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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:17:45 -269.411454 14.345663 BFGS: 1 16:17:47 -276.724832 13.923674 BFGS: 2 16:17:49 -282.290101 13.545951 BFGS: 3 16:17:50 -291.317263 14.410973 BFGS: 4 16:17:52 -301.779787 14.261905 BFGS: 5 16:17:53 -312.122448 13.506705 BFGS: 6 16:17:56 -321.292046 12.367174 BFGS: 7 16:18:02 -330.076475 11.221434 BFGS: 8 16:18:03 -338.798926 10.069166 BFGS: 9 16:18:05 -347.147323 8.777998 BFGS: 10 16:18:07 -355.205499 8.510192 BFGS: 11 16:18:08 -363.147685 8.257697 BFGS: 12 16:18:09 -371.137983 7.974809 BFGS: 13 16:18:17 -379.036656 8.369742 BFGS: 14 16:18:19 -386.341086 7.714088 BFGS: 15 16:18:20 -393.303115 7.111976 BFGS: 16 16:18:22 -400.163643 6.526645 BFGS: 17 16:18:24 -406.733531 5.787565 BFGS: 18 16:18:26 -413.095960 5.031069 BFGS: 19 16:18:27 -419.050716 4.028800 BFGS: 20 16:18:28 -424.518078 4.282149 BFGS: 21 16:18:29 -429.571786 5.163809 BFGS: 22 16:18:30 -433.825743 2.945215 BFGS: 23 16:18:31 -435.997975 1.773193 BFGS: 24 16:18:31 -437.050568 2.004695 BFGS: 25 16:18:31 -438.904870 4.442055 BFGS: 26 16:18:32 -440.659689 6.363352 BFGS: 27 16:18:33 -442.022111 6.798725 BFGS: 28 16:18:33 -443.337660 4.990132 BFGS: 29 16:18:34 -445.496795 4.259933 BFGS: 30 16:18:34 -448.443761 2.181568 BFGS: 31 16:18:35 -450.327613 1.846955 BFGS: 32 16:18:36 -451.655201 2.268028 BFGS: 33 16:18:37 -452.738749 2.333668 BFGS: 34 16:18:37 -453.919858 1.626770 BFGS: 35 16:18:38 -454.931768 2.613857 BFGS: 36 16:18:39 -455.988099 3.609533 BFGS: 37 16:18:39 -456.851384 4.411090 BFGS: 38 16:18:40 -458.422551 3.831516 BFGS: 39 16:18:41 -460.019380 2.977466 BFGS: 40 16:18:41 -460.800823 3.895615 BFGS: 41 16:18:42 -461.813411 1.296538 BFGS: 42 16:18:43 -462.293499 1.250015 BFGS: 43 16:18:43 -462.870457 1.377382 BFGS: 44 16:18:44 -463.290677 1.484801 BFGS: 45 16:18:44 -463.845665 1.519980 BFGS: 46 16:18:45 -464.436368 1.555972 BFGS: 47 16:18:45 -464.921376 1.552830 BFGS: 48 16:18:46 -465.378133 1.524131 BFGS: 49 16:18:46 -465.831202 1.508903 BFGS: 50 16:18:47 -466.257358 1.472812 BFGS: 51 16:18:48 -466.673418 1.444112 BFGS: 52 16:18:48 -467.067953 1.399763 BFGS: 53 16:18:49 -467.446063 1.358293 BFGS: 54 16:18:50 -467.802612 1.272224 BFGS: 55 16:18:51 -468.130042 1.196340 BFGS: 56 16:18:51 -468.413522 1.275471 BFGS: 57 16:18:52 -468.685646 1.285271 BFGS: 58 16:18:53 -468.929509 1.264887 BFGS: 59 16:18:54 -469.162978 1.208042 BFGS: 60 16:18:55 -469.384776 1.104216 BFGS: 61 16:18:55 -469.608438 0.968115 BFGS: 62 16:18:56 -469.824836 0.884766 BFGS: 63 16:18:56 -470.053334 0.896156 BFGS: 64 16:18:57 -470.276784 0.945499 BFGS: 65 16:18:57 -470.521217 0.929020 BFGS: 66 16:18:58 -470.786814 0.920996 BFGS: 67 16:18:59 -471.064953 0.909740 BFGS: 68 16:19:00 -471.366822 0.886750 BFGS: 69 16:19:01 -471.670702 0.878189 BFGS: 70 16:19:02 -472.000479 0.953744 BFGS: 71 16:19:03 -472.318959 0.982055 BFGS: 72 16:19:04 -472.670177 1.005474 BFGS: 73 16:19:05 -472.994943 1.047468 BFGS: 74 16:19:06 -473.343340 1.017237 BFGS: 75 16:19:06 -473.682440 1.053686 BFGS: 76 16:19:07 -474.022204 0.998143 BFGS: 77 16:19:08 -474.362512 1.012540 BFGS: 78 16:19:08 -474.688014 0.942136 BFGS: 79 16:19:09 -475.017749 0.928470 BFGS: 80 16:19:09 -475.322293 0.859236 BFGS: 81 16:19:10 -475.633618 0.843577 BFGS: 82 16:19:11 -475.910325 0.799823 BFGS: 83 16:19:12 -476.200609 0.828392 BFGS: 84 16:19:12 -476.442756 0.730442 BFGS: 85 16:19:13 -476.708363 0.787002 BFGS: 86 16:19:14 -476.922726 0.679730 BFGS: 87 16:19:15 -477.131809 0.584857 BFGS: 88 16:19:15 -477.308523 0.773058 BFGS: 89 16:19:16 -477.477835 0.865929 BFGS: 90 16:19:17 -477.655855 0.720760 BFGS: 91 16:19:17 -477.829052 0.617537 BFGS: 92 16:19:18 -478.001351 0.612396 BFGS: 93 16:19:19 -478.175522 0.607460 BFGS: 94 16:19:19 -478.346612 0.734951 BFGS: 95 16:19:20 -478.554900 0.630247 BFGS: 96 16:19:21 -478.743773 0.662553 BFGS: 97 16:19:21 -478.982132 0.635603 BFGS: 98 16:19:22 -479.191697 0.592461 BFGS: 99 16:19:22 -479.442021 0.642531 BFGS: 100 16:19:23 -479.688336 0.650923 BFGS: 101 16:19:23 -479.968112 0.700231 BFGS: 102 16:19:24 -480.220495 0.762615 BFGS: 103 16:19:24 -480.453542 0.810317 BFGS: 104 16:19:24 -480.656980 0.732614 BFGS: 105 16:19:25 -480.860649 0.617723 BFGS: 106 16:19:26 -481.083074 0.936034 BFGS: 107 16:19:26 -481.300423 0.951783 BFGS: 108 16:19:27 -481.464879 1.079564 BFGS: 109 16:19:27 -481.696408 1.588055 BFGS: 110 16:19:28 -481.911914 0.689131 BFGS: 111 16:19:29 -482.038794 0.625216 BFGS: 112 16:19:29 -482.180821 0.564372 BFGS: 113 16:19:30 -482.308090 0.670122 BFGS: 114 16:19:30 -482.447039 0.706993 BFGS: 115 16:19:31 -482.564434 0.748804 BFGS: 116 16:19:31 -482.691712 0.687265 BFGS: 117 16:19:32 -482.784264 0.636584 BFGS: 118 16:19:33 -482.875145 0.583798 BFGS: 119 16:19:33 -482.954325 0.614002 BFGS: 120 16:19:34 -483.022106 0.430698 BFGS: 121 16:19:35 -483.191561 0.380815 BFGS: 122 16:19:36 -483.380994 0.485303 BFGS: 123 16:19:36 -483.567690 0.448000 BFGS: 124 16:19:37 -483.679744 0.472371 BFGS: 125 16:19:37 -483.754442 0.381818 BFGS: 126 16:19:37 -483.832243 0.464844 BFGS: 127 16:19:38 -483.912950 0.526878 BFGS: 128 16:19:38 -483.993043 0.805574 BFGS: 129 16:19:39 -484.139267 0.843080 BFGS: 130 16:19:39 -484.272096 0.704814 BFGS: 131 16:19:39 -484.386393 0.651667 BFGS: 132 16:19:40 -484.505595 0.647622 BFGS: 133 16:19:40 -484.597283 0.631856 BFGS: 134 16:19:40 -484.693592 0.550672 BFGS: 135 16:19:41 -484.762001 0.502762 BFGS: 136 16:19:41 -484.834270 0.414990 BFGS: 137 16:19:42 -484.890682 0.338264 BFGS: 138 16:19:42 -484.948672 0.315936 BFGS: 139 16:19:43 -484.999125 0.312038 BFGS: 140 16:19:43 -485.054091 0.309929 BFGS: 141 16:19:44 -485.104474 0.299115 BFGS: 142 16:19:44 -485.165959 0.327814 BFGS: 143 16:19:45 -485.220867 0.319527 BFGS: 144 16:19:46 -485.294449 0.350906 BFGS: 145 16:19:46 -485.362441 0.335008 BFGS: 146 16:19:47 -485.451349 0.337226 BFGS: 147 16:19:47 -485.541404 0.324594 BFGS: 148 16:19:48 -485.647589 0.565362 BFGS: 149 16:19:48 -485.706349 0.365589 BFGS: 150 16:19:49 -485.748038 0.507114 BFGS: 151 16:19:50 -485.767246 0.486871 BFGS: 152 16:19:51 -485.802390 0.277120 BFGS: 153 16:19:51 -485.840639 0.262031 BFGS: 154 16:19:52 -485.866265 0.587151 BFGS: 155 16:19:52 -485.899694 0.651035 BFGS: 156 16:19:53 -485.948383 0.633964 BFGS: 157 16:19:53 -486.014767 0.643282 BFGS: 158 16:19:54 -486.062384 0.367213 BFGS: 159 16:19:55 -486.091743 0.387808 BFGS: 160 16:19:55 -486.109020 0.347065 BFGS: 161 16:19:56 -486.128635 0.320436 BFGS: 162 16:19:57 -486.157606 0.378550 BFGS: 163 16:19:58 -486.199435 0.370477 BFGS: 164 16:19:59 -486.242044 0.383524 BFGS: 165 16:19:59 -486.277472 0.304895 BFGS: 166 16:20:00 -486.310778 0.252151 BFGS: 167 16:20:01 -486.331625 0.236763 BFGS: 168 16:20:02 -486.344600 0.224291 BFGS: 169 16:20:02 -486.357872 0.252833 BFGS: 170 16:20:03 -486.375772 0.275908 BFGS: 171 16:20:04 -486.400243 0.339496 BFGS: 172 16:20:04 -486.434499 0.393450 BFGS: 173 16:20:04 -486.470187 0.403592 BFGS: 174 16:20:05 -486.501385 0.366910 BFGS: 175 16:20:05 -486.536759 0.301166 BFGS: 176 16:20:06 -486.568029 0.264661 BFGS: 177 16:20:07 -486.598297 0.236786 BFGS: 178 16:20:07 -486.623935 0.207273 BFGS: 179 16:20:08 -486.649715 0.205867 BFGS: 180 16:20:09 -486.672680 0.209105 BFGS: 181 16:20:09 -486.696965 0.204702 BFGS: 182 16:20:10 -486.720627 0.207487 BFGS: 183 16:20:10 -486.745166 0.216763 BFGS: 184 16:20:11 -486.769981 0.220213 BFGS: 185 16:20:12 -486.794916 0.228377 BFGS: 186 16:20:13 -486.820147 0.228434 BFGS: 187 16:20:13 -486.844896 0.233840 BFGS: 188 16:20:14 -486.869757 0.230362 BFGS: 189 16:20:14 -486.893623 0.233215 BFGS: 190 16:20:15 -486.917495 0.226488 BFGS: 191 16:20:15 -486.939836 0.228014 BFGS: 192 16:20:16 -486.962304 0.218478 BFGS: 193 16:20:17 -486.982583 0.220285 BFGS: 194 16:20:17 -487.003421 0.209127 BFGS: 195 16:20:18 -487.021794 0.211302 BFGS: 196 16:20:19 -487.040894 0.206316 BFGS: 197 16:20:19 -487.057644 0.217944 BFGS: 198 16:20:20 -487.074914 0.226116 BFGS: 199 16:20:21 -487.090366 0.236017 BFGS: 200 16:20:21 -487.106105 0.243829 BFGS: 201 16:20:21 -487.120498 0.252025 BFGS: 202 16:20:22 -487.135202 0.258908 BFGS: 203 16:20:23 -487.148924 0.265404 BFGS: 204 16:20:24 -487.163247 0.271131 BFGS: 205 16:20:24 -487.176880 0.283778 BFGS: 206 16:20:24 -487.191641 0.299198 BFGS: 207 16:20:24 -487.205915 0.318130 BFGS: 208 16:20:25 -487.221972 0.330219 BFGS: 209 16:20:26 -487.237747 0.347220 BFGS: 210 16:20:26 -487.255678 0.356223 BFGS: 211 16:20:27 -487.274131 0.369183 BFGS: 212 16:20:27 -487.294472 0.375708 BFGS: 213 16:20:28 -487.316673 0.382795 BFGS: 214 16:20:29 -487.340489 0.384428 BFGS: 215 16:20:29 -487.369129 0.380855 BFGS: 216 16:20:30 -487.398187 0.377990 BFGS: 217 16:20:31 -487.432137 0.371016 BFGS: 218 16:20:31 -487.463560 0.361115 BFGS: 219 16:20:32 -487.501832 0.355764 BFGS: 220 16:20:33 -487.532905 0.365362 BFGS: 221 16:20:34 -487.573392 0.366977 BFGS: 222 16:20:34 -487.602437 0.374999 BFGS: 223 16:20:34 -487.642351 0.386823 BFGS: 224 16:20:35 -487.674457 0.413255 BFGS: 225 16:20:36 -487.711695 0.434253 BFGS: 226 16:20:37 -487.747014 0.453414 BFGS: 227 16:20:37 -487.779032 0.450611 BFGS: 228 16:20:38 -487.810894 0.452178 BFGS: 229 16:20:39 -487.838358 0.439966 BFGS: 230 16:20:39 -487.865584 0.432379 BFGS: 231 16:20:40 -487.890270 0.420251 BFGS: 232 16:20:41 -487.914421 0.410546 BFGS: 233 16:20:42 -487.937347 0.400377 BFGS: 234 16:20:42 -487.959683 0.391325 BFGS: 235 16:20:43 -487.981463 0.382970 BFGS: 236 16:20:43 -488.002657 0.375229 BFGS: 237 16:20:43 -488.023705 0.368322 BFGS: 238 16:20:44 -488.044076 0.361917 BFGS: 239 16:20:44 -488.064714 0.356101 BFGS: 240 16:20:45 -488.084349 0.351625 BFGS: 241 16:20:45 -488.104849 0.352439 BFGS: 242 16:20:46 -488.123824 0.351002 BFGS: 243 16:20:47 -488.144039 0.350818 BFGS: 244 16:20:47 -488.162860 0.350675 BFGS: 245 16:20:48 -488.182489 0.349660 BFGS: 246 16:20:49 -488.201343 0.350185 BFGS: 247 16:20:49 -488.220554 0.348985 BFGS: 248 16:20:50 -488.239358 0.349775 BFGS: 249 16:20:51 -488.258301 0.348568 BFGS: 250 16:20:52 -488.277017 0.349533 BFGS: 251 16:20:53 -488.295761 0.348323 BFGS: 252 16:20:53 -488.314388 0.349457 BFGS: 253 16:20:54 -488.332961 0.348233 BFGS: 254 16:20:54 -488.351511 0.349496 BFGS: 255 16:20:54 -488.369921 0.348349 BFGS: 256 16:20:55 -488.388407 0.349539 BFGS: 257 16:20:55 -488.406670 0.348750 BFGS: 258 16:20:56 -488.425082 0.349531 BFGS: 259 16:20:57 -488.443237 0.349335 BFGS: 260 16:20:57 -488.461563 0.349612 BFGS: 261 16:20:58 -488.479641 0.349924 BFGS: 262 16:20:58 -488.497888 0.349865 BFGS: 263 16:20:59 -488.515895 0.350482 BFGS: 264 16:20:59 -488.534095 0.350264 BFGS: 265 16:21:00 -488.551999 0.351024 BFGS: 266 16:21:00 -488.570064 0.350143 BFGS: 267 16:21:01 -488.588079 0.349312 BFGS: 268 16:21:02 -488.606821 0.351149 BFGS: 269 16:21:03 -488.624644 0.352162 BFGS: 270 16:21:04 -488.643779 0.353920 BFGS: 271 16:21:04 -488.661201 0.354161 BFGS: 272 16:21:05 -488.680420 0.356055 BFGS: 273 16:21:05 -488.698018 0.355650 BFGS: 274 16:21:06 -488.716794 0.357272 BFGS: 275 16:21:07 -488.734800 0.356745 BFGS: 276 16:21:07 -488.753371 0.358061 BFGS: 277 16:21:08 -488.771633 0.364970 BFGS: 278 16:21:08 -488.790196 0.367907 BFGS: 279 16:21:09 -488.808664 0.377616 BFGS: 280 16:21:10 -488.827249 0.380431 BFGS: 281 16:21:11 -488.845958 0.387499 BFGS: 282 16:21:11 -488.864479 0.393252 BFGS: 283 16:21:12 -488.883420 0.395780 BFGS: 284 16:21:12 -488.902061 0.405088 BFGS: 285 16:21:13 -488.921230 0.409701 BFGS: 286 16:21:14 -488.940039 0.418835 BFGS: 287 16:21:14 -488.959557 0.421862 BFGS: 288 16:21:15 -488.978467 0.431402 BFGS: 289 16:21:15 -488.998425 0.432902 BFGS: 290 16:21:16 -489.017452 0.441987 BFGS: 291 16:21:17 -489.037718 0.444288 BFGS: 292 16:21:17 -489.057132 0.450124 BFGS: 293 16:21:18 -489.077467 0.455526 BFGS: 294 16:21:18 -489.097483 0.456799 BFGS: 295 16:21:19 -489.117864 0.465345 BFGS: 296 16:21:19 -489.138546 0.462285 BFGS: 297 16:21:20 -489.158964 0.473133 BFGS: 298 16:21:21 -489.180353 0.467835 BFGS: 299 16:21:22 -489.200854 0.477328 BFGS: 300 16:21:22 -489.222837 0.475062 BFGS: 301 16:21:22 -489.243620 0.478299 BFGS: 302 16:21:23 -489.266065 0.482537 BFGS: 303 16:21:23 -489.287232 0.477634 BFGS: 304 16:21:24 -489.310141 0.488773 BFGS: 305 16:21:24 -489.331720 0.476681 BFGS: 306 16:21:25 -489.354799 0.490651 BFGS: 307 16:21:25 -489.376992 0.478409 BFGS: 308 16:21:26 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-494.466241 0.030528 BFGS: 684 16:23:17 -494.466662 0.031565 BFGS: 685 16:23:17 -494.467149 0.034083 BFGS: 686 16:23:17 -494.467694 0.036252 BFGS: 687 16:23:18 -494.468266 0.037680 BFGS: 688 16:23:18 -494.468954 0.034012 BFGS: 689 16:23:18 -494.469488 0.033193 BFGS: 690 16:23:18 -494.470037 0.039989 BFGS: 691 16:23:18 -494.470573 0.045903 BFGS: 692 16:23:18 -494.471204 0.046337 BFGS: 693 16:23:19 -494.471993 0.045679 BFGS: 694 16:23:19 -494.472745 0.044937 BFGS: 695 16:23:19 -494.473562 0.046350 BFGS: 696 16:23:19 -494.474474 0.046126 BFGS: 697 16:23:19 -494.475476 0.044594 BFGS: 698 16:23:19 -494.476563 0.042161 BFGS: 699 16:23:19 -494.477714 0.038756 BFGS: 700 16:23:19 -494.478909 0.036105 BFGS: 701 16:23:20 -494.480120 0.035305 BFGS: 702 16:23:20 -494.481319 0.034345 BFGS: 703 16:23:20 -494.482470 0.032939 BFGS: 704 16:23:20 -494.483541 0.031041 BFGS: 705 16:23:20 -494.484496 0.029811 BFGS: 706 16:23:21 -494.485307 0.028022 BFGS: 707 16:23:21 -494.485963 0.025039 BFGS: 708 16:23:21 -494.486501 0.022158 BFGS: 709 16:23:21 -494.487016 0.022750 BFGS: 710 16:23:21 -494.487565 0.021686 BFGS: 711 16:23:22 -494.488155 0.021463 BFGS: 712 16:23:22 -494.488755 0.027625 BFGS: 713 16:23:22 -494.489263 0.031050 BFGS: 714 16:23:22 -494.490082 0.022524 BFGS: 715 16:23:22 -494.490601 0.023165 BFGS: 716 16:23:23 -494.491049 0.026480 BFGS: 717 16:23:23 -494.491445 0.026199 BFGS: 718 16:23:23 -494.491801 0.024310 BFGS: 719 16:23:23 -494.492113 0.018087 BFGS: 720 16:23:23 -494.492352 0.015354 BFGS: 721 16:23:24 -494.492572 0.014184 BFGS: 722 16:23:24 -494.492775 0.016668 BFGS: 723 16:23:24 -494.492897 0.019459 BFGS: 724 16:23:24 -494.493010 0.017012 BFGS: 725 16:23:24 -494.493156 0.010820 BFGS: 726 16:23:25 -494.493303 0.010512 BFGS: 727 16:23:25 -494.493389 0.011049 BFGS: 728 16:23:25 -494.493435 0.012006 BFGS: 729 16:23:25 -494.493480 0.012061 BFGS: 730 16:23:25 -494.493548 0.011597 BFGS: 731 16:23:25 -494.493618 0.010308 BFGS: 732 16:23:25 -494.493671 0.010301 BFGS: 733 16:23:26 -494.493715 0.009898 BFGS: 734 16:23:26 -494.493772 0.011681 BFGS: 735 16:23:26 -494.493854 0.009141 BFGS: 736 16:23:26 -494.493957 0.012036 BFGS: 737 16:23:26 -494.494051 0.011920 BFGS: 738 16:23:27 -494.494118 0.011035 BFGS: 739 16:23:27 -494.494161 0.011458 BFGS: 740 16:23:27 -494.494194 0.012213 BFGS: 741 16:23:27 -494.494231 0.011543 BFGS: 742 16:23:27 -494.494285 0.011588 BFGS: 743 16:23:28 -494.494375 0.010841 BFGS: 744 16:23:28 -494.494499 0.012054 BFGS: 745 16:23:28 -494.494624 0.015622 BFGS: 746 16:23:28 -494.494730 0.013706 BFGS: 747 16:23:28 -494.494838 0.016565 BFGS: 748 16:23:29 -494.494975 0.022149 BFGS: 749 16:23:29 -494.495119 0.021642 BFGS: 750 16:23:29 -494.495221 0.017020 BFGS: 751 16:23:29 -494.495278 0.014198 BFGS: 752 16:23:29 -494.495334 0.011970 BFGS: 753 16:23:30 -494.495444 0.017477 BFGS: 754 16:23:30 -494.495678 0.029875 BFGS: 755 16:23:30 -494.496100 0.038983 BFGS: 756 16:23:30 -494.496543 0.034866 BFGS: 757 16:23:30 -494.496898 0.024962 BFGS: 758 16:23:31 -494.497036 0.011827 BFGS: 759 16:23:31 -494.497069 0.010899 BFGS: 760 16:23:31 -494.497096 0.010890 BFGS: 761 16:23:31 -494.497136 0.010584 BFGS: 762 16:23:32 -494.497224 0.016248 BFGS: 763 16:23:32 -494.497399 0.021112 BFGS: 764 16:23:32 -494.497722 0.029292 BFGS: 765 16:23:32 -494.498093 0.029536 BFGS: 766 16:23:32 -494.498385 0.023543 BFGS: 767 16:23:33 -494.498566 0.010814 BFGS: 768 16:23:33 -494.498612 0.008040 BFGS: 769 16:23:33 -494.498633 0.006900 BFGS: 770 16:23:33 -494.498670 0.010126 BFGS: 771 16:23:33 -494.498732 0.016485 BFGS: 772 16:23:34 -494.498853 0.023022 BFGS: 773 16:23:34 -494.499030 0.023974 BFGS: 774 16:23:34 -494.499206 0.016345 BFGS: 775 16:23:34 -494.499299 0.008853 BFGS: 776 16:23:34 -494.499323 0.004209 BFGS: 777 16:23:34 -494.499328 0.002307 BFGS: 778 16:23:35 -494.499328 0.002340 BFGS: 779 16:23:35 -494.499329 0.002659 BFGS: 780 16:23:35 -494.499329 0.002639 BFGS: 781 16:23:35 -494.499329 0.002790 BFGS: 782 16:23:35 -494.499329 0.002956 BFGS: 783 16:23:36 -494.499330 0.003257 BFGS: 784 16:23:37 -494.499331 0.003680 BFGS: 785 16:23:37 -494.499334 0.004153 BFGS: 786 16:23:37 -494.499340 0.005054 BFGS: 787 16:23:37 -494.499351 0.005014 BFGS: 788 16:23:38 -494.499361 0.003556 BFGS: 789 16:23:38 -494.499365 0.001470 BFGS: 790 16:23:38 -494.499366 0.001192 BFGS: 791 16:23:38 -494.499366 0.001201 BFGS: 792 16:23:39 -494.499366 0.001204 BFGS: 793 16:23:39 -494.499366 0.001208 BFGS: 794 16:23:40 -494.499366 0.001211 BFGS: 795 16:23:40 -494.499366 0.001212 BFGS: 796 16:23:40 -494.499366 0.001212 BFGS: 797 16:23:40 -494.499366 0.001212 BFGS: 798 16:23:41 -494.499366 0.001211 BFGS: 799 16:23:42 -494.499366 0.001211 BFGS: 800 16:23:42 -494.499366 0.001209 BFGS: 801 16:23:42 -494.499366 0.001207 BFGS: 802 16:23:42 -494.499366 0.001203 BFGS: 803 16:23:42 -494.499366 0.001199 BFGS: 804 16:23:43 -494.499366 0.001204 BFGS: 805 16:23:43 -494.499366 0.001213 BFGS: 806 16:23:43 -494.499366 0.001415 BFGS: 807 16:23:43 -494.499367 0.002162 BFGS: 808 16:23:43 -494.499369 0.003338 BFGS: 809 16:23:43 -494.499373 0.004796 BFGS: 810 16:23:43 -494.499377 0.005638 BFGS: 811 16:23:44 -494.499382 0.006124 BFGS: 812 16:23:44 -494.499387 0.006373 BFGS: 813 16:23:44 -494.499392 0.006453 BFGS: 814 16:23:44 -494.499397 0.006402 BFGS: 815 16:23:44 -494.499403 0.006249 BFGS: 816 16:23:44 -494.499408 0.006016 BFGS: 817 16:23:45 -494.499413 0.005718 BFGS: 818 16:23:45 -494.499418 0.005371 BFGS: 819 16:23:45 -494.499422 0.004984 BFGS: 820 16:23:45 -494.499426 0.004567 BFGS: 821 16:23:45 -494.499430 0.004125 BFGS: 822 16:23:45 -494.499434 0.003664 BFGS: 823 16:23:45 -494.499437 0.003187 BFGS: 824 16:23:45 -494.499439 0.002698 BFGS: 825 16:23:46 -494.499441 0.002199 BFGS: 826 16:23:46 -494.499443 0.001692 BFGS: 827 16:23:46 -494.499444 0.001177 BFGS: 828 16:23:46 -494.499445 0.000657 BFGS: 829 16:23:46 -494.499445 0.000129 BFGS: 830 16:23:46 -494.499445 0.000021 BFGS: 831 16:23:46 -494.499445 0.000012 BFGS: 832 16:23:47 -494.499445 0.000005 BFGS: 833 16:23:47 -494.499445 0.000002 BFGS: 834 16:23:47 -494.499445 0.000001 BFGS: 835 16:23:47 -494.499445 0.000000 BFGS: 836 16:23:47 -494.499445 0.000000 BFGS: 837 16:23:48 -494.499445 0.000000 BFGS: 838 16:23:48 -494.499445 0.000000 Minimization converged after 838 steps. Maximum force component: 5.152453663198727e-09 eV/Angstrom Maximum stress component: 1.690179602711861e-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 = [[4.54102358e-17 6.01454616e-01 2.50000000e-01] [5.00000000e-01 1.01454616e-01 2.50000000e-01] [4.95298308e-17 3.98545384e-01 7.50000000e-01] [5.00000000e-01 8.98545384e-01 7.50000000e-01] [3.05444911e-01 1.46910727e-02 6.37532453e-01] [6.94555089e-01 1.46910727e-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 8.77467235e-01] [8.54972395e-01 1.05004773e-01 6.22532765e-01] [6.45027605e-01 6.05004773e-01 8.77467235e-01] [3.54972395e-01 6.05004773e-01 6.22532765e-01] [8.54972395e-01 8.94995227e-01 1.22532765e-01] [1.45027605e-01 8.94995227e-01 3.77467235e-01] [3.54972395e-01 3.94995227e-01 1.22532765e-01] [6.45027605e-01 3.94995227e-01 3.77467235e-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 2.71015544e-02 3.40046550e-01] [1.50751695e-01 2.71015544e-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 2.20137383e-03] [6.09171623e-01 4.93198877e-01 4.97798626e-01] [3.90828377e-01 4.93198877e-01 2.20137383e-03] [8.90828377e-01 6.80112334e-03 5.02201374e-01] [1.09171623e-01 6.80112334e-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 2.12411092e-01 6.52325144e-01] [4.89100511e-01 2.12411092e-01 8.47674856e-01] [1.08994888e-02 7.12411092e-01 6.52325144e-01] [9.89100511e-01 7.12411092e-01 8.47674856e-01] [4.89100511e-01 7.87588908e-01 3.47674856e-01] [5.10899489e-01 7.87588908e-01 1.52325144e-01] [9.89100511e-01 2.87588908e-01 3.47674856e-01] [1.08994888e-02 2.87588908e-01 1.52325144e-01] [7.72801506e-01 9.89056316e-02 6.41794553e-01] [2.27198494e-01 9.89056316e-02 8.58205447e-01] [2.72801506e-01 5.98905632e-01 6.41794553e-01] [7.27198494e-01 5.98905632e-01 8.58205447e-01] [2.27198494e-01 9.01094368e-01 3.58205447e-01] [7.72801506e-01 9.01094368e-01 1.41794553e-01] [7.27198494e-01 4.01094368e-01 3.58205447e-01] [2.72801506e-01 4.01094368e-01 1.41794553e-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 6.86494676e-01] [3.03860150e-01 1.44699318e-01 8.13505324e-01] [1.96139850e-01 6.44699318e-01 6.86494676e-01] [8.03860150e-01 6.44699318e-01 8.13505324e-01] [3.03860150e-01 8.55300682e-01 3.13505324e-01] [6.96139850e-01 8.55300682e-01 1.86494676e-01] [8.03860150e-01 3.55300682e-01 3.13505324e-01] [1.96139850e-01 3.55300682e-01 1.86494676e-01] [5.63018517e-01 1.16766801e-01 5.68686735e-01] [4.36981483e-01 1.16766801e-01 9.31313265e-01] [6.30185168e-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] [6.30185168e-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 6.58260448e-02] [7.86162245e-02 1.14430842e-01 4.34173955e-01] [9.21383775e-01 1.14430842e-01 6.58260448e-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] [7.86162245e-02 8.85569158e-01 9.34173955e-01] [4.41644891e-01 9.16401881e-01 6.23174864e-01] [5.58355109e-01 9.16401881e-01 8.76825136e-01] [9.41644891e-01 4.16401881e-01 6.23174864e-01] [5.83551089e-02 4.16401881e-01 8.76825136e-01] [5.58355109e-01 8.35981194e-02 3.76825136e-01] [4.41644891e-01 8.35981194e-02 1.23174864e-01] [5.83551089e-02 5.83598119e-01 3.76825136e-01] [9.41644891e-01 5.83598119e-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 6.64486312e-01] [3.72863983e-01 7.14330469e-02 8.35513688e-01] [1.27136017e-01 5.71433047e-01 6.64486312e-01] [8.72863983e-01 5.71433047e-01 8.35513688e-01] [3.72863983e-01 9.28566953e-01 3.35513688e-01] [6.27136017e-01 9.28566953e-01 1.64486312e-01] [8.72863983e-01 4.28566953e-01 3.35513688e-01] [1.27136017e-01 4.28566953e-01 1.64486312e-01]] cellpar = Cell([[26.905522622260552, 1.1354798931092553e-18, -0.1563982804714172], [-8.991520428028995e-19, 15.754983352385237, -1.6403512482584362e-17], [0.878624649754712, -1.1434381450943405e-17, 11.11227449878339]]) forces = [[-5.52783949e-30 9.68590572e-11 -1.00846108e-28] [-5.52783949e-30 9.68590572e-11 -1.00846108e-28] [-5.95325306e-29 -9.68590572e-11 8.36841597e-29] [ 5.52783949e-30 -9.68590572e-11 1.00846108e-28] [ 8.04861426e-10 1.42491431e-10 -6.76809428e-10] [-8.04861426e-10 1.42491431e-10 6.76809428e-10] [ 8.04861426e-10 1.42491431e-10 -6.76809428e-10] [-8.04861426e-10 1.42491431e-10 6.76809428e-10] [-8.04861426e-10 -1.42491431e-10 6.76809428e-10] [ 8.04861426e-10 -1.42491431e-10 -6.76809428e-10] [-8.04861426e-10 -1.42491431e-10 6.76809428e-10] [ 8.04861426e-10 -1.42491431e-10 -6.76809428e-10] [ 1.84505551e-09 2.15288143e-09 -1.31690183e-09] [-1.84505551e-09 2.15288143e-09 1.31690183e-09] [ 1.84505551e-09 2.15288143e-09 -1.31690183e-09] [-1.84505551e-09 2.15288143e-09 1.31690183e-09] [-1.84505551e-09 -2.15288143e-09 1.31690183e-09] [ 1.84505551e-09 -2.15288143e-09 -1.31690183e-09] [-1.84505551e-09 -2.15288143e-09 1.31690183e-09] [ 1.84505551e-09 -2.15288143e-09 -1.31690183e-09] [-2.95457633e-09 -2.50020410e-09 3.00371127e-10] [ 2.95457633e-09 -2.50020410e-09 -3.00371127e-10] [-2.95457633e-09 -2.50020410e-09 3.00371127e-10] [ 2.95457633e-09 -2.50020410e-09 -3.00371127e-10] [ 2.95457633e-09 2.50020410e-09 -3.00371127e-10] [-2.95457633e-09 2.50020410e-09 3.00371127e-10] [ 2.95457633e-09 2.50020410e-09 -3.00371127e-10] [-2.95457633e-09 2.50020410e-09 3.00371127e-10] [-6.79147376e-10 2.02865476e-09 6.16249739e-10] [ 6.79147376e-10 2.02865476e-09 -6.16249739e-10] [-6.79147376e-10 2.02865476e-09 6.16249739e-10] [ 6.79147376e-10 2.02865476e-09 -6.16249739e-10] [ 6.79147376e-10 -2.02865476e-09 -6.16249739e-10] [-6.79147376e-10 -2.02865476e-09 6.16249739e-10] [ 6.79147376e-10 -2.02865476e-09 -6.16249739e-10] [-6.79147376e-10 -2.02865476e-09 6.16249739e-10] [ 7.96657334e-10 -9.94048939e-10 5.90208921e-10] [-7.96657334e-10 -9.94048939e-10 -5.90208921e-10] [ 7.96657334e-10 -9.94048939e-10 5.90208921e-10] [-7.96657334e-10 -9.94048939e-10 -5.90208921e-10] [-7.96657334e-10 9.94048939e-10 -5.90208921e-10] [ 7.96657334e-10 9.94048939e-10 5.90208921e-10] [-7.96657334e-10 9.94048939e-10 -5.90208921e-10] [ 7.96657334e-10 9.94048939e-10 5.90208921e-10] [-1.85577416e-09 2.22274688e-09 3.16312207e-09] [ 1.85577416e-09 2.22274688e-09 -3.16312207e-09] [-1.85577416e-09 2.22274688e-09 3.16312207e-09] [ 1.85577416e-09 2.22274688e-09 -3.16312207e-09] [ 1.85577416e-09 -2.22274688e-09 -3.16312207e-09] [-1.85577416e-09 -2.22274688e-09 3.16312207e-09] [ 1.85577416e-09 -2.22274688e-09 -3.16312207e-09] [-1.85577416e-09 -2.22274688e-09 3.16312207e-09] [ 2.41824463e-09 1.94459574e-10 -8.10342448e-10] [-2.41824463e-09 1.94459574e-10 8.10342448e-10] [ 2.41824463e-09 1.94459574e-10 -8.10342448e-10] [-2.41824463e-09 1.94459574e-10 8.10342448e-10] [-2.41824463e-09 -1.94459574e-10 8.10342448e-10] [ 2.41824463e-09 -1.94459574e-10 -8.10342448e-10] [-2.41824463e-09 -1.94459574e-10 8.10342448e-10] [ 2.41824463e-09 -1.94459574e-10 -8.10342448e-10] [ 3.99446536e-09 1.29254113e-09 1.04108281e-09] [-3.99446536e-09 1.29254113e-09 -1.04108281e-09] [ 3.99446536e-09 1.29254113e-09 1.04108281e-09] [-3.99446536e-09 1.29254113e-09 -1.04108281e-09] [-3.99446536e-09 -1.29254113e-09 -1.04108281e-09] [ 3.99446536e-09 -1.29254113e-09 1.04108281e-09] [-3.99446536e-09 -1.29254113e-09 -1.04108281e-09] [ 3.99446536e-09 -1.29254113e-09 1.04108281e-09] [-5.15245366e-09 1.88661405e-09 -7.90722387e-10] [ 5.15245366e-09 1.88661405e-09 7.90722387e-10] [-5.15245366e-09 1.88661405e-09 -7.90722387e-10] [ 5.15245366e-09 1.88661405e-09 7.90722387e-10] [ 5.15245366e-09 -1.88661405e-09 7.90722387e-10] [-5.15245366e-09 -1.88661405e-09 -7.90722387e-10] [ 5.15245366e-09 -1.88661405e-09 7.90722387e-10] [-5.15245366e-09 -1.88661405e-09 -7.90722387e-10] [-8.19651241e-11 -5.62742678e-10 -2.85396789e-10] [ 8.19651241e-11 -5.62742678e-10 2.85396789e-10] [-8.19651241e-11 -5.62742678e-10 -2.85396789e-10] [ 8.19651241e-11 -5.62742678e-10 2.85396789e-10] [ 8.19651241e-11 5.62742678e-10 2.85396789e-10] [-8.19651241e-11 5.62742678e-10 -2.85396789e-10] [ 8.19651241e-11 5.62742678e-10 2.85396789e-10] [-8.19651241e-11 5.62742678e-10 -2.85396789e-10] [-5.99215507e-11 -8.81960942e-10 -1.75107294e-09] [ 5.99215507e-11 -8.81960942e-10 1.75107294e-09] [-5.99215507e-11 -8.81960942e-10 -1.75107294e-09] [ 5.99215507e-11 -8.81960942e-10 1.75107294e-09] [ 5.99215507e-11 8.81960942e-10 1.75107294e-09] [-5.99215507e-11 8.81960942e-10 -1.75107294e-09] [ 5.99215507e-11 8.81960942e-10 1.75107294e-09] [-5.99215507e-11 8.81960942e-10 -1.75107294e-09] [ 1.10928216e-09 1.54477433e-09 -5.45141156e-10] [-1.10928216e-09 1.54477433e-09 5.45141156e-10] [ 1.10928216e-09 1.54477433e-09 -5.45141156e-10] [-1.10928216e-09 1.54477433e-09 5.45141156e-10] [-1.10928216e-09 -1.54477433e-09 5.45141156e-10] [ 1.10928216e-09 -1.54477433e-09 -5.45141156e-10] [-1.10928216e-09 -1.54477433e-09 5.45141156e-10] [ 1.10928216e-09 -1.54477433e-09 -5.45141156e-10] [-6.67751467e-10 6.35903486e-10 -3.56672950e-10] [ 6.67751467e-10 6.35903486e-10 3.56672950e-10] [-6.67751467e-10 6.35903486e-10 -3.56672950e-10] [ 6.67751467e-10 6.35903486e-10 3.56672950e-10] [ 6.67751467e-10 -6.35903486e-10 3.56672950e-10] [-6.67751467e-10 -6.35903486e-10 -3.56672950e-10] [ 6.67751467e-10 -6.35903486e-10 3.56672950e-10] [-6.67751467e-10 -6.35903486e-10 -3.56672950e-10] [-1.09286843e-09 3.77321620e-11 1.09185922e-10] [ 1.09286843e-09 3.77321620e-11 -1.09185922e-10] [-1.09286843e-09 3.77321620e-11 1.09185922e-10] [ 1.09286843e-09 3.77321620e-11 -1.09185922e-10] [ 1.09286843e-09 -3.77321620e-11 -1.09185922e-10] [-1.09286843e-09 -3.77321620e-11 1.09185922e-10] [ 1.09286843e-09 -3.77321620e-11 -1.09185922e-10] [-1.09286843e-09 -3.77321620e-11 1.09185922e-10] [ 2.37448061e-09 1.49884685e-09 -5.88799744e-10] [-2.37448061e-09 1.49884685e-09 5.88799744e-10] [ 2.37448061e-09 1.49884685e-09 -5.88799744e-10] [-2.37448061e-09 1.49884685e-09 5.88799744e-10] [-2.37448061e-09 -1.49884685e-09 5.88799744e-10] [ 2.37448061e-09 -1.49884685e-09 -5.88799744e-10] [-2.37448061e-09 -1.49884685e-09 5.88799744e-10] [ 2.37448061e-09 -1.49884685e-09 -5.88799744e-10] [ 1.39797888e-09 -2.11039689e-10 -7.72721451e-10] [-1.39797888e-09 -2.11039689e-10 7.72721451e-10] [ 1.39797888e-09 -2.11039689e-10 -7.72721451e-10] [-1.39797888e-09 -2.11039689e-10 7.72721451e-10] [-1.39797888e-09 2.11039689e-10 7.72721451e-10] [ 1.39797888e-09 2.11039689e-10 -7.72721451e-10] [-1.39797888e-09 2.11039689e-10 7.72721451e-10] [ 1.39797888e-09 2.11039689e-10 -7.72721451e-10] [-7.16025966e-10 7.43572135e-10 9.74267241e-10] [ 7.16025966e-10 7.43572135e-10 -9.74267241e-10] [-7.16025966e-10 7.43572135e-10 9.74267241e-10] [ 7.16025966e-10 7.43572135e-10 -9.74267241e-10] [ 7.16025966e-10 -7.43572135e-10 -9.74267241e-10] [-7.16025966e-10 -7.43572135e-10 9.74267241e-10] [ 7.16025966e-10 -7.43572135e-10 -9.74267241e-10] [-7.16025966e-10 -7.43572135e-10 9.74267241e-10] [-1.66571542e-09 -3.97343103e-09 8.17232017e-10] [ 1.66571542e-09 -3.97343103e-09 -8.17232017e-10] [-1.66571542e-09 -3.97343103e-09 8.17232017e-10] [ 1.66571542e-09 -3.97343103e-09 -8.17232017e-10] [ 1.66571542e-09 3.97343103e-09 -8.17232017e-10] [-1.66571542e-09 3.97343103e-09 8.17232017e-10] [ 1.66571542e-09 3.97343103e-09 -8.17232017e-10] [-1.66571542e-09 3.97343103e-09 8.17232017e-10] [-1.56598775e-09 2.30520568e-10 -3.25866699e-10] [ 1.56598775e-09 2.30520568e-10 3.25866699e-10] [-1.56598775e-09 2.30520568e-10 -3.25866699e-10] [ 1.56598775e-09 2.30520568e-10 3.25866699e-10] [ 1.56598775e-09 -2.30520568e-10 3.25866699e-10] [-1.56598775e-09 -2.30520568e-10 -3.25866699e-10] [ 1.56598775e-09 -2.30520568e-10 3.25866699e-10] [-1.56598775e-09 -2.30520568e-10 -3.25866699e-10] [ 8.71314317e-10 -1.16209931e-09 9.82177212e-10] [-8.71314317e-10 -1.16209931e-09 -9.82177212e-10] [ 8.71314317e-10 -1.16209931e-09 9.82177212e-10] [-8.71314317e-10 -1.16209931e-09 -9.82177212e-10] [-8.71314317e-10 1.16209931e-09 -9.82177212e-10] [ 8.71314317e-10 1.16209931e-09 9.82177212e-10] [-8.71314317e-10 1.16209931e-09 -9.82177212e-10] [ 8.71314317e-10 1.16209931e-09 9.82177212e-10]] stress = [-1.69017960e-11 3.74758482e-12 5.29243625e-13 8.22765817e-29 -1.06218612e-11 -1.66442803e-27] energy per atom = -3.0152405204756567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0