 -4.52370934e-10] [ 2.09843708e-09 -1.64083749e-09 4.52370934e-10] [-2.09843708e-09 -1.64083749e-09 -4.52370934e-10] [-2.22072076e-09 -2.17657748e-09 7.96437185e-10] [ 2.22072076e-09 -2.17657748e-09 -7.96437185e-10] [-2.22072076e-09 -2.17657748e-09 7.96437185e-10] [ 2.22072076e-09 -2.17657748e-09 -7.96437185e-10] [ 2.22072076e-09 2.17657748e-09 -7.96437185e-10] [-2.22072076e-09 2.17657748e-09 7.96437185e-10] [ 2.22072076e-09 2.17657748e-09 -7.96437185e-10] [-2.22072076e-09 2.17657748e-09 7.96437185e-10] [-7.75019331e-10 1.52362798e-09 -1.60975580e-09] [ 7.75019331e-10 1.52362798e-09 1.60975580e-09] [-7.75019331e-10 1.52362798e-09 -1.60975580e-09] [ 7.75019331e-10 1.52362798e-09 1.60975580e-09] [ 7.75019331e-10 -1.52362798e-09 1.60975580e-09] [-7.75019331e-10 -1.52362798e-09 -1.60975580e-09] [ 7.75019331e-10 -1.52362798e-09 1.60975580e-09] [-7.75019331e-10 -1.52362798e-09 -1.60975580e-09] [ 2.56896291e-09 -4.83496457e-10 2.09780402e-09] [-2.56896291e-09 -4.83496457e-10 -2.09780402e-09] [ 2.56896291e-09 -4.83496457e-10 2.09780402e-09] [-2.56896291e-09 -4.83496457e-10 -2.09780402e-09] [-2.56896291e-09 4.83496457e-10 -2.09780402e-09] [ 2.56896291e-09 4.83496457e-10 2.09780402e-09] [-2.56896291e-09 4.83496457e-10 -2.09780402e-09] [ 2.56896291e-09 4.83496457e-10 2.09780402e-09] [-6.28517069e-09 2.61216353e-10 1.63764360e-09] [ 6.28517069e-09 2.61216353e-10 -1.63764360e-09] [-6.28517069e-09 2.61216353e-10 1.63764360e-09] [ 6.28517069e-09 2.61216353e-10 -1.63764360e-09] [ 6.28517069e-09 -2.61216353e-10 -1.63764360e-09] [-6.28517069e-09 -2.61216353e-10 1.63764360e-09] [ 6.28517069e-09 -2.61216353e-10 -1.63764360e-09] [-6.28517069e-09 -2.61216353e-10 1.63764360e-09] [-1.98737756e-10 4.15029094e-10 1.30340028e-09] [ 1.98737756e-10 4.15029094e-10 -1.30340028e-09] [-1.98737756e-10 4.15029094e-10 1.30340028e-09] [ 1.98737756e-10 4.15029094e-10 -1.30340028e-09] [ 1.98737756e-10 -4.15029094e-10 -1.30340028e-09] [-1.98737756e-10 -4.15029094e-10 1.30340028e-09] [ 1.98737756e-10 -4.15029094e-10 -1.30340028e-09] [-1.98737756e-10 -4.15029094e-10 1.30340028e-09] [-6.25021031e-09 -1.37422071e-09 -2.49237313e-09] [ 6.25021031e-09 -1.37422071e-09 2.49237313e-09] [-6.25021031e-09 -1.37422071e-09 -2.49237313e-09] [ 6.25021031e-09 -1.37422071e-09 2.49237313e-09] [ 6.25021031e-09 1.37422071e-09 2.49237313e-09] [-6.25021031e-09 1.37422071e-09 -2.49237313e-09] [ 6.25021031e-09 1.37422071e-09 2.49237313e-09] [-6.25021031e-09 1.37422071e-09 -2.49237313e-09]] stress = [-4.46874101e-11 -5.19198089e-11 1.95610426e-12 1.15294630e-26 2.90404888e-11 -8.93089456e-31] energy per atom = -3.0152406226931747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0