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 16:17:50 -269.411456 14.345663 BFGS: 1 16:17:51 -276.724833 13.923674 BFGS: 2 16:17:53 -282.290103 13.545951 BFGS: 3 16:17:55 -291.317265 14.410974 BFGS: 4 16:17:59 -301.779791 14.261905 BFGS: 5 16:18:01 -312.122453 13.506705 BFGS: 6 16:18:02 -321.292050 12.367174 BFGS: 7 16:18:04 -330.076479 11.221433 BFGS: 8 16:18:07 -338.798929 10.069165 BFGS: 9 16:18:07 -347.147327 8.777998 BFGS: 10 16:18:08 -355.205503 8.510192 BFGS: 11 16:18:09 -363.147690 8.257697 BFGS: 12 16:18:09 -371.137989 7.974809 BFGS: 13 16:18:10 -379.036662 8.369742 BFGS: 14 16:18:11 -386.341094 7.714089 BFGS: 15 16:18:14 -393.303126 7.111976 BFGS: 16 16:18:16 -400.163657 6.526644 BFGS: 17 16:18:18 -406.733551 5.787560 BFGS: 18 16:18:20 -413.095987 5.031063 BFGS: 19 16:18:25 -419.050739 4.028791 BFGS: 20 16:18:26 -424.518078 4.282105 BFGS: 21 16:18:28 -429.571767 5.163813 BFGS: 22 16:18:31 -433.825742 2.945317 BFGS: 23 16:18:32 -435.998003 1.773196 BFGS: 24 16:18:32 -437.050578 2.004667 BFGS: 25 16:18:33 -438.904870 4.442000 BFGS: 26 16:18:33 -440.659714 6.363349 BFGS: 27 16:18:33 -442.022121 6.798742 BFGS: 28 16:18:34 -443.337596 4.990124 BFGS: 29 16:18:34 -445.496641 4.260152 BFGS: 30 16:18:34 -448.443413 2.181511 BFGS: 31 16:18:35 -450.327251 1.847033 BFGS: 32 16:18:35 -451.654922 2.267990 BFGS: 33 16:18:36 -452.738547 2.333812 BFGS: 34 16:18:36 -453.919940 1.624610 BFGS: 35 16:18:36 -454.932078 2.614733 BFGS: 36 16:18:36 -455.987960 3.609999 BFGS: 37 16:18:37 -456.850758 4.410087 BFGS: 38 16:18:37 -458.422729 3.830369 BFGS: 39 16:18:37 -460.020862 2.977159 BFGS: 40 16:18:38 -460.801876 3.891470 BFGS: 41 16:18:38 -461.813557 1.297825 BFGS: 42 16:18:39 -462.293876 1.250294 BFGS: 43 16:18:39 -462.870240 1.376583 BFGS: 44 16:18:40 -463.290367 1.484626 BFGS: 45 16:18:40 -463.847297 1.520916 BFGS: 46 16:18:41 -464.437150 1.555889 BFGS: 47 16:18:41 -464.921769 1.552852 BFGS: 48 16:18:42 -465.378258 1.523949 BFGS: 49 16:18:42 -465.831264 1.508814 BFGS: 50 16:18:42 -466.257374 1.472627 BFGS: 51 16:18:43 -466.673480 1.443971 BFGS: 52 16:18:43 -467.068045 1.399599 BFGS: 53 16:18:44 -467.446260 1.358104 BFGS: 54 16:18:44 -467.802955 1.272719 BFGS: 55 16:18:44 -468.131028 1.193494 BFGS: 56 16:18:45 -468.414426 1.275808 BFGS: 57 16:18:45 -468.685644 1.288253 BFGS: 58 16:18:46 -468.929954 1.264243 BFGS: 59 16:18:46 -469.163588 1.210289 BFGS: 60 16:18:47 -469.385707 1.101177 BFGS: 61 16:18:48 -469.609594 0.968877 BFGS: 62 16:18:48 -469.825217 0.882907 BFGS: 63 16:18:49 -470.053682 0.901051 BFGS: 64 16:18:49 -470.277002 0.945416 BFGS: 65 16:18:50 -470.522543 0.930257 BFGS: 66 16:18:50 -470.788391 0.924328 BFGS: 67 16:18:51 -471.066013 0.911298 BFGS: 68 16:18:51 -471.368045 0.890356 BFGS: 69 16:18:52 -471.669403 0.908631 BFGS: 70 16:18:52 -471.998359 0.954716 BFGS: 71 16:18:53 -472.316345 1.007918 BFGS: 72 16:18:54 -472.660895 1.039828 BFGS: 73 16:18:54 -472.995347 1.048539 BFGS: 74 16:18:54 -473.346614 1.066483 BFGS: 75 16:18:55 -473.685143 1.035719 BFGS: 76 16:18:55 -474.037060 1.052629 BFGS: 77 16:18:55 -474.362832 0.973147 BFGS: 78 16:18:56 -474.708115 0.997500 BFGS: 79 16:18:56 -475.014300 0.897955 BFGS: 80 16:18:56 -475.338219 0.877923 BFGS: 81 16:18:57 -475.625193 0.811562 BFGS: 82 16:18:57 -475.925023 0.857854 BFGS: 83 16:18:57 -476.184459 0.751887 BFGS: 84 16:18:58 -476.459003 0.819897 BFGS: 85 16:18:58 -476.690635 0.700495 BFGS: 86 16:18:58 -476.936407 0.738501 BFGS: 87 16:18:59 -477.124001 0.597483 BFGS: 88 16:18:59 -477.309302 0.821229 BFGS: 89 16:18:59 -477.471887 0.891580 BFGS: 90 16:19:00 -477.650858 0.763771 BFGS: 91 16:19:00 -477.827102 0.619860 BFGS: 92 16:19:00 -477.999169 0.611716 BFGS: 93 16:19:01 -478.177834 0.614608 BFGS: 94 16:19:01 -478.346087 0.753163 BFGS: 95 16:19:02 -478.554416 0.633743 BFGS: 96 16:19:02 -478.749148 0.638552 BFGS: 97 16:19:02 -478.988404 0.633506 BFGS: 98 16:19:03 -479.204317 0.597709 BFGS: 99 16:19:03 -479.457622 0.660767 BFGS: 100 16:19:03 -479.705794 0.672471 BFGS: 101 16:19:04 -479.987558 0.711578 BFGS: 102 16:19:04 -480.232154 0.794135 BFGS: 103 16:19:04 -480.463489 0.821069 BFGS: 104 16:19:05 -480.656711 0.729696 BFGS: 105 16:19:05 -480.857252 0.727552 BFGS: 106 16:19:05 -481.046476 0.840775 BFGS: 107 16:19:06 -481.273104 0.980691 BFGS: 108 16:19:06 -481.431608 1.088104 BFGS: 109 16:19:06 -481.663859 1.693192 BFGS: 110 16:19:07 -481.875889 0.729166 BFGS: 111 16:19:07 -482.002851 0.676412 BFGS: 112 16:19:07 -482.141090 0.531461 BFGS: 113 16:19:08 -482.273132 0.602896 BFGS: 114 16:19:08 -482.406859 0.678688 BFGS: 115 16:19:09 -482.532055 0.696944 BFGS: 116 16:19:09 -482.655919 0.690648 BFGS: 117 16:19:10 -482.766147 0.632964 BFGS: 118 16:19:10 -482.852222 0.596585 BFGS: 119 16:19:10 -482.931154 0.562112 BFGS: 120 16:19:11 -482.996811 0.560223 BFGS: 121 16:19:11 -483.121001 0.397913 BFGS: 122 16:19:12 -483.302710 0.550375 BFGS: 123 16:19:12 -483.460501 0.471601 BFGS: 124 16:19:13 -483.629271 0.385580 BFGS: 125 16:19:13 -483.736176 0.438070 BFGS: 126 16:19:13 -483.807989 0.395919 BFGS: 127 16:19:14 -483.887390 0.515344 BFGS: 128 16:19:14 -483.971034 0.531060 BFGS: 129 16:19:15 -484.102306 0.580996 BFGS: 130 16:19:15 -484.236523 0.545801 BFGS: 131 16:19:15 -484.358452 0.562258 BFGS: 132 16:19:16 -484.470439 0.527673 BFGS: 133 16:19:16 -484.568395 0.512625 BFGS: 134 16:19:16 -484.660829 0.457207 BFGS: 135 16:19:17 -484.736826 0.422439 BFGS: 136 16:19:17 -484.815557 0.356719 BFGS: 137 16:19:17 -484.873414 0.306217 BFGS: 138 16:19:18 -484.937797 0.317978 BFGS: 139 16:19:18 -484.986569 0.310290 BFGS: 140 16:19:18 -485.040649 0.316127 BFGS: 141 16:19:19 -485.085064 0.299880 BFGS: 142 16:19:19 -485.137620 0.333864 BFGS: 143 16:19:19 -485.186280 0.331312 BFGS: 144 16:19:20 -485.245729 0.341717 BFGS: 145 16:19:20 -485.310985 0.351655 BFGS: 146 16:19:20 -485.391124 0.327681 BFGS: 147 16:19:21 -485.481611 0.338291 BFGS: 148 16:19:21 -485.585855 0.284979 BFGS: 149 16:19:22 -485.694832 0.428634 BFGS: 150 16:19:22 -485.744863 0.300850 BFGS: 151 16:19:23 -485.784265 0.443091 BFGS: 152 16:19:23 -485.811927 0.292727 BFGS: 153 16:19:24 -485.842512 0.241706 BFGS: 154 16:19:24 -485.861772 0.951095 BFGS: 155 16:19:25 -485.905935 0.554113 BFGS: 156 16:19:25 -485.949450 0.359015 BFGS: 157 16:19:25 -485.995155 0.249943 BFGS: 158 16:19:26 -486.036899 0.270490 BFGS: 159 16:19:26 -486.080445 0.324655 BFGS: 160 16:19:26 -486.099367 0.302374 BFGS: 161 16:19:27 -486.121278 0.328727 BFGS: 162 16:19:27 -486.142254 0.271429 BFGS: 163 16:19:28 -486.169171 0.289205 BFGS: 164 16:19:28 -486.203451 0.304562 BFGS: 165 16:19:28 -486.249257 0.307419 BFGS: 166 16:19:29 -486.284133 0.297148 BFGS: 167 16:19:29 -486.306911 0.294510 BFGS: 168 16:19:29 -486.327371 0.203568 BFGS: 169 16:19:30 -486.341015 0.236039 BFGS: 170 16:19:30 -486.355589 0.245257 BFGS: 171 16:19:31 -486.371239 0.252259 BFGS: 172 16:19:31 -486.396137 0.306871 BFGS: 173 16:19:31 -486.422880 0.304137 BFGS: 174 16:19:32 -486.451329 0.296625 BFGS: 175 16:19:32 -486.480219 0.285774 BFGS: 176 16:19:33 -486.511507 0.292424 BFGS: 177 16:19:33 -486.542147 0.295805 BFGS: 178 16:19:33 -486.574984 0.290208 BFGS: 179 16:19:34 -486.605830 0.279298 BFGS: 180 16:19:34 -486.638567 0.267227 BFGS: 181 16:19:34 -486.668021 0.255094 BFGS: 182 16:19:35 -486.699047 0.259516 BFGS: 183 16:19:35 -486.726247 0.233479 BFGS: 184 16:19:36 -486.754257 0.233620 BFGS: 185 16:19:36 -486.779766 0.221112 BFGS: 186 16:19:36 -486.804159 0.212815 BFGS: 187 16:19:37 -486.829314 0.194502 BFGS: 188 16:19:37 -486.851089 0.204099 BFGS: 189 16:19:37 -486.875763 0.203543 BFGS: 190 16:19:38 -486.896959 0.209906 BFGS: 191 16:19:38 -486.920668 0.210504 BFGS: 192 16:19:38 -486.941861 0.216858 BFGS: 193 16:19:39 -486.964664 0.218640 BFGS: 194 16:19:39 -486.985406 0.223504 BFGS: 195 16:19:39 -487.005276 0.445678 BFGS: 196 16:19:40 -487.024599 0.505165 BFGS: 197 16:19:40 -487.045985 0.514046 BFGS: 198 16:19:41 -487.066586 0.477570 BFGS: 199 16:19:41 -487.088020 0.441230 BFGS: 200 16:19:41 -487.107281 0.373614 BFGS: 201 16:19:42 -487.126887 0.327264 BFGS: 202 16:19:42 -487.143908 0.281195 BFGS: 203 16:19:43 -487.161182 0.284378 BFGS: 204 16:19:43 -487.176521 0.294752 BFGS: 205 16:19:43 -487.192389 0.296639 BFGS: 206 16:19:44 -487.208246 0.301503 BFGS: 207 16:19:44 -487.225186 0.302820 BFGS: 208 16:19:44 -487.243546 0.303770 BFGS: 209 16:19:45 -487.262870 0.304594 BFGS: 210 16:19:45 -487.284920 0.307066 BFGS: 211 16:19:46 -487.307316 0.306222 BFGS: 212 16:19:46 -487.333538 0.310874 BFGS: 213 16:19:46 -487.358677 0.311382 BFGS: 214 16:19:47 -487.389230 0.316021 BFGS: 215 16:19:47 -487.415069 0.340869 BFGS: 216 16:19:47 -487.450175 0.387738 BFGS: 217 16:19:48 -487.475075 0.441065 BFGS: 218 16:19:48 -487.508530 0.475904 BFGS: 219 16:19:48 -487.536039 0.512279 BFGS: 220 16:19:49 -487.566196 0.533686 BFGS: 221 16:19:49 -487.595408 0.548987 BFGS: 222 16:19:49 -487.624145 0.553788 BFGS: 223 16:19:50 -487.653072 0.553272 BFGS: 224 16:19:50 -487.680420 0.578944 BFGS: 225 16:19:50 -487.708158 0.571579 BFGS: 226 16:19:50 -487.733963 0.583373 BFGS: 227 16:19:51 -487.760298 0.562185 BFGS: 228 16:19:51 -487.784668 0.563523 BFGS: 229 16:19:51 -487.809723 0.532007 BFGS: 230 16:19:52 -487.832942 0.526104 BFGS: 231 16:19:52 -487.856934 0.488428 BFGS: 232 16:19:52 -487.879283 0.477762 BFGS: 233 16:19:52 -487.902427 0.437262 BFGS: 234 16:19:53 -487.924087 0.424082 BFGS: 235 16:19:53 -487.946571 0.382771 BFGS: 236 16:19:53 -487.967625 0.374895 BFGS: 237 16:19:54 -487.989576 0.377447 BFGS: 238 16:19:54 -488.010084 0.377628 BFGS: 239 16:19:54 -488.031533 0.380693 BFGS: 240 16:19:55 -488.051603 0.380361 BFGS: 241 16:19:55 -488.072517 0.383505 BFGS: 242 16:19:55 -488.092266 0.383045 BFGS: 243 16:19:56 -488.112661 0.385868 BFGS: 244 16:19:56 -488.132137 0.385501 BFGS: 245 16:19:56 -488.151874 0.387892 BFGS: 246 16:19:57 -488.169494 0.385861 BFGS: 247 16:19:57 -488.187296 0.427052 BFGS: 248 16:19:58 -488.204425 0.490295 BFGS: 249 16:19:58 -488.222881 0.543064 BFGS: 250 16:19:59 -488.241021 0.578934 BFGS: 251 16:19:59 -488.260420 0.613997 BFGS: 252 16:19:59 -488.279409 0.633332 BFGS: 253 16:20:00 -488.299673 0.657274 BFGS: 254 16:20:00 -488.319302 0.665426 BFGS: 255 16:20:01 -488.340256 0.681599 BFGS: 256 16:20:02 -488.360382 0.682528 BFGS: 257 16:20:02 -488.381804 0.692282 BFGS: 258 16:20:03 -488.402340 0.689214 BFGS: 259 16:20:03 -488.424038 0.693252 BFGS: 260 16:20:04 -488.444894 0.688420 BFGS: 261 16:20:04 -488.466751 0.687432 BFGS: 262 16:20:04 -488.487832 0.682564 BFGS: 263 16:20:05 -488.509733 0.676810 BFGS: 264 16:20:05 -488.531030 0.673470 BFGS: 265 16:20:06 -488.552794 0.663601 BFGS: 266 16:20:07 -488.574377 0.661437 BFGS: 267 16:20:07 -488.595942 0.649543 BFGS: 268 16:20:07 -488.617784 0.647463 BFGS: 269 16:20:08 -488.639188 0.633794 BFGS: 270 16:20:08 -488.661294 0.634000 BFGS: 271 16:20:08 -488.682435 0.614818 BFGS: 272 16:20:09 -488.704921 0.623723 BFGS: 273 16:20:09 -488.725823 0.597415 BFGS: 274 16:20:10 -488.748010 0.604458 BFGS: 275 16:20:10 -488.769521 0.588368 BFGS: 276 16:20:11 -488.791155 0.583637 BFGS: 277 16:20:11 -488.813101 0.579691 BFGS: 278 16:20:11 -488.834594 0.565807 BFGS: 279 16:20:12 -488.856633 0.568104 BFGS: 280 16:20:12 -488.878311 0.552444 BFGS: 281 16:20:12 -488.900178 0.553012 BFGS: 282 16:20:13 -488.922278 0.542569 BFGS: 283 16:20:13 -488.943871 0.537153 BFGS: 284 16:20:14 -488.966564 0.532607 BFGS: 285 16:20:14 -488.987736 0.521326 BFGS: 286 16:20:14 -489.011118 0.522746 BFGS: 287 16:20:15 -489.032076 0.508054 BFGS: 288 16:20:15 -489.055430 0.509311 BFGS: 289 16:20:15 -489.076911 0.497174 BFGS: 290 16:20:16 -489.099859 0.493721 BFGS: 291 16:20:16 -489.121920 0.485149 BFGS: 292 16:20:17 -489.144729 0.478013 BFGS: 293 16:20:17 -489.167192 0.472351 BFGS: 294 16:20:17 -489.190049 0.462170 BFGS: 295 16:20:18 -489.212809 0.459477 BFGS: 296 16:20:18 -489.235806 0.446004 BFGS: 297 16:20:19 -489.258806 0.446798 BFGS: 298 16:20:19 -489.281997 0.429677 BFGS: 299 16:20:20 -489.305196 0.433902 BFGS: 300 16:20:20 -489.328597 0.413932 BFGS: 301 16:20:21 -489.351896 0.418274 BFGS: 302 16:20:21 -489.375325 0.399658 BFGS: 303 16:20:22 -489.398627 0.401841 BFGS: 304 16:20:23 -489.421971 0.387596 BFGS: 305 16:20:23 -489.445333 0.385383 BFGS: 306 16:20:24 -489.468589 0.375534 BFGS: 307 16:20:24 -489.492062 0.369421 BFGS: 308 16:20:25 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-494.466042 0.023593 BFGS: 684 16:22:56 -494.466414 0.023182 BFGS: 685 16:22:56 -494.466624 0.022932 BFGS: 686 16:22:57 -494.466758 0.023433 BFGS: 687 16:22:57 -494.466858 0.024193 BFGS: 688 16:22:57 -494.467130 0.026437 BFGS: 689 16:22:57 -494.467482 0.029560 BFGS: 690 16:22:57 -494.467769 0.030531 BFGS: 691 16:22:58 -494.467990 0.028784 BFGS: 692 16:22:58 -494.468172 0.025994 BFGS: 693 16:22:58 -494.468461 0.024819 BFGS: 694 16:22:58 -494.468860 0.028888 BFGS: 695 16:22:58 -494.469321 0.028058 BFGS: 696 16:22:59 -494.469851 0.027348 BFGS: 697 16:22:59 -494.470559 0.025745 BFGS: 698 16:22:59 -494.471520 0.024860 BFGS: 699 16:22:59 -494.472317 0.030261 BFGS: 700 16:22:59 -494.472935 0.032227 BFGS: 701 16:22:59 -494.473488 0.037624 BFGS: 702 16:23:00 -494.474050 0.040075 BFGS: 703 16:23:00 -494.474660 0.042780 BFGS: 704 16:23:00 -494.475329 0.042675 BFGS: 705 16:23:00 -494.476067 0.045061 BFGS: 706 16:23:01 -494.476865 0.047295 BFGS: 707 16:23:02 -494.477698 0.047351 BFGS: 708 16:23:03 -494.478511 0.047030 BFGS: 709 16:23:03 -494.479202 0.043382 BFGS: 710 16:23:04 -494.479654 0.037000 BFGS: 711 16:23:04 -494.480172 0.037659 BFGS: 712 16:23:04 -494.480708 0.042375 BFGS: 713 16:23:04 -494.481431 0.036096 BFGS: 714 16:23:05 -494.482526 0.036869 BFGS: 715 16:23:05 -494.483839 0.038150 BFGS: 716 16:23:05 -494.484766 0.042561 BFGS: 717 16:23:06 -494.485572 0.045335 BFGS: 718 16:23:06 -494.486318 0.043557 BFGS: 719 16:23:06 -494.487008 0.039543 BFGS: 720 16:23:07 -494.487658 0.033145 BFGS: 721 16:23:07 -494.488293 0.025368 BFGS: 722 16:23:07 -494.488952 0.022754 BFGS: 723 16:23:08 -494.489679 0.027491 BFGS: 724 16:23:08 -494.490375 0.030223 BFGS: 725 16:23:08 -494.490910 0.028434 BFGS: 726 16:23:09 -494.491270 0.023338 BFGS: 727 16:23:09 -494.491521 0.019870 BFGS: 728 16:23:09 -494.491857 0.018240 BFGS: 729 16:23:10 -494.492327 0.019239 BFGS: 730 16:23:10 -494.492822 0.020940 BFGS: 731 16:23:10 -494.493150 0.020885 BFGS: 732 16:23:10 -494.493314 0.014809 BFGS: 733 16:23:10 -494.493415 0.014292 BFGS: 734 16:23:10 -494.493517 0.012175 BFGS: 735 16:23:11 -494.493639 0.010647 BFGS: 736 16:23:11 -494.493784 0.010117 BFGS: 737 16:23:11 -494.493939 0.014267 BFGS: 738 16:23:11 -494.494071 0.012333 BFGS: 739 16:23:11 -494.494170 0.017900 BFGS: 740 16:23:12 -494.494256 0.012974 BFGS: 741 16:23:12 -494.494356 0.019657 BFGS: 742 16:23:12 -494.494476 0.013694 BFGS: 743 16:23:12 -494.494607 0.023541 BFGS: 744 16:23:13 -494.494739 0.016947 BFGS: 745 16:23:13 -494.494868 0.015157 BFGS: 746 16:23:13 -494.494978 0.010573 BFGS: 747 16:23:13 -494.495051 0.010459 BFGS: 748 16:23:14 -494.495100 0.010151 BFGS: 749 16:23:14 -494.495146 0.011168 BFGS: 750 16:23:14 -494.495199 0.011306 BFGS: 751 16:23:14 -494.495259 0.012105 BFGS: 752 16:23:14 -494.495322 0.013541 BFGS: 753 16:23:14 -494.495397 0.016325 BFGS: 754 16:23:14 -494.495494 0.013637 BFGS: 755 16:23:15 -494.495609 0.013442 BFGS: 756 16:23:15 -494.495712 0.010079 BFGS: 757 16:23:15 -494.495786 0.011550 BFGS: 758 16:23:15 -494.495843 0.012931 BFGS: 759 16:23:15 -494.495894 0.014221 BFGS: 760 16:23:16 -494.495938 0.014212 BFGS: 761 16:23:16 -494.495971 0.013703 BFGS: 762 16:23:16 -494.496000 0.012787 BFGS: 763 16:23:16 -494.496040 0.011865 BFGS: 764 16:23:16 -494.496103 0.014296 BFGS: 765 16:23:16 -494.496191 0.016520 BFGS: 766 16:23:16 -494.496275 0.014647 BFGS: 767 16:23:17 -494.496326 0.011216 BFGS: 768 16:23:17 -494.496350 0.011411 BFGS: 769 16:23:17 -494.496369 0.011357 BFGS: 770 16:23:17 -494.496400 0.010902 BFGS: 771 16:23:17 -494.496464 0.016089 BFGS: 772 16:23:17 -494.496609 0.024188 BFGS: 773 16:23:17 -494.496926 0.032526 BFGS: 774 16:23:18 -494.497384 0.037005 BFGS: 775 16:23:18 -494.497847 0.035888 BFGS: 776 16:23:18 -494.498302 0.031975 BFGS: 777 16:23:18 -494.498717 0.025526 BFGS: 778 16:23:18 -494.499052 0.017376 BFGS: 779 16:23:18 -494.499263 0.009333 BFGS: 780 16:23:19 -494.499309 0.004007 BFGS: 781 16:23:19 -494.499313 0.004733 BFGS: 782 16:23:19 -494.499321 0.005673 BFGS: 783 16:23:19 -494.499327 0.006139 BFGS: 784 16:23:19 -494.499346 0.005919 BFGS: 785 16:23:19 -494.499374 0.006643 BFGS: 786 16:23:20 -494.499405 0.004379 BFGS: 787 16:23:20 -494.499422 0.003354 BFGS: 788 16:23:20 -494.499426 0.002292 BFGS: 789 16:23:20 -494.499427 0.001969 BFGS: 790 16:23:20 -494.499428 0.001724 BFGS: 791 16:23:20 -494.499428 0.001671 BFGS: 792 16:23:21 -494.499428 0.001646 BFGS: 793 16:23:21 -494.499428 0.001656 BFGS: 794 16:23:21 -494.499428 0.001665 BFGS: 795 16:23:21 -494.499429 0.001938 BFGS: 796 16:23:21 -494.499431 0.002611 BFGS: 797 16:23:21 -494.499436 0.003539 BFGS: 798 16:23:22 -494.499444 0.004022 BFGS: 799 16:23:22 -494.499453 0.003105 BFGS: 800 16:23:22 -494.499458 0.001353 BFGS: 801 16:23:22 -494.499460 0.000300 BFGS: 802 16:23:22 -494.499460 0.000225 BFGS: 803 16:23:22 -494.499460 0.000230 BFGS: 804 16:23:22 -494.499460 0.000226 BFGS: 805 16:23:23 -494.499460 0.000226 BFGS: 806 16:23:23 -494.499460 0.000226 BFGS: 807 16:23:23 -494.499460 0.000225 BFGS: 808 16:23:23 -494.499460 0.000225 BFGS: 809 16:23:23 -494.499460 0.000225 BFGS: 810 16:23:23 -494.499460 0.000225 BFGS: 811 16:23:23 -494.499460 0.000225 BFGS: 812 16:23:24 -494.499460 0.000225 BFGS: 813 16:23:24 -494.499460 0.000225 BFGS: 814 16:23:24 -494.499460 0.000225 BFGS: 815 16:23:25 -494.499460 0.000225 BFGS: 816 16:23:25 -494.499460 0.000225 BFGS: 817 16:23:25 -494.499460 0.000225 BFGS: 818 16:23:25 -494.499460 0.000225 BFGS: 819 16:23:25 -494.499460 0.000225 BFGS: 820 16:23:26 -494.499460 0.000225 BFGS: 821 16:23:26 -494.499460 0.000225 BFGS: 822 16:23:26 -494.499460 0.000302 BFGS: 823 16:23:26 -494.499460 0.000487 BFGS: 824 16:23:26 -494.499460 0.000769 BFGS: 825 16:23:26 -494.499460 0.001169 BFGS: 826 16:23:27 -494.499461 0.001348 BFGS: 827 16:23:27 -494.499461 0.001328 BFGS: 828 16:23:27 -494.499461 0.001148 BFGS: 829 16:23:27 -494.499462 0.000817 BFGS: 830 16:23:27 -494.499462 0.000334 BFGS: 831 16:23:28 -494.499462 0.000051 BFGS: 832 16:23:28 -494.499462 0.000015 BFGS: 833 16:23:28 -494.499462 0.000005 BFGS: 834 16:23:28 -494.499462 0.000002 BFGS: 835 16:23:28 -494.499462 0.000000 BFGS: 836 16:23:28 -494.499462 0.000000 BFGS: 837 16:23:29 -494.499462 0.000000 BFGS: 838 16:23:29 -494.499462 0.000000 BFGS: 839 16:23:29 -494.499462 0.000000 Minimization converged after 839 steps. Maximum force component: 5.664043501608589e-09 eV/Angstrom Maximum stress component: 8.34907874852936e-12 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 = [[1.24004730e-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 1.46910725e-02 6.37532453e-01] [6.94555089e-01 1.46910725e-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 2.71015545e-02 3.40046550e-01] [1.50751695e-01 2.71015545e-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 4.97798626e-01] [8.90828377e-01 9.93198877e-01 2.20137360e-03] [6.09171623e-01 4.93198877e-01 4.97798626e-01] [3.90828377e-01 4.93198877e-01 2.20137360e-03] [8.90828377e-01 6.80112339e-03 5.02201374e-01] [1.09171623e-01 6.80112339e-03 9.97798626e-01] [3.90828377e-01 5.06801123e-01 5.02201374e-01] [6.09171623e-01 5.06801123e-01 9.97798626e-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 6.86867353e-02] [9.36981483e-01 3.83233199e-01 4.31313265e-01] [6.30185167e-02 3.83233199e-01 6.86867353e-02] [2.24323820e-01 3.53083637e-02 6.53407699e-01] [7.75676180e-01 3.53083637e-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 6.58260446e-02] [7.86162246e-02 1.14430842e-01 4.34173955e-01] [9.21383775e-01 1.14430842e-01 6.58260446e-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 6.23174863e-01] [5.58355109e-01 9.16401880e-01 8.76825137e-01] [9.41644891e-01 4.16401880e-01 6.23174863e-01] [5.83551088e-02 4.16401880e-01 8.76825137e-01] [5.58355109e-01 8.35981196e-02 3.76825137e-01] [4.41644891e-01 8.35981196e-02 1.23174863e-01] [5.83551088e-02 5.83598120e-01 3.76825137e-01] [9.41644891e-01 5.83598120e-01 1.23174863e-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([[26.905932102569956, -1.0530946173804822e-18, 0.049173416800972994], [-9.63291297794543e-19, 15.75498328006263, -1.482966431601307e-17], [0.7936975294121735, -1.0948352021763997e-17, 11.118663089753293]]) forces = [[ 2.50502786e-29 -4.09706515e-10 3.85643703e-28] [ 2.50502786e-29 -4.09706515e-10 3.85643703e-28] [-2.50502786e-29 4.09706515e-10 -3.85643703e-28] [-2.50502786e-29 4.09706515e-10 -3.85643703e-28] [ 8.01971739e-10 -2.00491390e-10 5.45014846e-10] [-8.01971739e-10 -2.00491390e-10 -5.45014846e-10] [ 8.01971739e-10 -2.00491390e-10 5.45014846e-10] [-8.01971739e-10 -2.00491390e-10 -5.45014846e-10] [-8.01971739e-10 2.00491390e-10 -5.45014846e-10] [ 8.01971739e-10 2.00491390e-10 5.45014846e-10] [-8.01971739e-10 2.00491390e-10 -5.45014846e-10] [ 8.01971739e-10 2.00491390e-10 5.45014846e-10] [ 1.50155666e-09 -7.96420352e-10 -7.36217016e-10] [-1.50155666e-09 -7.96420352e-10 7.36217016e-10] [ 1.50155666e-09 -7.96420352e-10 -7.36217016e-10] [-1.50155666e-09 -7.96420352e-10 7.36217016e-10] [-1.50155666e-09 7.96420352e-10 7.36217016e-10] [ 1.50155666e-09 7.96420352e-10 -7.36217016e-10] [-1.50155666e-09 7.96420352e-10 7.36217016e-10] [ 1.50155666e-09 7.96420352e-10 -7.36217016e-10] [ 8.40209668e-10 4.75288389e-10 8.62720312e-10] [-8.40209668e-10 4.75288389e-10 -8.62720312e-10] [ 8.40209668e-10 4.75288389e-10 8.62720312e-10] [-8.40209668e-10 4.75288389e-10 -8.62720312e-10] [-8.40209668e-10 -4.75288389e-10 -8.62720312e-10] [ 8.40209668e-10 -4.75288389e-10 8.62720312e-10] [-8.40209668e-10 -4.75288389e-10 -8.62720312e-10] [ 8.40209668e-10 -4.75288389e-10 8.62720312e-10] [-1.40347253e-09 2.38902126e-09 -3.07734081e-10] [ 1.40347253e-09 2.38902126e-09 3.07734081e-10] [-1.40347253e-09 2.38902126e-09 -3.07734081e-10] [ 1.40347253e-09 2.38902126e-09 3.07734081e-10] [ 1.40347253e-09 -2.38902126e-09 3.07734081e-10] [-1.40347253e-09 -2.38902126e-09 -3.07734081e-10] [ 1.40347253e-09 -2.38902126e-09 3.07734081e-10] [-1.40347253e-09 -2.38902126e-09 -3.07734081e-10] [ 3.01531503e-09 -3.88514275e-09 6.27583118e-10] [-3.01531503e-09 -3.88514275e-09 -6.27583118e-10] [ 3.01531503e-09 -3.88514275e-09 6.27583118e-10] [-3.01531503e-09 -3.88514275e-09 -6.27583118e-10] [-3.01531503e-09 3.88514275e-09 -6.27583118e-10] [ 3.01531503e-09 3.88514275e-09 6.27583118e-10] [-3.01531503e-09 3.88514275e-09 -6.27583118e-10] [ 3.01531503e-09 3.88514275e-09 6.27583118e-10] [ 3.60356124e-10 -1.14698415e-09 3.70662584e-09] [-3.60356124e-10 -1.14698415e-09 -3.70662584e-09] [ 3.60356124e-10 -1.14698415e-09 3.70662584e-09] [-3.60356124e-10 -1.14698415e-09 -3.70662584e-09] [-3.60356124e-10 1.14698415e-09 -3.70662584e-09] [ 3.60356124e-10 1.14698415e-09 3.70662584e-09] [-3.60356124e-10 1.14698415e-09 -3.70662584e-09] [ 3.60356124e-10 1.14698415e-09 3.70662584e-09] [ 1.14874065e-09 3.41432647e-10 -6.41589205e-10] [-1.14874065e-09 3.41432647e-10 6.41589205e-10] [ 1.14874065e-09 3.41432647e-10 -6.41589205e-10] [-1.14874065e-09 3.41432647e-10 6.41589205e-10] [-1.14874065e-09 -3.41432647e-10 6.41589205e-10] [ 1.14874065e-09 -3.41432647e-10 -6.41589205e-10] [-1.14874065e-09 -3.41432647e-10 6.41589205e-10] [ 1.14874065e-09 -3.41432647e-10 -6.41589205e-10] [ 1.24225189e-09 2.39696318e-11 1.10555471e-09] [-1.24225189e-09 2.39696318e-11 -1.10555471e-09] [ 1.24225189e-09 2.39696318e-11 1.10555471e-09] [-1.24225189e-09 2.39696318e-11 -1.10555471e-09] [-1.24225189e-09 -2.39696318e-11 -1.10555471e-09] [ 1.24225189e-09 -2.39696318e-11 1.10555471e-09] [-1.24225189e-09 -2.39696318e-11 -1.10555471e-09] [ 1.24225189e-09 -2.39696318e-11 1.10555471e-09] [-5.66404350e-09 5.35957019e-09 3.35167924e-10] [ 5.66404350e-09 5.35957019e-09 -3.35167924e-10] [-5.66404350e-09 5.35957019e-09 3.35167924e-10] [ 5.66404350e-09 5.35957019e-09 -3.35167924e-10] [ 5.66404350e-09 -5.35957019e-09 -3.35167924e-10] [-5.66404350e-09 -5.35957019e-09 3.35167924e-10] [ 5.66404350e-09 -5.35957019e-09 -3.35167924e-10] [-5.66404350e-09 -5.35957019e-09 3.35167924e-10] [-2.17133512e-09 -2.41287137e-09 -7.44843106e-10] [ 2.17133512e-09 -2.41287137e-09 7.44843106e-10] [-2.17133512e-09 -2.41287137e-09 -7.44843106e-10] [ 2.17133512e-09 -2.41287137e-09 7.44843106e-10] [ 2.17133512e-09 2.41287137e-09 7.44843106e-10] [-2.17133512e-09 2.41287137e-09 -7.44843106e-10] [ 2.17133512e-09 2.41287137e-09 7.44843106e-10] [-2.17133512e-09 2.41287137e-09 -7.44843106e-10] [ 3.92751662e-10 -3.67322174e-10 7.06411985e-11] [-3.92751662e-10 -3.67322174e-10 -7.06411985e-11] [ 3.92751662e-10 -3.67322174e-10 7.06411985e-11] [-3.92751662e-10 -3.67322174e-10 -7.06411985e-11] [-3.92751662e-10 3.67322174e-10 -7.06411985e-11] [ 3.92751662e-10 3.67322174e-10 7.06411985e-11] [-3.92751662e-10 3.67322174e-10 -7.06411985e-11] [ 3.92751662e-10 3.67322174e-10 7.06411985e-11] [-9.26596807e-10 -4.23632379e-10 -4.63025089e-10] [ 9.26596807e-10 -4.23632379e-10 4.63025089e-10] [-9.26596807e-10 -4.23632379e-10 -4.63025089e-10] [ 9.26596807e-10 -4.23632379e-10 4.63025089e-10] [ 9.26596807e-10 4.23632379e-10 4.63025089e-10] [-9.26596807e-10 4.23632379e-10 -4.63025089e-10] [ 9.26596807e-10 4.23632379e-10 4.63025089e-10] [-9.26596807e-10 4.23632379e-10 -4.63025089e-10] [-1.79885167e-09 2.20991458e-10 -2.46535366e-09] [ 1.79885167e-09 2.20991458e-10 2.46535366e-09] [-1.79885167e-09 2.20991458e-10 -2.46535366e-09] [ 1.79885167e-09 2.20991458e-10 2.46535366e-09] [ 1.79885167e-09 -2.20991458e-10 2.46535366e-09] [-1.79885167e-09 -2.20991458e-10 -2.46535366e-09] [ 1.79885167e-09 -2.20991458e-10 2.46535366e-09] [-1.79885167e-09 -2.20991458e-10 -2.46535366e-09] [-1.25418109e-09 2.60864878e-10 1.60276853e-09] [ 1.25418109e-09 2.60864878e-10 -1.60276853e-09] [-1.25418109e-09 2.60864878e-10 1.60276853e-09] [ 1.25418109e-09 2.60864878e-10 -1.60276853e-09] [ 1.25418109e-09 -2.60864878e-10 -1.60276853e-09] [-1.25418109e-09 -2.60864878e-10 1.60276853e-09] [ 1.25418109e-09 -2.60864878e-10 -1.60276853e-09] [-1.25418109e-09 -2.60864878e-10 1.60276853e-09] [ 1.34461199e-09 2.83118134e-09 -1.54652998e-09] [-1.34461199e-09 2.83118134e-09 1.54652998e-09] [ 1.34461199e-09 2.83118134e-09 -1.54652998e-09] [-1.34461199e-09 2.83118134e-09 1.54652998e-09] [-1.34461199e-09 -2.83118134e-09 1.54652998e-09] [ 1.34461199e-09 -2.83118134e-09 -1.54652998e-09] [-1.34461199e-09 -2.83118134e-09 1.54652998e-09] [ 1.34461199e-09 -2.83118134e-09 -1.54652998e-09] [ 3.81659377e-09 -3.09818345e-09 -1.36367126e-09] [-3.81659377e-09 -3.09818345e-09 1.36367126e-09] [ 3.81659377e-09 -3.09818345e-09 -1.36367126e-09] [-3.81659377e-09 -3.09818345e-09 1.36367126e-09] [-3.81659377e-09 3.09818345e-09 1.36367126e-09] [ 3.81659377e-09 3.09818345e-09 -1.36367126e-09] [-3.81659377e-09 3.09818345e-09 1.36367126e-09] [ 3.81659377e-09 3.09818345e-09 -1.36367126e-09] [ 2.01563145e-09 -4.63619706e-10 3.95142510e-10] [-2.01563145e-09 -4.63619706e-10 -3.95142510e-10] [ 2.01563145e-09 -4.63619706e-10 3.95142510e-10] [-2.01563145e-09 -4.63619706e-10 -3.95142510e-10] [-2.01563145e-09 4.63619706e-10 -3.95142510e-10] [ 2.01563145e-09 4.63619706e-10 3.95142510e-10] [-2.01563145e-09 4.63619706e-10 -3.95142510e-10] [ 2.01563145e-09 4.63619706e-10 3.95142510e-10] [-1.16267096e-09 -1.74869309e-09 8.61009928e-10] [ 1.16267096e-09 -1.74869309e-09 -8.61009928e-10] [-1.16267096e-09 -1.74869309e-09 8.61009928e-10] [ 1.16267096e-09 -1.74869309e-09 -8.61009928e-10] [ 1.16267096e-09 1.74869309e-09 -8.61009928e-10] [-1.16267096e-09 1.74869309e-09 8.61009928e-10] [ 1.16267096e-09 1.74869309e-09 -8.61009928e-10] [-1.16267096e-09 1.74869309e-09 8.61009928e-10] [ 7.62036421e-10 1.93927721e-09 -2.15808606e-10] [-7.62036421e-10 1.93927721e-09 2.15808606e-10] [ 7.62036421e-10 1.93927721e-09 -2.15808606e-10] [-7.62036421e-10 1.93927721e-09 2.15808606e-10] [-7.62036421e-10 -1.93927721e-09 2.15808606e-10] [ 7.62036421e-10 -1.93927721e-09 -2.15808606e-10] [-7.62036421e-10 -1.93927721e-09 2.15808606e-10] [ 7.62036421e-10 -1.93927721e-09 -2.15808606e-10] [ 1.28316349e-09 2.80124136e-10 5.80920413e-10] [-1.28316349e-09 2.80124136e-10 -5.80920413e-10] [ 1.28316349e-09 2.80124136e-10 5.80920413e-10] [-1.28316349e-09 2.80124136e-10 -5.80920413e-10] [-1.28316349e-09 -2.80124136e-10 -5.80920413e-10] [ 1.28316349e-09 -2.80124136e-10 5.80920413e-10] [-1.28316349e-09 -2.80124136e-10 -5.80920413e-10] [ 1.28316349e-09 -2.80124136e-10 5.80920413e-10]] stress = [-5.97133467e-12 -3.27179366e-12 -8.34907875e-12 2.84116243e-31 4.75297004e-12 -2.94233006e-31] energy per atom = -3.015240622693171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0