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 16:10:11 -269.411456 14.3457 BFGS: 1 16:10:11 -276.724833 13.9237 BFGS: 2 16:10:11 -282.290103 13.5460 BFGS: 3 16:10:12 -291.317265 14.4110 BFGS: 4 16:10:12 -301.779791 14.2619 BFGS: 5 16:10:12 -312.122453 13.5067 BFGS: 6 16:10:13 -321.292050 12.3672 BFGS: 7 16:10:13 -330.076479 11.2214 BFGS: 8 16:10:14 -338.798929 10.0692 BFGS: 9 16:10:14 -347.147327 8.7780 BFGS: 10 16:10:14 -355.205503 8.5102 BFGS: 11 16:10:15 -363.147690 8.2577 BFGS: 12 16:10:15 -371.137989 7.9748 BFGS: 13 16:10:15 -379.036662 8.3697 BFGS: 14 16:10:15 -386.341094 7.7141 BFGS: 15 16:10:15 -393.303126 7.1120 BFGS: 16 16:10:15 -400.163657 6.5266 BFGS: 17 16:10:15 -406.733551 5.7876 BFGS: 18 16:10:15 -413.095987 5.0311 BFGS: 19 16:10:16 -419.050739 4.0288 BFGS: 20 16:10:16 -424.518078 4.2821 BFGS: 21 16:10:16 -429.571767 5.1638 BFGS: 22 16:10:16 -433.825742 2.9453 BFGS: 23 16:10:16 -435.998003 1.7732 BFGS: 24 16:10:16 -437.050578 2.0047 BFGS: 25 16:10:17 -438.904870 4.4420 BFGS: 26 16:10:17 -440.659714 6.3633 BFGS: 27 16:10:18 -442.022121 6.7987 BFGS: 28 16:10:18 -443.337596 4.9901 BFGS: 29 16:10:18 -445.496641 4.2602 BFGS: 30 16:10:19 -448.443413 2.1815 BFGS: 31 16:10:19 -450.327251 1.8470 BFGS: 32 16:10:20 -451.654922 2.2680 BFGS: 33 16:10:20 -452.738547 2.3338 BFGS: 34 16:10:20 -453.919940 1.6246 BFGS: 35 16:10:21 -454.932078 2.6147 BFGS: 36 16:10:21 -455.987960 3.6100 BFGS: 37 16:10:21 -456.850758 4.4101 BFGS: 38 16:10:22 -458.422729 3.8304 BFGS: 39 16:10:22 -460.020862 2.9772 BFGS: 40 16:10:22 -460.801876 3.8915 BFGS: 41 16:10:23 -461.813557 1.2978 BFGS: 42 16:10:23 -462.293876 1.2503 BFGS: 43 16:10:23 -462.870240 1.3766 BFGS: 44 16:10:24 -463.290367 1.4846 BFGS: 45 16:10:24 -463.847297 1.5209 BFGS: 46 16:10:24 -464.437150 1.5559 BFGS: 47 16:10:25 -464.921769 1.5529 BFGS: 48 16:10:25 -465.378258 1.5239 BFGS: 49 16:10:25 -465.831264 1.5088 BFGS: 50 16:10:26 -466.257374 1.4726 BFGS: 51 16:10:26 -466.673480 1.4440 BFGS: 52 16:10:26 -467.068045 1.3996 BFGS: 53 16:10:27 -467.446260 1.3581 BFGS: 54 16:10:27 -467.802955 1.2727 BFGS: 55 16:10:27 -468.131028 1.1935 BFGS: 56 16:10:28 -468.414426 1.2758 BFGS: 57 16:10:28 -468.685644 1.2883 BFGS: 58 16:10:28 -468.929954 1.2642 BFGS: 59 16:10:29 -469.163588 1.2103 BFGS: 60 16:10:29 -469.385707 1.1012 BFGS: 61 16:10:29 -469.609594 0.9689 BFGS: 62 16:10:30 -469.825217 0.8829 BFGS: 63 16:10:30 -470.053682 0.9011 BFGS: 64 16:10:30 -470.277002 0.9454 BFGS: 65 16:10:31 -470.522543 0.9303 BFGS: 66 16:10:31 -470.788391 0.9243 BFGS: 67 16:10:31 -471.066013 0.9113 BFGS: 68 16:10:32 -471.368045 0.8904 BFGS: 69 16:10:32 -471.669403 0.9086 BFGS: 70 16:10:32 -471.998359 0.9547 BFGS: 71 16:10:33 -472.316345 1.0079 BFGS: 72 16:10:33 -472.660895 1.0398 BFGS: 73 16:10:34 -472.995347 1.0485 BFGS: 74 16:10:34 -473.346614 1.0665 BFGS: 75 16:10:34 -473.685143 1.0357 BFGS: 76 16:10:35 -474.037060 1.0526 BFGS: 77 16:10:35 -474.362831 0.9731 BFGS: 78 16:10:35 -474.708115 0.9975 BFGS: 79 16:10:36 -475.014300 0.8980 BFGS: 80 16:10:36 -475.338219 0.8779 BFGS: 81 16:10:36 -475.625193 0.8116 BFGS: 82 16:10:37 -475.925023 0.8579 BFGS: 83 16:10:37 -476.184459 0.7519 BFGS: 84 16:10:37 -476.459003 0.8199 BFGS: 85 16:10:38 -476.690635 0.7005 BFGS: 86 16:10:38 -476.936407 0.7385 BFGS: 87 16:10:38 -477.124001 0.5975 BFGS: 88 16:10:39 -477.309302 0.8212 BFGS: 89 16:10:39 -477.471887 0.8916 BFGS: 90 16:10:39 -477.650858 0.7638 BFGS: 91 16:10:40 -477.827102 0.6199 BFGS: 92 16:10:40 -477.999169 0.6117 BFGS: 93 16:10:40 -478.177834 0.6146 BFGS: 94 16:10:41 -478.346087 0.7532 BFGS: 95 16:10:41 -478.554416 0.6337 BFGS: 96 16:10:41 -478.749148 0.6386 BFGS: 97 16:10:42 -478.988404 0.6335 BFGS: 98 16:10:42 -479.204317 0.5977 BFGS: 99 16:10:42 -479.457622 0.6608 BFGS: 100 16:10:42 -479.705794 0.6725 BFGS: 101 16:10:43 -479.987558 0.7116 BFGS: 102 16:10:43 -480.232153 0.7941 BFGS: 103 16:10:43 -480.463489 0.8211 BFGS: 104 16:10:44 -480.656711 0.7297 BFGS: 105 16:10:44 -480.857252 0.7276 BFGS: 106 16:10:44 -481.046476 0.8408 BFGS: 107 16:10:45 -481.273104 0.9807 BFGS: 108 16:10:45 -481.431608 1.0881 BFGS: 109 16:10:45 -481.663859 1.6932 BFGS: 110 16:10:46 -481.875889 0.7292 BFGS: 111 16:10:46 -482.002851 0.6764 BFGS: 112 16:10:46 -482.141090 0.5315 BFGS: 113 16:10:47 -482.273132 0.6029 BFGS: 114 16:10:47 -482.406859 0.6787 BFGS: 115 16:10:47 -482.532055 0.6969 BFGS: 116 16:10:48 -482.655919 0.6906 BFGS: 117 16:10:48 -482.766147 0.6330 BFGS: 118 16:10:48 -482.852222 0.5966 BFGS: 119 16:10:48 -482.931154 0.5621 BFGS: 120 16:10:49 -482.996811 0.5602 BFGS: 121 16:10:49 -483.121001 0.3979 BFGS: 122 16:10:49 -483.302709 0.5504 BFGS: 123 16:10:50 -483.460501 0.4716 BFGS: 124 16:10:50 -483.629271 0.3856 BFGS: 125 16:10:50 -483.736175 0.4381 BFGS: 126 16:10:51 -483.807989 0.3959 BFGS: 127 16:10:51 -483.887390 0.5153 BFGS: 128 16:10:51 -483.971033 0.5311 BFGS: 129 16:10:51 -484.102306 0.5810 BFGS: 130 16:10:52 -484.236522 0.5458 BFGS: 131 16:10:52 -484.358452 0.5623 BFGS: 132 16:10:52 -484.470438 0.5277 BFGS: 133 16:10:53 -484.568394 0.5126 BFGS: 134 16:10:53 -484.660829 0.4572 BFGS: 135 16:10:53 -484.736826 0.4224 BFGS: 136 16:10:54 -484.815557 0.3567 BFGS: 137 16:10:54 -484.873414 0.3062 BFGS: 138 16:10:54 -484.937797 0.3180 BFGS: 139 16:10:54 -484.986569 0.3103 BFGS: 140 16:10:55 -485.040649 0.3161 BFGS: 141 16:10:55 -485.085063 0.2999 BFGS: 142 16:10:55 -485.137619 0.3339 BFGS: 143 16:10:56 -485.186279 0.3313 BFGS: 144 16:10:56 -485.245729 0.3417 BFGS: 145 16:10:56 -485.310983 0.3517 BFGS: 146 16:10:57 -485.391123 0.3277 BFGS: 147 16:10:57 -485.481609 0.3383 BFGS: 148 16:10:57 -485.585853 0.2850 BFGS: 149 16:10:57 -485.694830 0.4286 BFGS: 150 16:10:58 -485.744862 0.3009 BFGS: 151 16:10:58 -485.784264 0.4431 BFGS: 152 16:10:59 -485.811927 0.2927 BFGS: 153 16:10:59 -485.842512 0.2417 BFGS: 154 16:11:00 -485.861770 0.9512 BFGS: 155 16:11:00 -485.905935 0.5541 BFGS: 156 16:11:00 -485.949450 0.3590 BFGS: 157 16:11:01 -485.995153 0.2499 BFGS: 158 16:11:01 -486.036896 0.2705 BFGS: 159 16:11:01 -486.080443 0.3247 BFGS: 160 16:11:02 -486.099366 0.3024 BFGS: 161 16:11:02 -486.121275 0.3287 BFGS: 162 16:11:02 -486.142252 0.2714 BFGS: 163 16:11:03 -486.169170 0.2892 BFGS: 164 16:11:03 -486.203447 0.3046 BFGS: 165 16:11:03 -486.249252 0.3074 BFGS: 166 16:11:04 -486.284130 0.2972 BFGS: 167 16:11:04 -486.306909 0.2945 BFGS: 168 16:11:04 -486.327370 0.2036 BFGS: 169 16:11:05 -486.341014 0.2360 BFGS: 170 16:11:05 -486.355588 0.2453 BFGS: 171 16:11:05 -486.371238 0.2523 BFGS: 172 16:11:05 -486.396133 0.3069 BFGS: 173 16:11:06 -486.422875 0.3041 BFGS: 174 16:11:06 -486.451323 0.2966 BFGS: 175 16:11:06 -486.480213 0.2858 BFGS: 176 16:11:06 -486.511501 0.2924 BFGS: 177 16:11:07 -486.542142 0.2958 BFGS: 178 16:11:07 -486.574979 0.2902 BFGS: 179 16:11:07 -486.605825 0.2793 BFGS: 180 16:11:08 -486.638562 0.2672 BFGS: 181 16:11:08 -486.668016 0.2551 BFGS: 182 16:11:08 -486.699042 0.2595 BFGS: 183 16:11:08 -486.726241 0.2335 BFGS: 184 16:11:08 -486.754252 0.2336 BFGS: 185 16:11:08 -486.779761 0.2211 BFGS: 186 16:11:09 -486.804155 0.2128 BFGS: 187 16:11:09 -486.829310 0.1945 BFGS: 188 16:11:09 -486.851085 0.2041 BFGS: 189 16:11:09 -486.875761 0.2035 BFGS: 190 16:11:09 -486.896956 0.2099 BFGS: 191 16:11:10 -486.920666 0.2105 BFGS: 192 16:11:10 -486.941859 0.2169 BFGS: 193 16:11:10 -486.964662 0.2186 BFGS: 194 16:11:10 -486.985403 0.2235 BFGS: 195 16:11:11 -487.005275 0.4455 BFGS: 196 16:11:11 -487.024597 0.5051 BFGS: 197 16:11:11 -487.045982 0.5140 BFGS: 198 16:11:11 -487.066581 0.4775 BFGS: 199 16:11:12 -487.088015 0.4412 BFGS: 200 16:11:12 -487.107275 0.3736 BFGS: 201 16:11:12 -487.126881 0.3273 BFGS: 202 16:11:12 -487.143903 0.2812 BFGS: 203 16:11:12 -487.161177 0.2844 BFGS: 204 16:11:13 -487.176516 0.2948 BFGS: 205 16:11:13 -487.192384 0.2966 BFGS: 206 16:11:13 -487.208242 0.3015 BFGS: 207 16:11:13 -487.225181 0.3028 BFGS: 208 16:11:13 -487.243542 0.3038 BFGS: 209 16:11:14 -487.262865 0.3046 BFGS: 210 16:11:14 -487.284914 0.3071 BFGS: 211 16:11:14 -487.307309 0.3062 BFGS: 212 16:11:14 -487.333531 0.3109 BFGS: 213 16:11:15 -487.358668 0.3114 BFGS: 214 16:11:15 -487.389222 0.3160 BFGS: 215 16:11:15 -487.415062 0.3408 BFGS: 216 16:11:15 -487.450168 0.3877 BFGS: 217 16:11:15 -487.475070 0.4410 BFGS: 218 16:11:16 -487.508528 0.4759 BFGS: 219 16:11:16 -487.536038 0.5122 BFGS: 220 16:11:16 -487.566198 0.5336 BFGS: 221 16:11:17 -487.595412 0.5489 BFGS: 222 16:11:17 -487.624152 0.5538 BFGS: 223 16:11:17 -487.653080 0.5532 BFGS: 224 16:11:18 -487.680430 0.5789 BFGS: 225 16:11:18 -487.708169 0.5715 BFGS: 226 16:11:18 -487.733975 0.5833 BFGS: 227 16:11:19 -487.760310 0.5621 BFGS: 228 16:11:19 -487.784681 0.5635 BFGS: 229 16:11:19 -487.809736 0.5320 BFGS: 230 16:11:19 -487.832955 0.5261 BFGS: 231 16:11:20 -487.856946 0.4884 BFGS: 232 16:11:20 -487.879294 0.4777 BFGS: 233 16:11:20 -487.902438 0.4372 BFGS: 234 16:11:21 -487.924097 0.4240 BFGS: 235 16:11:21 -487.946580 0.3827 BFGS: 236 16:11:21 -487.967633 0.3749 BFGS: 237 16:11:21 -487.989583 0.3774 BFGS: 238 16:11:22 -488.010090 0.3776 BFGS: 239 16:11:22 -488.031538 0.3807 BFGS: 240 16:11:22 -488.051608 0.3804 BFGS: 241 16:11:23 -488.072521 0.3835 BFGS: 242 16:11:23 -488.092270 0.3830 BFGS: 243 16:11:23 -488.112664 0.3859 BFGS: 244 16:11:23 -488.132140 0.3855 BFGS: 245 16:11:24 -488.151874 0.3879 BFGS: 246 16:11:24 -488.169494 0.3859 BFGS: 247 16:11:24 -488.187297 0.4271 BFGS: 248 16:11:25 -488.204427 0.4903 BFGS: 249 16:11:25 -488.222884 0.5431 BFGS: 250 16:11:25 -488.241025 0.5789 BFGS: 251 16:11:26 -488.260425 0.6140 BFGS: 252 16:11:26 -488.279414 0.6333 BFGS: 253 16:11:26 -488.299679 0.6572 BFGS: 254 16:11:27 -488.319308 0.6653 BFGS: 255 16:11:27 -488.340263 0.6815 BFGS: 256 16:11:27 -488.360387 0.6824 BFGS: 257 16:11:28 -488.381810 0.6922 BFGS: 258 16:11:28 -488.402345 0.6891 BFGS: 259 16:11:28 -488.424043 0.6931 BFGS: 260 16:11:29 -488.444899 0.6884 BFGS: 261 16:11:29 -488.466753 0.6873 BFGS: 262 16:11:29 -488.487838 0.6826 BFGS: 263 16:11:29 -488.509731 0.6766 BFGS: 264 16:11:30 -488.531037 0.6735 BFGS: 265 16:11:30 -488.552787 0.6633 BFGS: 266 16:11:31 -488.574386 0.6616 BFGS: 267 16:11:31 -488.595930 0.6492 BFGS: 268 16:11:31 -488.617798 0.6478 BFGS: 269 16:11:32 -488.639163 0.6333 BFGS: 270 16:11:32 -488.661325 0.6348 BFGS: 271 16:11:32 -488.682386 0.6139 BFGS: 272 16:11:33 -488.704900 0.6243 BFGS: 273 16:11:33 -488.725861 0.5992 BFGS: 274 16:11:33 -488.747904 0.6032 BFGS: 275 16:11:34 -488.769514 0.5889 BFGS: 276 16:11:34 -488.791086 0.5831 BFGS: 277 16:11:34 -488.813083 0.5799 BFGS: 278 16:11:35 -488.834536 0.5656 BFGS: 279 16:11:35 -488.856617 0.5683 BFGS: 280 16:11:35 -488.878261 0.5523 BFGS: 281 16:11:36 -488.900157 0.5532 BFGS: 282 16:11:36 -488.922234 0.5424 BFGS: 283 16:11:36 -488.943845 0.5373 BFGS: 284 16:11:37 -488.966522 0.5324 BFGS: 285 16:11:37 -488.987709 0.5214 BFGS: 286 16:11:37 -489.011080 0.5225 BFGS: 287 16:11:38 -489.032046 0.5081 BFGS: 288 16:11:38 -489.055404 0.5091 BFGS: 289 16:11:38 -489.076881 0.4971 BFGS: 290 16:11:38 -489.099840 0.4935 BFGS: 291 16:11:39 -489.121895 0.4851 BFGS: 292 16:11:39 -489.144714 0.4778 BFGS: 293 16:11:39 -489.167172 0.4723 BFGS: 294 16:11:40 -489.190036 0.4620 BFGS: 295 16:11:40 -489.212793 0.4595 BFGS: 296 16:11:40 -489.235793 0.4458 BFGS: 297 16:11:40 -489.258794 0.4469 BFGS: 298 16:11:41 -489.281983 0.4295 BFGS: 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0.0339 BFGS: 668 16:12:48 -494.457164 0.0362 BFGS: 669 16:12:48 -494.458276 0.0359 BFGS: 670 16:12:48 -494.459273 0.0351 BFGS: 671 16:12:48 -494.460203 0.0334 BFGS: 672 16:12:48 -494.461048 0.0317 BFGS: 673 16:12:49 -494.461830 0.0295 BFGS: 674 16:12:49 -494.462527 0.0275 BFGS: 675 16:12:49 -494.463159 0.0289 BFGS: 676 16:12:49 -494.463704 0.0266 BFGS: 677 16:12:49 -494.464187 0.0321 BFGS: 678 16:12:49 -494.464594 0.0246 BFGS: 679 16:12:49 -494.464930 0.0419 BFGS: 680 16:12:49 -494.465308 0.0242 BFGS: 681 16:12:50 -494.465835 0.0266 BFGS: 682 16:12:50 -494.466153 0.0228 BFGS: 683 16:12:50 -494.466380 0.0223 BFGS: 684 16:12:50 -494.466544 0.0235 BFGS: 685 16:12:50 -494.466670 0.0264 BFGS: 686 16:12:50 -494.466998 0.0307 BFGS: 687 16:12:50 -494.467399 0.0341 BFGS: 688 16:12:50 -494.467620 0.0333 BFGS: 689 16:12:51 -494.467790 0.0293 BFGS: 690 16:12:51 -494.467912 0.0261 BFGS: 691 16:12:51 -494.468170 0.0216 BFGS: 692 16:12:51 -494.468566 0.0230 BFGS: 693 16:12:51 -494.469025 0.0219 BFGS: 694 16:12:51 -494.469469 0.0223 BFGS: 695 16:12:51 -494.469967 0.0229 BFGS: 696 16:12:51 -494.470538 0.0266 BFGS: 697 16:12:51 -494.471144 0.0321 BFGS: 698 16:12:52 -494.471915 0.0445 BFGS: 699 16:12:52 -494.472583 0.0451 BFGS: 700 16:12:52 -494.473247 0.0442 BFGS: 701 16:12:52 -494.473936 0.0431 BFGS: 702 16:12:52 -494.474647 0.0474 BFGS: 703 16:12:52 -494.475370 0.0497 BFGS: 704 16:12:52 -494.476088 0.0486 BFGS: 705 16:12:52 -494.476723 0.0422 BFGS: 706 16:12:53 -494.477117 0.0351 BFGS: 707 16:12:53 -494.477791 0.0411 BFGS: 708 16:12:53 -494.478389 0.0365 BFGS: 709 16:12:53 -494.479074 0.0234 BFGS: 710 16:12:53 -494.479877 0.0325 BFGS: 711 16:12:53 -494.480737 0.0338 BFGS: 712 16:12:53 -494.481593 0.0369 BFGS: 713 16:12:53 -494.482375 0.0390 BFGS: 714 16:12:54 -494.483219 0.0457 BFGS: 715 16:12:54 -494.484150 0.0520 BFGS: 716 16:12:54 -494.485178 0.0547 BFGS: 717 16:12:54 -494.486271 0.0553 BFGS: 718 16:12:54 -494.487423 0.0510 BFGS: 719 16:12:54 -494.488568 0.0429 BFGS: 720 16:12:54 -494.489546 0.0300 BFGS: 721 16:12:54 -494.490230 0.0235 BFGS: 722 16:12:54 -494.490591 0.0203 BFGS: 723 16:12:55 -494.491081 0.0201 BFGS: 724 16:12:55 -494.491438 0.0208 BFGS: 725 16:12:55 -494.491960 0.0273 BFGS: 726 16:12:55 -494.492543 0.0256 BFGS: 727 16:12:55 -494.493039 0.0286 BFGS: 728 16:12:55 -494.493263 0.0209 BFGS: 729 16:12:55 -494.493404 0.0216 BFGS: 730 16:12:55 -494.493571 0.0165 BFGS: 731 16:12:56 -494.493649 0.0281 BFGS: 732 16:12:56 -494.493784 0.0140 BFGS: 733 16:12:56 -494.493862 0.0099 BFGS: 734 16:12:56 -494.493915 0.0107 BFGS: 735 16:12:56 -494.494000 0.0145 BFGS: 736 16:12:56 -494.494153 0.0152 BFGS: 737 16:12:56 -494.494382 0.0171 BFGS: 738 16:12:56 -494.494630 0.0153 BFGS: 739 16:12:57 -494.494806 0.0181 BFGS: 740 16:12:57 -494.494901 0.0117 BFGS: 741 16:12:57 -494.494966 0.0109 BFGS: 742 16:12:57 -494.495033 0.0106 BFGS: 743 16:12:57 -494.495109 0.0104 BFGS: 744 16:12:57 -494.495197 0.0144 BFGS: 745 16:12:57 -494.495290 0.0128 BFGS: 746 16:12:57 -494.495369 0.0119 BFGS: 747 16:12:58 -494.495426 0.0105 BFGS: 748 16:12:58 -494.495475 0.0101 BFGS: 749 16:12:58 -494.495529 0.0101 BFGS: 750 16:12:58 -494.495591 0.0096 BFGS: 751 16:12:58 -494.495647 0.0092 BFGS: 752 16:12:58 -494.495692 0.0098 BFGS: 753 16:12:58 -494.495736 0.0104 BFGS: 754 16:12:58 -494.495790 0.0109 BFGS: 755 16:12:59 -494.495863 0.0111 BFGS: 756 16:12:59 -494.495946 0.0125 BFGS: 757 16:12:59 -494.496022 0.0143 BFGS: 758 16:12:59 -494.496074 0.0140 BFGS: 759 16:12:59 -494.496112 0.0140 BFGS: 760 16:12:59 -494.496149 0.0127 BFGS: 761 16:12:59 -494.496198 0.0120 BFGS: 762 16:12:59 -494.496267 0.0142 BFGS: 763 16:13:00 -494.496355 0.0106 BFGS: 764 16:13:00 -494.496447 0.0107 BFGS: 765 16:13:00 -494.496524 0.0114 BFGS: 766 16:13:00 -494.496578 0.0115 BFGS: 767 16:13:00 -494.496613 0.0113 BFGS: 768 16:13:00 -494.496639 0.0107 BFGS: 769 16:13:00 -494.496667 0.0101 BFGS: 770 16:13:00 -494.496709 0.0140 BFGS: 771 16:13:01 -494.496784 0.0219 BFGS: 772 16:13:01 -494.496925 0.0309 BFGS: 773 16:13:01 -494.497177 0.0394 BFGS: 774 16:13:01 -494.497521 0.0408 BFGS: 775 16:13:01 -494.497930 0.0337 BFGS: 776 16:13:01 -494.498286 0.0177 BFGS: 777 16:13:01 -494.498490 0.0113 BFGS: 778 16:13:01 -494.498558 0.0081 BFGS: 779 16:13:01 -494.498601 0.0094 BFGS: 780 16:13:02 -494.498635 0.0089 BFGS: 781 16:13:02 -494.498695 0.0112 BFGS: 782 16:13:02 -494.498798 0.0172 BFGS: 783 16:13:02 -494.498976 0.0231 BFGS: 784 16:13:02 -494.499204 0.0220 BFGS: 785 16:13:02 -494.499379 0.0140 BFGS: 786 16:13:02 -494.499441 0.0032 BFGS: 787 16:13:02 -494.499450 0.0017 BFGS: 788 16:13:03 -494.499451 0.0016 BFGS: 789 16:13:03 -494.499451 0.0010 BFGS: 790 16:13:03 -494.499451 0.0010 BFGS: 791 16:13:03 -494.499451 0.0010 BFGS: 792 16:13:03 -494.499451 0.0010 BFGS: 793 16:13:03 -494.499451 0.0012 BFGS: 794 16:13:03 -494.499451 0.0014 BFGS: 795 16:13:03 -494.499452 0.0016 BFGS: 796 16:13:04 -494.499454 0.0019 BFGS: 797 16:13:04 -494.499456 0.0019 BFGS: 798 16:13:04 -494.499459 0.0014 BFGS: 799 16:13:04 -494.499460 0.0006 BFGS: 800 16:13:04 -494.499460 0.0002 BFGS: 801 16:13:04 -494.499460 0.0002 BFGS: 802 16:13:04 -494.499460 0.0002 BFGS: 803 16:13:04 -494.499460 0.0002 BFGS: 804 16:13:05 -494.499460 0.0002 BFGS: 805 16:13:05 -494.499460 0.0002 BFGS: 806 16:13:05 -494.499460 0.0002 BFGS: 807 16:13:05 -494.499460 0.0002 BFGS: 808 16:13:05 -494.499460 0.0002 BFGS: 809 16:13:05 -494.499460 0.0002 BFGS: 810 16:13:05 -494.499460 0.0002 BFGS: 811 16:13:05 -494.499460 0.0003 BFGS: 812 16:13:05 -494.499460 0.0003 BFGS: 813 16:13:06 -494.499460 0.0003 BFGS: 814 16:13:06 -494.499460 0.0004 BFGS: 815 16:13:06 -494.499460 0.0006 BFGS: 816 16:13:06 -494.499460 0.0008 BFGS: 817 16:13:06 -494.499461 0.0011 BFGS: 818 16:13:06 -494.499461 0.0012 BFGS: 819 16:13:06 -494.499462 0.0007 BFGS: 820 16:13:06 -494.499462 0.0002 BFGS: 821 16:13:07 -494.499462 0.0000 BFGS: 822 16:13:07 -494.499462 0.0000 BFGS: 823 16:13:07 -494.499462 0.0000 BFGS: 824 16:13:07 -494.499462 0.0000 BFGS: 825 16:13:07 -494.499462 0.0000 BFGS: 826 16:13:07 -494.499462 0.0000 BFGS: 827 16:13:07 -494.499462 0.0000 BFGS: 828 16:13:07 -494.499462 0.0000 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 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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 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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