element(s): ['Ca', 'Si'] AFLOW prototype label: A14B19_hR66_167_b2cef_2ce2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6627419', '7.9219349', '0.054730634', '0.10995619', '0.15297991', '0.21906542', '0.49912156', '0.83386845', '0.9427686', '0.19090354', '0.42750559', '0.83180081', '0.21519074', '0.38051718', '0.99060531', '0.43970547', '0.72942664'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.55473063] [0. 0. 0.60995619] [0.75087844 0. 0.25 ] [0.57377968 0.66282237 0.35372591] [0. 0. 0.65297991] [0. 0. 0.71906542] [0.41613155 0. 0.25 ] [0.5713476 0.59397884 0.30916958] [0.00951417 0.280207 0.21991247]] spacegroup = 167 cell = [[8.6627, 0, 0], [-4.33135, 7.5021182653635, 0], [0, 0, 68.6257]] ========================================= Step Time Energy fmax BFGS: 0 22:13:04 -5038.275693 23.908746 BFGS: 1 22:13:04 -5056.706358 23.820998 BFGS: 2 22:13:05 -5069.859887 23.740855 BFGS: 3 22:13:05 -5079.985466 23.666717 BFGS: 4 22:13:06 -5088.129148 23.597539 BFGS: 5 22:13:07 -5094.872905 23.532561 BFGS: 6 22:13:11 -5100.577220 23.471244 BFGS: 7 22:13:12 -5105.479626 23.413129 BFGS: 8 22:13:13 -5109.747133 23.357817 BFGS: 9 22:13:13 -5113.498241 23.305023 BFGS: 10 22:13:15 -5116.823824 23.254445 BFGS: 11 22:13:16 -5119.793555 23.205843 BFGS: 12 22:13:18 -5122.459626 23.159013 BFGS: 13 22:13:20 -5124.866942 23.113767 BFGS: 14 22:13:21 -5127.050791 23.069933 BFGS: 15 22:13:22 -5129.039389 23.027350 BFGS: 16 22:13:23 -5130.858014 22.985932 BFGS: 17 22:13:25 -5132.526749 22.945544 BFGS: 18 22:13:27 -5134.063416 22.906088 BFGS: 19 22:13:28 -5135.484041 22.867458 BFGS: 20 22:13:31 -5136.801016 22.829587 BFGS: 21 22:13:33 -5138.027575 22.792375 BFGS: 22 22:13:35 -5139.173772 22.755773 BFGS: 23 22:13:39 -5140.248203 22.719709 BFGS: 24 22:13:42 -5141.260072 22.684131 BFGS: 25 22:13:45 -5142.217406 22.648990 BFGS: 26 22:13:48 -5143.126645 22.614179 BFGS: 27 22:13:50 -5143.993501 22.579755 BFGS: 28 22:13:52 -5144.824661 22.545624 BFGS: 29 22:13:54 -5145.624957 22.511736 BFGS: 30 22:13:56 -5146.400018 22.478027 BFGS: 31 22:14:00 -5147.152207 22.444490 BFGS: 32 22:14:02 -5147.885814 22.411119 BFGS: 33 22:14:03 -5148.603281 22.377876 BFGS: 34 22:14:06 -5149.308346 22.344697 BFGS: 35 22:14:08 -5150.001842 22.311617 BFGS: 36 22:14:11 -5150.687131 22.278573 BFGS: 37 22:14:12 -5151.364261 22.245584 BFGS: 38 22:14:14 -5152.033819 22.212624 BFGS: 39 22:14:16 -5152.697589 22.179675 BFGS: 40 22:14:17 -5153.355289 22.146743 BFGS: 41 22:14:19 -5154.007287 22.113819 BFGS: 42 22:14:22 -5154.653082 22.080850 BFGS: 43 22:14:24 -5155.292768 22.047945 BFGS: 44 22:14:27 -5155.925481 22.015049 BFGS: 45 22:14:29 -5156.551421 21.982137 BFGS: 46 22:14:31 -5157.168450 21.949271 BFGS: 47 22:14:33 -5157.776709 21.916427 BFGS: 48 22:14:35 -5158.375677 21.883586 BFGS: 49 22:14:38 -5158.963581 21.850795 BFGS: 50 22:14:42 -5159.539769 21.818059 BFGS: 51 22:14:45 -5160.103780 21.785361 BFGS: 52 22:14:47 -5160.654076 21.752719 BFGS: 53 22:14:49 -5161.189615 21.720162 BFGS: 54 22:14:51 -5161.710517 21.687667 BFGS: 55 22:14:54 -5162.214050 21.655275 BFGS: 56 22:14:56 -5162.701232 21.622939 BFGS: 57 22:14:58 -5163.170797 21.590741 BFGS: 58 22:14:59 -5163.621545 21.558631 BFGS: 59 22:15:02 -5164.051665 21.526667 BFGS: 60 22:15:03 -5164.462276 21.494829 BFGS: 61 22:15:05 -5164.852164 21.463119 BFGS: 62 22:15:08 -5165.222466 21.431547 BFGS: 63 22:15:09 -5165.570067 21.400111 BFGS: 64 22:15:11 -5165.896144 21.368842 BFGS: 65 22:15:12 -5166.200079 21.337728 BFGS: 66 22:15:14 -5166.481767 21.306775 BFGS: 67 22:15:17 -5166.741788 21.275969 BFGS: 68 22:15:18 -5166.978147 21.245352 BFGS: 69 22:15:20 -5167.191905 21.214898 BFGS: 70 22:15:22 -5167.383417 21.184623 BFGS: 71 22:15:25 -5167.552171 21.154525 BFGS: 72 22:15:27 -5167.698362 21.124578 BFGS: 73 22:15:29 -5167.821839 21.094836 BFGS: 74 22:15:32 -5167.923144 21.065219 BFGS: 75 22:15:34 -5168.001510 21.035828 BFGS: 76 22:15:35 -5168.059011 21.006588 BFGS: 77 22:15:37 -5168.093489 20.977558 BFGS: 78 22:15:38 -5168.106260 20.948713 BFGS: 79 22:15:41 -5168.096883 20.920027 BFGS: 80 22:15:43 -5168.067060 20.891531 BFGS: 81 22:15:44 -5168.015194 20.863212 BFGS: 82 22:15:46 -5167.942961 20.835032 BFGS: 83 22:15:49 -5167.850092 20.807054 BFGS: 84 22:15:52 -5167.736707 20.779242 BFGS: 85 22:15:54 -5167.602909 20.751596 BFGS: 86 22:16:01 -5167.449650 20.724111 BFGS: 87 22:16:05 -5167.276651 20.696786 BFGS: 88 22:16:09 -5167.084539 20.669595 BFGS: 89 22:16:11 -5166.873239 20.642581 BFGS: 90 22:16:12 -5166.643605 20.615717 BFGS: 91 22:16:13 -5166.395026 20.589004 BFGS: 92 22:16:15 -5166.127646 20.562437 BFGS: 93 22:16:15 -5165.843045 20.536010 BFGS: 94 22:16:17 -5165.541005 20.509719 BFGS: 95 22:16:18 -5165.221255 20.483569 BFGS: 96 22:16:20 -5164.884274 20.457552 BFGS: 97 22:16:21 -5164.530518 20.431664 BFGS: 98 22:16:23 -5164.159759 20.405906 BFGS: 99 22:16:24 -5163.773262 20.380271 BFGS: 100 22:16:25 -5163.370741 20.354756 BFGS: 101 22:16:26 -5162.952549 20.329361 BFGS: 102 22:16:28 -5162.518707 20.304079 BFGS: 103 22:16:29 -5162.069519 20.278907 BFGS: 104 22:16:29 -5161.605221 20.253852 BFGS: 105 22:16:32 -5161.126581 20.228901 BFGS: 106 22:16:36 -5160.633574 20.204057 BFGS: 107 22:16:39 -5160.126154 20.179316 BFGS: 108 22:16:41 -5159.605502 20.154675 BFGS: 109 22:16:43 -5159.071008 20.130131 BFGS: 110 22:16:44 -5158.523094 20.105681 BFGS: 111 22:16:46 -5157.961987 20.081328 BFGS: 112 22:16:49 -5157.388857 20.057043 BFGS: 113 22:16:51 -5156.803123 20.032866 BFGS: 114 22:16:54 -5156.204624 20.008778 BFGS: 115 22:16:56 -5155.594267 19.984773 BFGS: 116 22:16:58 -5154.972913 19.960849 BFGS: 117 22:17:00 -5154.340077 19.937008 BFGS: 118 22:17:02 -5153.695929 19.913246 BFGS: 119 22:17:04 -5153.041522 19.889548 BFGS: 120 22:17:06 -5152.376004 19.865939 BFGS: 121 22:17:09 -5151.700861 19.842342 BFGS: 122 22:17:13 -5151.015131 19.818881 BFGS: 123 22:17:16 -5150.319694 19.795490 BFGS: 124 22:17:19 -5149.615349 19.772167 BFGS: 125 22:17:21 -5148.901481 19.748899 BFGS: 126 22:17:25 -5148.178692 19.725714 BFGS: 127 22:17:28 -5147.446912 19.702594 BFGS: 128 22:17:30 -5146.707687 19.679512 BFGS: 129 22:17:31 -5145.959391 19.656523 BFGS: 130 22:17:33 -5145.203592 19.633596 BFGS: 131 22:17:35 -5144.440075 19.610733 BFGS: 132 22:17:36 -5143.668705 19.587931 BFGS: 133 22:17:36 -5142.890646 19.565188 BFGS: 134 22:17:37 -5142.105312 19.542507 BFGS: 135 22:17:38 -5141.313616 19.519882 BFGS: 136 22:17:40 -5140.515674 19.497283 BFGS: 137 22:17:42 -5139.710463 19.474808 BFGS: 138 22:17:45 -5138.900124 19.452356 BFGS: 139 22:17:47 -5138.083517 19.429960 BFGS: 140 22:17:52 -5137.261873 19.407592 BFGS: 141 22:17:58 -5136.434120 19.385308 BFGS: 142 22:17:59 -5135.601478 19.363077 BFGS: 143 22:18:02 -5134.764221 19.340899 BFGS: 144 22:18:04 -5133.922154 19.318775 BFGS: 145 22:18:07 -5133.074908 19.296703 BFGS: 146 22:18:09 -5132.223260 19.274682 BFGS: 147 22:18:11 -5131.367795 19.252710 BFGS: 148 22:18:13 -5130.508251 19.230791 BFGS: 149 22:18:14 -5129.644920 19.208925 BFGS: 150 22:18:18 -5128.777772 19.187109 BFGS: 151 22:18:22 -5127.905547 19.027294 BFGS: 152 22:18:25 -5127.052951 19.005545 BFGS: 153 22:18:30 -5126.196598 18.983858 BFGS: 154 22:18:32 -5125.336153 18.962231 BFGS: 155 22:18:35 -5124.472316 18.940663 BFGS: 156 22:18:37 -5123.605052 18.919153 BFGS: 157 22:18:38 -5122.734327 18.897698 BFGS: 158 22:18:40 -5121.860330 18.876300 BFGS: 159 22:18:41 -5120.984987 18.992014 BFGS: 160 22:18:42 -5120.096042 18.833756 BFGS: 161 22:18:44 -5119.227701 18.949261 BFGS: 162 22:18:46 -5118.345092 18.791278 BFGS: 163 22:18:49 -5117.481450 18.770014 BFGS: 164 22:18:51 -5116.614549 18.748808 BFGS: 165 22:18:53 -5115.743806 18.727665 BFGS: 166 22:18:54 -5114.870457 18.706568 BFGS: 167 22:18:58 -5113.993933 18.685530 BFGS: 168 22:19:01 -5113.114008 18.664562 BFGS: 169 22:19:03 -5112.231212 18.643654 BFGS: 170 22:19:06 -5111.346314 18.622799 BFGS: 171 22:19:10 -5110.459064 18.602002 BFGS: 172 22:19:12 -5109.569203 18.581259 BFGS: 173 22:19:13 -5108.677753 18.560559 BFGS: 174 22:19:15 -5107.784027 18.539929 BFGS: 175 22:19:17 -5106.888501 18.519353 BFGS: 176 22:19:19 -5105.992045 18.498827 BFGS: 177 22:19:21 -5105.093111 18.478361 BFGS: 178 22:19:24 -5104.193431 18.457937 BFGS: 179 22:19:26 -5103.292488 18.437557 BFGS: 180 22:19:27 -5102.390158 18.417245 BFGS: 181 22:19:28 -5101.486026 18.396992 BFGS: 182 22:19:30 -5100.582274 18.376748 BFGS: 183 22:19:32 -5099.676752 18.356597 BFGS: 184 22:19:35 -5098.770765 18.336498 BFGS: 185 22:19:37 -5097.863552 18.316431 BFGS: 186 22:19:39 -5096.956451 18.296434 BFGS: 187 22:19:41 -5096.047993 18.276490 BFGS: 188 22:19:43 -5095.139230 18.256599 BFGS: 189 22:19:45 -5094.229976 18.236756 BFGS: 190 22:19:47 -5093.320929 18.216966 BFGS: 191 22:19:50 -5092.411078 18.197226 BFGS: 192 22:19:54 -5091.501182 18.177539 BFGS: 193 22:19:55 -5090.591654 18.157899 BFGS: 194 22:19:59 -5089.681757 18.138312 BFGS: 195 22:20:01 -5088.771665 18.118775 BFGS: 196 22:20:04 -5087.861876 18.099291 BFGS: 197 22:20:06 -5086.951659 18.079857 BFGS: 198 22:20:08 -5086.041694 18.060473 BFGS: 199 22:20:09 -5085.132190 18.041135 BFGS: 200 22:20:12 -5084.224023 18.153868 BFGS: 201 22:20:14 -5083.304243 18.002660 BFGS: 202 22:20:15 -5082.403552 17.983438 BFGS: 203 22:20:18 -5081.504079 18.095933 BFGS: 204 22:20:21 -5080.592084 17.945196 BFGS: 205 22:20:24 -5079.698852 17.926088 BFGS: 206 22:20:27 -5078.804777 17.907029 BFGS: 207 22:20:29 -5077.911416 17.888014 BFGS: 208 22:20:32 -5077.016445 17.869046 BFGS: 209 22:20:35 -5076.120952 17.850143 BFGS: 210 22:20:36 -5075.225154 17.831252 BFGS: 211 22:20:39 -5074.331193 17.943164 BFGS: 212 22:20:41 -5073.423986 17.793767 BFGS: 213 22:20:46 -5072.535166 17.775042 BFGS: 214 22:20:48 -5071.645241 17.756370 BFGS: 215 22:20:54 -5070.755546 17.737738 BFGS: 216 22:20:55 -5069.865178 17.719162 BFGS: 217 22:20:57 -5068.975003 17.700640 BFGS: 218 22:20:59 -5068.083739 17.682175 BFGS: 219 22:20:59 -5067.192888 17.663697 BFGS: 220 22:21:00 -5066.302050 17.645333 BFGS: 221 22:21:02 -5065.410765 17.627026 BFGS: 222 22:21:05 -5064.519237 17.608768 BFGS: 223 22:21:07 -5063.627791 17.590563 BFGS: 224 22:21:10 -5062.737221 17.572399 BFGS: 225 22:21:12 -5061.846197 17.554296 BFGS: 226 22:21:13 -5060.955134 17.536246 BFGS: 227 22:21:14 -5060.064870 17.518244 BFGS: 228 22:21:16 -5059.174187 17.500297 BFGS: 229 22:21:18 -5058.284466 17.482396 BFGS: 230 22:21:19 -5057.394376 17.464552 BFGS: 231 22:21:22 -5056.505303 17.446727 BFGS: 232 22:21:25 -5055.616893 17.428976 BFGS: 233 22:21:28 -5054.728089 17.411276 BFGS: 234 22:21:30 -5053.840753 17.393629 BFGS: 235 22:21:32 -5052.953528 17.376004 BFGS: 236 22:21:34 -5052.067215 17.358456 BFGS: 237 22:21:36 -5051.180698 17.340964 BFGS: 238 22:21:39 -5050.294804 17.323525 BFGS: 239 22:21:40 -5049.410057 17.306133 BFGS: 240 22:21:41 -5048.525691 17.288793 BFGS: 241 22:21:43 -5047.642185 17.271502 BFGS: 242 22:21:45 -5046.759372 17.254261 BFGS: 243 22:21:47 -5045.877227 17.237067 BFGS: 244 22:21:48 -5044.996135 17.219927 BFGS: 245 22:21:50 -5044.116050 17.202838 BFGS: 246 22:21:52 -5043.236460 17.185799 BFGS: 247 22:21:54 -5042.358142 17.168811 BFGS: 248 22:21:55 -5041.479702 17.151875 BFGS: 249 22:21:58 -5040.602714 17.134988 BFGS: 250 22:22:01 -5039.727200 17.118133 BFGS: 251 22:22:02 -5038.851851 17.101346 BFGS: 252 22:22:03 -5037.978153 17.084609 BFGS: 253 22:22:05 -5037.104912 17.067923 BFGS: 254 22:22:06 -5036.233139 17.051288 BFGS: 255 22:22:08 -5035.362684 17.034699 BFGS: 256 22:22:11 -5034.493054 17.018165 BFGS: 257 22:22:14 -5033.624387 17.001677 BFGS: 258 22:22:16 -5032.756832 16.985244 BFGS: 259 22:22:18 -5031.890635 16.968858 BFGS: 260 22:22:20 -5031.025255 16.952502 BFGS: 261 22:22:22 -5030.161450 16.936216 BFGS: 262 22:22:24 -5029.298183 16.919985 BFGS: 263 22:22:26 -5028.437203 16.903756 BFGS: 264 22:22:28 -5027.577012 16.887622 BFGS: 265 22:22:33 -5026.718392 16.871530 BFGS: 266 22:22:34 -5025.860675 16.855497 BFGS: 267 22:22:37 -5025.004086 16.839516 BFGS: 268 22:22:40 -5024.149384 16.823585 BFGS: 269 22:22:44 -5023.295181 16.807706 BFGS: 270 22:22:46 -5022.442864 16.791877 BFGS: 271 22:22:48 -5021.592156 16.776096 BFGS: 272 22:22:51 -5020.741876 16.760369 BFGS: 273 22:22:52 -5019.893456 16.744688 BFGS: 274 22:22:54 -5019.047272 16.729058 BFGS: 275 22:22:57 -5018.201401 16.713483 BFGS: 276 22:22:58 -5017.357698 16.697953 BFGS: 277 22:23:01 -5016.515364 16.682477 BFGS: 278 22:23:03 -5015.677781 16.941222 BFGS: 279 22:23:06 -5014.812282 16.651698 BFGS: 280 22:23:08 -5013.983471 16.636351 BFGS: 281 22:23:10 -5013.155859 16.621036 BFGS: 282 22:23:11 -5012.330984 16.877126 BFGS: 283 22:23:16 -5011.478061 16.590552 BFGS: 284 22:23:18 -5010.660852 16.575339 BFGS: 285 22:23:20 -5009.843522 16.560155 BFGS: 286 22:23:22 -5009.027004 16.544978 BFGS: 287 22:23:23 -5008.209457 16.529868 BFGS: 288 22:23:25 -5007.392769 16.514799 BFGS: 289 22:23:27 -5006.576206 16.499777 BFGS: 290 22:23:28 -5005.748474 15.693447 BFGS: 291 22:23:29 -5005.027402 15.678813 BFGS: 292 22:23:32 -5004.303423 15.664205 BFGS: 293 22:23:35 -5003.578623 15.918222 BFGS: 294 22:23:37 -5002.816825 15.635155 BFGS: 295 22:23:40 -5002.087113 15.620691 BFGS: 296 22:23:42 -5001.369393 16.571693 BFGS: 297 22:23:45 -5000.539161 15.859730 BFGS: 298 22:23:47 -4999.797227 15.577534 BFGS: 299 22:23:51 -4999.084780 15.563134 BFGS: 300 22:23:53 -4998.382389 16.595629 BFGS: 301 22:23:55 -4997.558421 15.801495 BFGS: 302 22:23:59 -4996.830839 15.520016 BFGS: 303 22:24:00 -4996.129824 15.505617 BFGS: 304 22:24:01 -4995.438231 16.533927 BFGS: 305 22:24:03 -4994.620151 15.476845 BFGS: 306 22:24:06 -4993.931189 15.462460 BFGS: 307 22:24:08 -4993.233199 15.448066 BFGS: 308 22:24:09 -4992.528117 15.433680 BFGS: 309 22:24:10 -4991.815817 15.419314 BFGS: 310 22:24:12 -4991.098203 15.404980 BFGS: 311 22:24:17 -4990.374223 15.390688 BFGS: 312 22:24:21 -4989.647901 15.641470 BFGS: 313 22:24:25 -4988.885392 15.362267 BFGS: 314 22:24:28 -4988.148311 15.348113 BFGS: 315 22:24:31 -4987.406498 15.334005 BFGS: 316 22:24:32 -4986.660854 15.319904 BFGS: 317 22:24:35 -4985.910943 15.305883 BFGS: 318 22:24:39 -4985.157480 15.291885 BFGS: 319 22:24:41 -4984.401010 15.277951 BFGS: 320 22:24:42 -4983.640954 15.264072 BFGS: 321 22:24:43 -4982.877770 15.250246 BFGS: 322 22:24:45 -4982.112455 15.236465 BFGS: 323 22:24:46 -4981.344375 15.222733 BFGS: 324 22:24:47 -4980.574136 15.209035 BFGS: 325 22:24:50 -4979.801718 15.195402 BFGS: 326 22:24:51 -4979.027192 15.181819 BFGS: 327 22:24:52 -4978.251237 15.168280 BFGS: 328 22:24:56 -4977.472789 15.154792 BFGS: 329 22:24:58 -4976.693406 15.141348 BFGS: 330 22:25:00 -4975.912069 15.127953 BFGS: 331 22:25:05 -4975.130240 15.114581 BFGS: 332 22:25:08 -4974.346732 15.101275 BFGS: 333 22:25:11 -4973.561714 15.088016 BFGS: 334 22:25:13 -4972.791323 16.003441 BFGS: 335 22:25:16 -4971.925625 15.061463 BFGS: 336 22:25:18 -4971.157578 15.048262 BFGS: 337 22:25:19 -4970.387094 15.035056 BFGS: 338 22:25:21 -4969.613894 15.021870 BFGS: 339 22:25:24 -4968.838746 15.008687 BFGS: 340 22:25:27 -4968.060953 14.995557 BFGS: 341 22:25:29 -4967.296042 15.904606 BFGS: 342 22:25:32 -4966.435230 14.969237 BFGS: 343 22:25:34 -4965.667894 14.956147 BFGS: 344 22:25:36 -4964.911436 15.862453 BFGS: 345 22:25:38 -4964.058274 14.929864 BFGS: 346 22:25:39 -4963.296579 14.916767 BFGS: 347 22:25:41 -4962.529443 14.903681 BFGS: 348 22:25:43 -4961.759005 14.890607 BFGS: 349 22:25:46 -4960.985375 14.877550 BFGS: 350 22:25:49 -4960.208294 14.864516 BFGS: 351 22:25:51 -4959.427647 14.851515 BFGS: 352 22:25:52 -4958.658771 15.750611 BFGS: 353 22:25:54 -4957.797144 14.825460 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-2847.460698 0.036301 BFGS: 5894 23:50:19 -2847.752367 0.060303 BFGS: 5895 23:50:20 -2847.556926 0.059960 BFGS: 5896 23:50:20 -2847.264942 0.036610 BFGS: 5897 23:50:21 -2847.383723 0.036422 BFGS: 5898 23:50:21 -2847.675709 0.060168 BFGS: 5899 23:50:22 -2847.501884 0.036235 BFGS: 5900 23:50:22 -2847.553855 0.059954 BFGS: 5901 23:50:23 -2847.529107 0.057459 BFGS: 5902 23:50:23 -2847.182995 0.036723 BFGS: 5903 23:50:24 -2847.317348 0.036504 BFGS: 5904 23:50:24 -2847.638474 0.060106 BFGS: 5905 23:50:24 -2847.445965 0.036312 BFGS: 5906 23:50:24 -2847.525592 0.036193 BFGS: 5907 23:50:25 -2847.851922 0.060451 BFGS: 5908 23:50:25 -2847.634244 0.060088 BFGS: 5909 23:50:25 -2847.308536 0.036519 BFGS: 5910 23:50:25 -2847.439724 0.036323 BFGS: 5911 23:50:25 -2847.766270 0.060307 BFGS: 5912 23:50:25 -2847.549068 0.059945 BFGS: 5913 23:50:26 -2847.222707 0.036647 BFGS: 5914 23:50:26 -2847.354652 0.036450 BFGS: 5915 23:50:26 -2847.681444 0.060165 BFGS: 5916 23:50:26 -2847.485999 0.036255 BFGS: 5917 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23:53:57 -2847.478085 0.036222 BFGS: 6678 23:53:57 -2847.546208 0.059881 BFGS: 6679 23:53:57 -2847.511757 0.036210 BFGS: 6680 23:53:57 -2847.511148 0.059862 BFGS: 6681 23:53:58 -2847.519553 0.036208 BFGS: 6682 23:53:58 -2847.503012 0.059858 BFGS: 6683 23:53:58 -2847.521380 0.036208 BFGS: 6684 23:53:58 -2847.501110 0.059857 BFGS: 6685 23:53:58 -2847.500400 0.059856 BFGS: 6686 23:53:58 -2847.422691 0.036263 BFGS: 6687 23:53:58 -2847.461242 0.036237 BFGS: 6688 23:53:59 -2847.540966 0.059884 BFGS: 6689 23:53:59 -2847.499666 0.036218 BFGS: 6690 23:53:59 -2847.501569 0.059858 BFGS: 6691 23:53:59 -2847.508454 0.036214 BFGS: 6692 23:53:59 -2847.513902 0.036211 BFGS: 6693 23:53:59 -2847.586149 0.059903 BFGS: 6694 23:53:59 -2847.526996 0.059870 BFGS: 6695 23:53:59 -2847.454937 0.036236 BFGS: 6696 23:54:00 -2847.490555 0.036222 BFGS: 6697 23:54:00 -2847.561910 0.059888 BFGS: 6698 23:54:00 -2847.503825 0.059857 BFGS: 6699 23:54:00 -2847.434044 0.036250 BFGS: 6700 23:54:00 -2847.468511 0.036231 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23:54:32 -2847.515044 0.036218 BFGS: 6773 23:54:33 -2847.494772 0.059846 BFGS: 6774 23:54:33 -2847.515474 0.036218 BFGS: 6775 23:54:34 -2847.494331 0.059846 BFGS: 6776 23:54:34 -2847.515573 0.036218 BFGS: 6777 23:54:35 -2847.515636 0.036218 BFGS: 6778 23:54:36 -2847.566871 0.059856 BFGS: 6779 23:54:36 -2847.521281 0.059851 BFGS: 6780 23:54:36 -2847.469271 0.036218 BFGS: 6781 23:54:37 -2847.497218 0.036218 BFGS: 6782 23:54:37 -2847.549742 0.059855 BFGS: 6783 23:54:38 -2847.503578 0.059848 BFGS: 6784 23:54:38 -2847.449662 0.036222 BFGS: 6785 23:54:39 -2847.478525 0.036221 BFGS: 6786 23:54:39 -2847.531952 0.059851 BFGS: 6787 23:54:40 -2847.506846 0.036220 BFGS: 6788 23:54:40 -2847.502899 0.059846 BFGS: 6789 23:54:41 -2847.513437 0.036219 BFGS: 6790 23:54:41 -2847.496120 0.059845 BFGS: 6791 23:54:42 -2847.493567 0.059844 BFGS: 6792 23:54:42 -2847.436424 0.036229 BFGS: 6793 23:54:43 -2847.466559 0.036227 BFGS: 6794 23:54:43 -2847.522842 0.059849 BFGS: 6795 23:54:44 -2847.496035 0.036224 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-2847.532601 0.059871 BFGS: 6844 23:55:08 -2847.441187 0.036267 BFGS: 6845 23:55:08 -2847.483842 0.036241 BFGS: 6846 23:55:08 -2847.575744 0.059904 BFGS: 6847 23:55:08 -2847.505059 0.059851 BFGS: 6848 23:55:08 -2847.412531 0.036285 BFGS: 6849 23:55:08 -2847.455738 0.036259 BFGS: 6850 23:55:08 -2847.548169 0.059883 BFGS: 6851 23:55:09 -2847.498698 0.036232 BFGS: 6852 23:55:09 -2847.503953 0.059849 BFGS: 6853 23:55:09 -2847.508751 0.036226 BFGS: 6854 23:55:09 -2847.493597 0.059841 BFGS: 6855 23:55:09 -2847.511113 0.036224 BFGS: 6856 23:55:09 -2847.491165 0.059840 BFGS: 6857 23:55:09 -2847.511667 0.036224 BFGS: 6858 23:55:09 -2847.512012 0.036223 BFGS: 6859 23:55:09 -2847.625428 0.059967 BFGS: 6860 23:55:10 -2847.541236 0.059887 BFGS: 6861 23:55:10 -2847.427649 0.036290 BFGS: 6862 23:55:10 -2847.478646 0.036250 BFGS: 6863 23:55:10 -2847.592657 0.059936 BFGS: 6864 23:55:10 -2847.508208 0.059856 BFGS: 6865 23:55:11 -2847.393756 0.036318 BFGS: 6866 23:55:11 -2847.445195 0.036277 BFGS: 6867 23:55:11 -2847.559623 0.059905 BFGS: 6868 23:55:11 -2847.496444 0.036236 BFGS: 6869 23:55:12 -2847.506879 0.059855 BFGS: 6870 23:55:12 -2847.508453 0.036226 BFGS: 6871 23:55:13 -2847.494516 0.059843 BFGS: 6872 23:55:13 -2847.511272 0.036224 BFGS: 6873 23:55:14 -2847.491611 0.059841 BFGS: 6874 23:55:14 -2847.511934 0.036223 BFGS: 6875 23:55:15 -2847.512346 0.036223 BFGS: 6876 23:55:15 -2847.645484 0.060004 BFGS: 6877 23:55:16 -2847.549007 0.059902 BFGS: 6878 23:55:16 -2847.415802 0.036310 BFGS: 6879 23:55:17 -2847.474197 0.036257 BFGS: 6880 23:55:17 -2847.607742 0.059964 BFGS: 6881 23:55:18 -2847.511126 0.059862 BFGS: 6882 23:55:19 -2847.377326 0.036345 BFGS: 6883 23:55:19 -2847.436061 0.036292 BFGS: 6884 23:55:20 -2847.569902 0.059924 BFGS: 6885 23:55:21 -2847.494635 0.036239 BFGS: 6886 23:55:21 -2847.509629 0.059860 BFGS: 6887 23:55:22 -2847.508363 0.036226 BFGS: 6888 23:55:23 -2847.495496 0.059845 BFGS: 6889 23:55:24 -2847.511586 0.036223 BFGS: 6890 23:55:25 -2847.492175 0.059842 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0.036551 BFGS: 7295 23:57:50 -2847.328882 0.036545 BFGS: 7296 23:57:51 -2847.624776 0.060016 BFGS: 7297 23:57:52 -2847.423096 0.059682 BFGS: 7298 23:57:53 -2847.128340 0.036849 BFGS: 7299 23:57:54 -2847.258433 0.036652 BFGS: 7300 23:57:54 -2847.552159 0.059903 BFGS: 7301 23:57:55 -2847.357509 0.059570 BFGS: 7302 23:57:56 -2847.064621 0.036948 BFGS: 7303 23:57:56 -2847.198180 0.036746 BFGS: 7304 23:57:57 -2847.490850 0.059798 BFGS: 7305 23:57:58 -2847.322341 0.036556 BFGS: 7306 23:57:59 -2847.372721 0.059596 BFGS: 7307 23:57:59 -2847.328815 0.059520 BFGS: 7308 23:58:00 -2847.038229 0.036992 BFGS: 7309 23:58:00 -2847.172152 0.036788 BFGS: 7310 23:58:01 -2847.462788 0.059750 BFGS: 7311 23:58:01 -2847.297030 0.036596 BFGS: 7312 23:58:02 -2847.347361 0.059551 BFGS: 7313 23:58:03 -2847.303849 0.059476 BFGS: 7314 23:58:03 -2847.015634 0.037031 BFGS: 7315 23:58:04 -2847.149512 0.036826 BFGS: 7316 23:58:04 -2847.437950 0.059706 BFGS: 7317 23:58:05 -2847.274704 0.036633 BFGS: 7318 23:58:05 -2847.324873 0.059511 BFGS: 7319 23:58:05 -2847.303141 0.036589 BFGS: 7320 23:58:05 -2847.298701 0.059466 BFGS: 7321 23:58:05 -2847.309856 0.036578 BFGS: 7322 23:58:05 -2847.292495 0.059455 BFGS: 7323 23:58:06 -2847.290054 0.059451 BFGS: 7324 23:58:06 -2847.006058 0.037055 BFGS: 7325 23:58:06 -2847.135438 0.036853 BFGS: 7326 23:58:06 -2847.419720 0.059676 BFGS: 7327 23:58:06 -2847.258351 0.036661 BFGS: 7328 23:58:06 -2847.308116 0.059481 BFGS: 7329 23:58:07 -2847.286598 0.036616 BFGS: 7330 23:58:07 -2847.282096 0.059435 BFGS: 7331 23:58:07 -2847.293284 0.036606 BFGS: 7332 23:58:07 -2847.297308 0.036600 BFGS: 7333 23:58:07 -2847.578590 0.059956 BFGS: 7334 23:58:08 -2847.388598 0.059622 BFGS: 7335 23:58:08 -2847.107412 0.036898 BFGS: 7336 23:58:09 -2847.231427 0.036704 BFGS: 7337 23:58:09 -2847.511764 0.059839 BFGS: 7338 23:58:09 -2847.326273 0.059513 BFGS: 7339 23:58:09 -2847.046477 0.036996 BFGS: 7340 23:58:10 -2847.173331 0.036796 BFGS: 7341 23:58:10 -2847.452878 0.059736 BFGS: 7342 23:58:10 -2847.292595 0.036608 BFGS: 7343 23:58:10 -2847.340527 0.059538 BFGS: 7344 23:58:10 -2847.298259 0.059463 BFGS: 7345 23:58:10 -2847.020091 0.037040 BFGS: 7346 23:58:11 -2847.147374 0.036839 BFGS: 7347 23:58:11 -2847.425494 0.059687 BFGS: 7348 23:58:11 -2847.267333 0.036649 BFGS: 7349 23:58:11 -2847.315272 0.059492 BFGS: 7350 23:58:11 -2847.273304 0.059418 BFGS: 7351 23:58:11 -2846.996811 0.037080 BFGS: 7352 23:58:11 -2847.124223 0.036878 BFGS: 7353 23:58:11 -2847.400797 0.059643 BFGS: 7354 23:58:12 -2847.244576 0.036687 BFGS: 7355 23:58:12 -2847.292437 0.059451 BFGS: 7356 23:58:12 -2847.272158 0.036643 BFGS: 7357 23:58:12 -2847.267207 0.059406 BFGS: 7358 23:58:12 -2847.278689 0.036632 BFGS: 7359 23:58:12 -2847.282607 0.036626 BFGS: 7360 23:58:13 -2847.553329 0.059920 BFGS: 7361 23:58:13 -2847.369792 0.059590 BFGS: 7362 23:58:13 -2847.099001 0.036921 BFGS: 7363 23:58:13 -2847.219327 0.036728 BFGS: 7364 23:58:13 -2847.489186 0.059805 BFGS: 7365 23:58:13 -2847.310199 0.059484 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0.036921 BFGS: 7390 23:58:17 -2847.218973 0.036731 BFGS: 7391 23:58:18 -2847.481523 0.059798 BFGS: 7392 23:58:18 -2847.306575 0.059478 BFGS: 7393 23:58:18 -2847.044130 0.037019 BFGS: 7394 23:58:18 -2847.162914 0.036824 BFGS: 7395 23:58:18 -2847.424843 0.059695 BFGS: 7396 23:58:18 -2847.274776 0.036639 BFGS: 7397 23:58:19 -2847.318662 0.059500 BFGS: 7398 23:58:19 -2847.278780 0.059427 BFGS: 7399 23:58:19 -2847.017268 0.037064 BFGS: 7400 23:58:19 -2847.136830 0.036868 BFGS: 7401 23:58:20 -2847.397987 0.059646 BFGS: 7402 23:58:20 -2847.249644 0.036681 BFGS: 7403 23:58:20 -2847.293676 0.059455 BFGS: 7404 23:58:20 -2847.275407 0.036638 BFGS: 7405 23:58:20 -2847.290897 0.036612 BFGS: 7406 23:58:20 -2847.549050 0.059919 BFGS: 7407 23:58:20 -2847.371973 0.059601 BFGS: 7408 23:58:20 -2847.114482 0.036906 BFGS: 7409 23:58:21 -2847.227052 0.036718 BFGS: 7410 23:58:21 -2847.483499 0.059808 BFGS: 7411 23:58:21 -2847.311659 0.059490 BFGS: 7412 23:58:21 -2847.055169 0.037005 BFGS: 7413 23:58:21 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23:58:26 -2850.434793 0.039186 BFGS: 7438 23:58:26 -2850.655984 0.040031 BFGS: 7439 23:58:26 -2850.873617 0.040571 BFGS: 7440 23:58:26 -2851.088494 0.040865 BFGS: 7441 23:58:26 -2851.301159 0.040955 BFGS: 7442 23:58:27 -2851.512025 0.040870 BFGS: 7443 23:58:27 -2851.721402 0.040859 BFGS: 7444 23:58:27 -2851.929583 0.041032 BFGS: 7445 23:58:27 -2852.136776 0.041099 BFGS: 7446 23:58:28 -2852.343205 0.041069 BFGS: 7447 23:58:28 -2852.549042 0.040952 BFGS: 7448 23:58:28 -2852.754443 0.040756 BFGS: 7449 23:58:28 -2852.959506 0.040487 BFGS: 7450 23:58:28 -2853.164368 0.040152 BFGS: 7451 23:58:29 -2853.369179 0.039757 BFGS: 7452 23:58:29 -2853.574070 0.039308 BFGS: 7453 23:58:29 -2853.779100 0.038809 BFGS: 7454 23:58:29 -2853.984374 0.038267 BFGS: 7455 23:58:30 -2854.189996 0.037683 BFGS: 7456 23:58:30 -2854.396012 0.037062 BFGS: 7457 23:58:31 -2854.602536 0.036407 BFGS: 7458 23:58:32 -2854.809652 0.035722 BFGS: 7459 23:58:32 -2855.017394 0.035010 BFGS: 7460 23:58:33 -2855.225810 0.034274 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0.021811 BFGS: 7485 23:58:44 -2860.845136 0.021721 BFGS: 7486 23:58:44 -2861.097227 0.021627 BFGS: 7487 23:58:44 -2861.353028 0.021529 BFGS: 7488 23:58:44 -2861.612928 0.021425 BFGS: 7489 23:58:44 -2861.877301 0.021317 BFGS: 7490 23:58:44 -2862.146635 0.021202 BFGS: 7491 23:58:44 -2862.421584 0.021078 BFGS: 7492 23:58:45 -2862.702832 0.020946 BFGS: 7493 23:58:45 -2862.991201 0.020803 BFGS: 7494 23:58:45 -2863.287757 0.021823 BFGS: 7495 23:58:45 -2863.593645 0.022882 BFGS: 7496 23:58:45 -2863.910429 0.023921 BFGS: 7497 23:58:46 -2864.239940 0.024936 BFGS: 7498 23:58:46 -2864.584539 0.025918 BFGS: 7499 23:58:46 -2864.947132 0.026859 BFGS: 7500 23:58:46 -2865.315086 0.027713 BFGS: 7501 23:58:46 -2865.638881 0.028368 BFGS: 7502 23:58:47 -2865.926529 0.028858 BFGS: 7503 23:58:47 -2866.184601 0.029211 BFGS: 7504 23:58:47 -2866.418312 0.029451 BFGS: 7505 23:58:47 -2866.631768 0.029598 BFGS: 7506 23:58:47 -2866.828228 0.029667 BFGS: 7507 23:58:48 -2867.010251 0.029670 BFGS: 7508 23:58:48 -2867.179876 0.029616 BFGS: 7509 23:58:48 -2867.338740 0.029513 BFGS: 7510 23:58:48 -2867.488167 0.029367 BFGS: 7511 23:58:48 -2867.629291 0.029183 BFGS: 7512 23:58:49 -2867.763048 0.028965 BFGS: 7513 23:58:49 -2867.890219 0.028718 BFGS: 7514 23:58:49 -2868.011472 0.028444 BFGS: 7515 23:58:49 -2868.127402 0.028146 BFGS: 7516 23:58:49 -2868.238506 0.027827 BFGS: 7517 23:58:49 -2868.345243 0.027488 BFGS: 7518 23:58:49 -2868.448014 0.027133 BFGS: 7519 23:58:50 -2868.547174 0.026762 BFGS: 7520 23:58:50 -2868.643034 0.026379 BFGS: 7521 23:58:50 -2868.715325 0.101967 BFGS: 7522 23:58:50 -2868.710633 0.101795 BFGS: 7523 23:58:50 -2868.703892 0.101619 BFGS: 7524 23:58:50 -2868.695054 0.101438 BFGS: 7525 23:58:50 -2868.684059 0.101254 BFGS: 7526 23:58:51 -2868.670843 0.101064 BFGS: 7527 23:58:51 -2868.655342 0.100870 BFGS: 7528 23:58:51 -2868.637500 0.100672 BFGS: 7529 23:58:51 -2868.617244 0.100468 BFGS: 7530 23:58:51 -2868.594509 0.100259 BFGS: 7531 23:58:52 -2868.569235 0.100045 BFGS: 7532 23:58:52 -2868.541348 0.099826 BFGS: 7533 23:58:52 -2868.510755 0.099601 BFGS: 7534 23:58:52 -2868.477380 0.099370 BFGS: 7535 23:58:52 -2868.441150 0.099134 BFGS: 7536 23:58:53 -2868.401989 0.098892 BFGS: 7537 23:58:53 -2868.359802 0.098643 BFGS: 7538 23:58:53 -2868.314499 0.098388 BFGS: 7539 23:58:53 -2868.265998 0.098127 BFGS: 7540 23:58:54 -2868.214198 0.097859 BFGS: 7541 23:58:54 -2868.158968 0.097584 BFGS: 7542 23:58:54 -2868.100224 0.097302 BFGS: 7543 23:58:54 -2868.037842 0.097013 BFGS: 7544 23:58:54 -2867.971707 0.096716 BFGS: 7545 23:58:55 -2867.901696 0.096411 BFGS: 7546 23:58:55 -2867.827682 0.096098 BFGS: 7547 23:58:56 -2867.749520 0.095776 BFGS: 7548 23:58:56 -2867.667041 0.095446 BFGS: 7549 23:58:57 -2867.580067 0.095107 BFGS: 7550 23:58:57 -2867.488473 0.094758 BFGS: 7551 23:58:57 -2867.392073 0.094400 BFGS: 7552 23:58:57 -2867.290671 0.094032 BFGS: 7553 23:58:58 -2867.184084 0.093652 BFGS: 7554 23:58:58 -2867.072049 0.093262 BFGS: 7555 23:58:59 -2866.954353 0.092861 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-2857.187602 0.070224 BFGS: 7604 23:59:14 -2856.916047 0.069894 BFGS: 7605 23:59:14 -2856.641931 0.069560 BFGS: 7606 23:59:15 -2856.365271 0.069220 BFGS: 7607 23:59:15 -2856.086065 0.068876 BFGS: 7608 23:59:15 -2855.804294 0.068527 BFGS: 7609 23:59:16 -2855.520813 0.068166 BFGS: 7610 23:59:16 -2855.233625 0.067807 BFGS: 7611 23:59:17 -2854.943954 0.067443 BFGS: 7612 23:59:17 -2854.653488 0.067071 BFGS: 7613 23:59:17 -2854.358238 0.066699 BFGS: 7614 23:59:18 -2854.060482 0.066321 BFGS: 7615 23:59:18 -2853.760206 0.065937 BFGS: 7616 23:59:18 -2853.457404 0.065549 BFGS: 7617 23:59:19 -2853.152154 0.065157 BFGS: 7618 23:59:19 -2852.844450 0.064759 BFGS: 7619 23:59:19 -2852.534341 0.064357 BFGS: 7620 23:59:20 -2852.221844 0.063951 BFGS: 7621 23:59:20 -2851.906908 0.063539 BFGS: 7622 23:59:21 -2851.589534 0.063123 BFGS: 7623 23:59:22 -2851.269760 0.062703 BFGS: 7624 23:59:22 -2850.947611 0.062278 BFGS: 7625 23:59:23 -2850.623052 0.061849 BFGS: 7626 23:59:23 -2850.296121 0.061416 BFGS: 7627 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00:07:29 -2847.523072 0.059900 BFGS: 9718 00:07:29 -2847.478910 0.059819 BFGS: 9719 00:07:29 -2847.192141 0.036752 BFGS: 9720 00:07:29 -2847.310168 0.036554 BFGS: 9721 00:07:30 -2847.595726 0.060036 BFGS: 9722 00:07:30 -2847.426431 0.036361 BFGS: 9723 00:07:30 -2847.498181 0.036243 BFGS: 9724 00:07:30 -2847.788809 0.060385 BFGS: 9725 00:07:30 -2847.592890 0.060027 BFGS: 9726 00:07:30 -2847.301410 0.036566 BFGS: 9727 00:07:30 -2847.419985 0.036371 BFGS: 9728 00:07:31 -2847.713131 0.060243 BFGS: 9729 00:07:31 -2847.516505 0.059887 BFGS: 9730 00:07:31 -2847.221338 0.036694 BFGS: 9731 00:07:31 -2847.342117 0.036496 BFGS: 9732 00:07:31 -2847.637048 0.060106 BFGS: 9733 00:07:31 -2847.461538 0.036302 BFGS: 9734 00:07:32 -2847.513984 0.059884 BFGS: 9735 00:07:32 -2847.489366 0.036258 BFGS: 9736 00:07:32 -2847.506685 0.036230 BFGS: 9737 00:07:32 -2847.811674 0.060407 BFGS: 9738 00:07:32 -2847.606824 0.060044 BFGS: 9739 00:07:32 -2847.301167 0.036557 BFGS: 9740 00:07:32 -2847.425010 0.036360 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-2847.282460 0.036565 BFGS: 9789 00:07:40 -2847.618231 0.060052 BFGS: 9790 00:07:40 -2847.417693 0.036363 BFGS: 9791 00:07:40 -2847.501287 0.036239 BFGS: 9792 00:07:40 -2847.840098 0.060418 BFGS: 9793 00:07:40 -2847.614365 0.060044 BFGS: 9794 00:07:41 -2847.275060 0.036575 BFGS: 9795 00:07:41 -2847.411679 0.036372 BFGS: 9796 00:07:41 -2847.751980 0.060271 BFGS: 9797 00:07:41 -2847.526092 0.059897 BFGS: 9798 00:07:41 -2847.184598 0.036707 BFGS: 9799 00:07:41 -2847.322795 0.036503 BFGS: 9800 00:07:42 -2847.664149 0.060125 BFGS: 9801 00:07:42 -2847.459773 0.036300 BFGS: 9802 00:07:42 -2847.523177 0.059893 BFGS: 9803 00:07:42 -2847.491746 0.036253 BFGS: 9804 00:07:42 -2847.490225 0.059838 BFGS: 9805 00:07:42 -2847.499245 0.036243 BFGS: 9806 00:07:42 -2847.503919 0.036236 BFGS: 9807 00:07:42 -2847.853753 0.060423 BFGS: 9808 00:07:42 -2847.621270 0.060048 BFGS: 9809 00:07:43 -2847.272279 0.036569 BFGS: 9810 00:07:43 -2847.412494 0.036368 BFGS: 9811 00:07:43 -2847.759831 0.060270 BFGS: 9812 00:07:43 -2847.529622 0.059900 BFGS: 9813 00:07:43 -2847.184224 0.036695 BFGS: 9814 00:07:43 -2847.323742 0.036494 BFGS: 9815 00:07:43 -2847.669330 0.060125 BFGS: 9816 00:07:43 -2847.462291 0.036296 BFGS: 9817 00:07:43 -2847.526736 0.059896 BFGS: 9818 00:07:44 -2847.494661 0.036249 BFGS: 9819 00:07:44 -2847.493390 0.059842 BFGS: 9820 00:07:44 -2847.502257 0.036239 BFGS: 9821 00:07:44 -2847.485567 0.059830 BFGS: 9822 00:07:44 -2847.482621 0.059825 BFGS: 9823 00:07:44 -2847.132946 0.036771 BFGS: 9824 00:07:44 -2847.274548 0.036566 BFGS: 9825 00:07:44 -2847.625589 0.060057 BFGS: 9826 00:07:44 -2847.415540 0.036363 BFGS: 9827 00:07:45 -2847.502738 0.036237 BFGS: 9828 00:07:45 -2847.848900 0.060415 BFGS: 9829 00:07:45 -2847.618711 0.060044 BFGS: 9830 00:07:45 -2847.273435 0.036567 BFGS: 9831 00:07:46 -2847.412266 0.036367 BFGS: 9832 00:07:46 -2847.756008 0.060264 BFGS: 9833 00:07:46 -2847.528046 0.059898 BFGS: 9834 00:07:46 -2847.186260 0.036691 BFGS: 9835 00:07:47 -2847.324435 0.036493 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0.059828 BFGS: 9860 00:07:51 -2847.482528 0.059824 BFGS: 9861 00:07:51 -2847.185130 0.036670 BFGS: 9862 00:07:51 -2847.306321 0.036505 BFGS: 9863 00:07:51 -2847.603802 0.060010 BFGS: 9864 00:07:51 -2847.426912 0.036342 BFGS: 9865 00:07:51 -2847.501674 0.036240 BFGS: 9866 00:07:52 -2847.798359 0.060306 BFGS: 9867 00:07:52 -2847.599546 0.060003 BFGS: 9868 00:07:52 -2847.302955 0.036510 BFGS: 9869 00:07:52 -2847.423231 0.036347 BFGS: 9870 00:07:52 -2847.719532 0.060186 BFGS: 9871 00:07:52 -2847.521362 0.059883 BFGS: 9872 00:07:52 -2847.225322 0.036615 BFGS: 9873 00:07:52 -2847.345789 0.036452 BFGS: 9874 00:07:52 -2847.641820 0.060067 BFGS: 9875 00:07:52 -2847.465634 0.036289 BFGS: 9876 00:07:53 -2847.518594 0.059879 BFGS: 9877 00:07:53 -2847.493687 0.036251 BFGS: 9878 00:07:53 -2847.489730 0.059835 BFGS: 9879 00:07:53 -2847.500274 0.036242 BFGS: 9880 00:07:53 -2847.482957 0.059825 BFGS: 9881 00:07:53 -2847.501819 0.036240 BFGS: 9882 00:07:53 -2847.502783 0.036239 BFGS: 9883 00:07:53 -2847.787020 0.060278 BFGS: 9884 00:07:53 -2847.596093 0.059993 BFGS: 9885 00:07:54 -2847.311574 0.036492 BFGS: 9886 00:07:54 -2847.427274 0.036339 BFGS: 9887 00:07:54 -2847.712017 0.060166 BFGS: 9888 00:07:54 -2847.521109 0.059881 BFGS: 9889 00:07:54 -2847.235821 0.036593 BFGS: 9890 00:07:54 -2847.352160 0.036439 BFGS: 9891 00:07:55 -2847.637264 0.060054 BFGS: 9892 00:07:55 -2847.467890 0.036286 BFGS: 9893 00:07:55 -2847.518317 0.059877 BFGS: 9894 00:07:55 -2847.494996 0.036250 BFGS: 9895 00:07:55 -2847.490448 0.059835 BFGS: 9896 00:07:55 -2847.501360 0.036241 BFGS: 9897 00:07:55 -2847.483902 0.059825 BFGS: 9898 00:07:56 -2847.481439 0.059822 BFGS: 9899 00:07:56 -2847.194501 0.036649 BFGS: 9900 00:07:56 -2847.311646 0.036494 BFGS: 9901 00:07:57 -2847.598357 0.059996 BFGS: 9902 00:07:57 -2847.428166 0.036339 BFGS: 9903 00:07:58 -2847.500423 0.036243 BFGS: 9904 00:07:58 -2847.787966 0.060281 BFGS: 9905 00:07:58 -2847.594975 0.059992 BFGS: 9906 00:07:59 -2847.307325 0.036500 BFGS: 9907 00:07:59 -2847.424215 0.036344 BFGS: 9908 00:07:59 -2847.712171 0.060167 BFGS: 9909 00:08:00 -2847.519265 0.059878 BFGS: 9910 00:08:00 -2847.231018 0.036602 BFGS: 9911 00:08:00 -2847.348490 0.036445 BFGS: 9912 00:08:00 -2847.636744 0.060054 BFGS: 9913 00:08:01 -2847.465418 0.036290 BFGS: 9914 00:08:01 -2847.516582 0.059874 BFGS: 9915 00:08:01 -2847.492803 0.036253 BFGS: 9916 00:08:01 -2847.488427 0.059832 BFGS: 9917 00:08:01 -2847.499233 0.036245 BFGS: 9918 00:08:02 -2847.481815 0.059822 BFGS: 9919 00:08:02 -2847.500743 0.036243 BFGS: 9920 00:08:02 -2847.501682 0.036241 BFGS: 9921 00:08:02 -2847.805233 0.060311 BFGS: 9922 00:08:02 -2847.602207 0.060004 BFGS: 9923 00:08:03 -2847.298430 0.036514 BFGS: 9924 00:08:03 -2847.421463 0.036349 BFGS: 9925 00:08:03 -2847.725768 0.060191 BFGS: 9926 00:08:03 -2847.522662 0.059884 BFGS: 9927 00:08:03 -2847.217786 0.036623 BFGS: 9928 00:08:03 -2847.341635 0.036457 BFGS: 9929 00:08:03 -2847.646484 0.060071 BFGS: 9930 00:08:03 -2847.464850 0.036291 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0.059827 BFGS: 9955 00:08:08 -2847.482456 0.059823 BFGS: 9956 00:08:08 -2847.157641 0.036738 BFGS: 9957 00:08:08 -2847.289974 0.036547 BFGS: 9958 00:08:08 -2847.615059 0.060036 BFGS: 9959 00:08:08 -2847.421323 0.036358 BFGS: 9960 00:08:08 -2847.481060 0.059820 BFGS: 9961 00:08:09 -2847.452037 0.036314 BFGS: 9962 00:08:09 -2847.471106 0.036286 BFGS: 9963 00:08:09 -2847.794651 0.060328 BFGS: 9964 00:08:09 -2847.578987 0.059979 BFGS: 9965 00:08:09 -2847.255732 0.036598 BFGS: 9966 00:08:09 -2847.386663 0.036409 BFGS: 9967 00:08:09 -2847.709701 0.060191 BFGS: 9968 00:08:09 -2847.495030 0.059843 BFGS: 9969 00:08:09 -2847.172475 0.036719 BFGS: 9970 00:08:10 -2847.303797 0.036529 BFGS: 9971 00:08:10 -2847.626462 0.060056 BFGS: 9972 00:08:10 -2847.434101 0.036340 BFGS: 9973 00:08:10 -2847.493248 0.059840 BFGS: 9974 00:08:10 -2847.464563 0.036296 BFGS: 9975 00:08:10 -2847.483484 0.036268 BFGS: 9976 00:08:10 -2847.804174 0.060347 BFGS: 9977 00:08:10 -2847.590208 0.059998 BFGS: 9978 00:08:11 -2847.269698 0.036580 BFGS: 9979 00:08:11 -2847.399456 0.036391 BFGS: 9980 00:08:11 -2847.719682 0.060210 BFGS: 9981 00:08:11 -2847.506660 0.059862 BFGS: 9982 00:08:12 -2847.186783 0.036701 BFGS: 9983 00:08:12 -2847.316943 0.036511 BFGS: 9984 00:08:12 -2847.636817 0.060074 BFGS: 9985 00:08:12 -2847.446074 0.036323 BFGS: 9986 00:08:13 -2847.504552 0.059859 BFGS: 9987 00:08:13 -2847.476257 0.036279 BFGS: 9988 00:08:13 -2847.495015 0.036251 BFGS: 9989 00:08:13 -2847.812789 0.060364 BFGS: 9990 00:08:14 -2847.600572 0.060017 BFGS: 9991 00:08:14 -2847.282902 0.036562 BFGS: 9992 00:08:14 -2847.411464 0.036374 BFGS: 9993 00:08:14 -2847.728831 0.060227 BFGS: 9994 00:08:14 -2847.517503 0.059881 BFGS: 9995 00:08:14 -2847.200380 0.036683 BFGS: 9996 00:08:14 -2847.329360 0.036494 BFGS: 9997 00:08:14 -2847.646412 0.060092 BFGS: 9998 00:08:14 -2847.457321 0.036307 BFGS: 9999 00:08:15 -2847.515122 0.059877 BFGS: 10000 00:08:15 -2847.487226 0.036262 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00013189037178967146 eV/Angstrom Maximum stress component: 0.00041944693510513983 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[9.14487044e-30 2.01692811e-30 1.76735831e-29] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [0.00000000e+00 1.00000000e+00 5.62899389e-01] [1.00000000e+00 1.00000000e+00 9.37100611e-01] [6.66666667e-01 3.33333333e-01 8.96232722e-01] [6.66666667e-01 3.33333333e-01 2.70433944e-01] [3.33333333e-01 6.66666667e-01 2.29566056e-01] [3.33333333e-01 6.66666667e-01 6.03767278e-01] [0.00000000e+00 6.56747544e-17 4.37100611e-01] [0.00000000e+00 0.00000000e+00 6.28993888e-02] [6.66666667e-01 3.33333333e-01 7.70433944e-01] [6.66666667e-01 3.33333333e-01 3.96232722e-01] [3.33333333e-01 6.66666667e-01 1.03767278e-01] [3.33333333e-01 6.66666667e-01 7.29566056e-01] [0.00000000e+00 1.00000000e+00 6.04588877e-01] [1.00000000e+00 1.00000000e+00 8.95411123e-01] [6.66666667e-01 3.33333333e-01 9.37922210e-01] [6.66666667e-01 3.33333333e-01 2.28744456e-01] [3.33333333e-01 6.66666667e-01 2.71255544e-01] [3.33333333e-01 6.66666667e-01 5.62077790e-01] [0.00000000e+00 7.22129278e-17 3.95411123e-01] [0.00000000e+00 0.00000000e+00 1.04588877e-01] [6.66666667e-01 3.33333333e-01 7.28744456e-01] [6.66666667e-01 3.33333333e-01 4.37922210e-01] [3.33333333e-01 6.66666667e-01 6.20777897e-02] [3.33333333e-01 6.66666667e-01 7.71255544e-01] [8.22818500e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 8.22818500e-01 2.50000000e-01] [1.77181500e-01 1.77181500e-01 2.50000000e-01] [4.89485167e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.56151834e-01 5.83333333e-01] [8.43848166e-01 5.10514833e-01 5.83333333e-01] [1.56151834e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.89485167e-01 9.16666667e-01] [5.10514833e-01 8.43848166e-01 9.16666667e-01] [1.77181500e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.77181500e-01 7.50000000e-01] [8.22818500e-01 8.22818500e-01 7.50000000e-01] [8.43848166e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.10514833e-01 8.33333333e-02] [4.89485167e-01 1.56151834e-01 8.33333333e-02] [5.10514833e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.43848166e-01 4.16666667e-01] [1.56151834e-01 4.89485167e-01 4.16666667e-01] [6.64885002e-01 6.70763932e-01 3.27446946e-01] [3.29236068e-01 9.94121069e-01 3.27446946e-01] [5.87893063e-03 3.35114998e-01 3.27446946e-01] [6.70763932e-01 6.64885002e-01 1.72553054e-01] [9.94121069e-01 3.29236068e-01 1.72553054e-01] [3.35114998e-01 5.87893063e-03 1.72553054e-01] [3.31551669e-01 4.09726581e-03 6.60780279e-01] [9.95902734e-01 3.27454403e-01 6.60780279e-01] [6.72545597e-01 6.68448331e-01 6.60780279e-01] [3.37430599e-01 9.98218335e-01 5.05886387e-01] [6.60787736e-01 6.62569401e-01 5.05886387e-01] [1.78166482e-03 3.39212264e-01 5.05886387e-01] [9.98218335e-01 3.37430599e-01 9.94113613e-01] [6.62569401e-01 6.60787736e-01 9.94113613e-01] [3.39212264e-01 1.78166482e-03 9.94113613e-01] [4.09726581e-03 3.31551669e-01 8.39219721e-01] [3.27454403e-01 9.95902734e-01 8.39219721e-01] [6.68448331e-01 6.72545597e-01 8.39219721e-01] [3.35114998e-01 3.29236068e-01 6.72553054e-01] [6.70763932e-01 5.87893063e-03 6.72553054e-01] [9.94121069e-01 6.64885002e-01 6.72553054e-01] [3.29236068e-01 3.35114998e-01 8.27446946e-01] [5.87893063e-03 6.70763932e-01 8.27446946e-01] [6.64885002e-01 9.94121069e-01 8.27446946e-01] [1.78166482e-03 6.62569401e-01 5.88638749e-03] [3.37430599e-01 3.39212264e-01 5.88638749e-03] [6.60787736e-01 9.98218335e-01 5.88638749e-03] [9.95902734e-01 6.68448331e-01 1.60780279e-01] [6.72545597e-01 4.09726581e-03 1.60780279e-01] [3.31551669e-01 3.27454403e-01 1.60780279e-01] [6.68448331e-01 9.95902734e-01 3.39219721e-01] [4.09726581e-03 6.72545597e-01 3.39219721e-01] [3.27454403e-01 3.31551669e-01 3.39219721e-01] [6.62569401e-01 1.78166482e-03 4.94113613e-01] [3.39212264e-01 3.37430599e-01 4.94113613e-01] [9.98218335e-01 6.60787736e-01 4.94113613e-01] [0.00000000e+00 1.00000000e+00 6.42809811e-01] [1.00000000e+00 1.00000000e+00 8.57190189e-01] [6.66666667e-01 3.33333333e-01 9.76143144e-01] [6.66666667e-01 3.33333333e-01 1.90523522e-01] [3.33333333e-01 6.66666667e-01 3.09476478e-01] [3.33333333e-01 6.66666667e-01 5.23856856e-01] [0.00000000e+00 7.73065212e-17 3.57190189e-01] [0.00000000e+00 0.00000000e+00 1.42809811e-01] [6.66666667e-01 3.33333333e-01 6.90523522e-01] [6.66666667e-01 3.33333333e-01 4.76143144e-01] [3.33333333e-01 6.66666667e-01 2.38568558e-02] [3.33333333e-01 6.66666667e-01 8.09476478e-01] [1.00000000e+00 1.00000000e+00 6.84594498e-01] [1.00000000e+00 1.00000000e+00 8.15405502e-01] [6.66666667e-01 3.33333333e-01 1.79278315e-02] [6.66666667e-01 3.33333333e-01 1.48738835e-01] [3.33333333e-01 6.66666667e-01 3.51261165e-01] [3.33333333e-01 6.66666667e-01 4.82072168e-01] [0.00000000e+00 0.00000000e+00 3.15405502e-01] [0.00000000e+00 0.00000000e+00 1.84594498e-01] [6.66666667e-01 3.33333333e-01 6.48738835e-01] [6.66666667e-01 3.33333333e-01 5.17927832e-01] [3.33333333e-01 6.66666667e-01 9.82072168e-01] [3.33333333e-01 6.66666667e-01 8.51261165e-01] [5.16239487e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.16239487e-01 2.50000000e-01] [4.83760513e-01 4.83760513e-01 2.50000000e-01] [1.82906154e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.49572821e-01 5.83333333e-01] [1.50427179e-01 8.17093846e-01 5.83333333e-01] [8.49572821e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 1.82906154e-01 9.16666667e-01] [8.17093846e-01 1.50427179e-01 9.16666667e-01] [4.83760513e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.83760513e-01 7.50000000e-01] [5.16239487e-01 5.16239487e-01 7.50000000e-01] [1.50427179e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.17093846e-01 8.33333333e-02] [1.82906154e-01 8.49572821e-01 8.33333333e-02] [8.17093846e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.50427179e-01 4.16666667e-01] [8.49572821e-01 1.82906154e-01 4.16666667e-01] [4.37526471e-01 3.52795001e-01 3.00848455e-01] [6.47204999e-01 8.47314708e-02 3.00848455e-01] [9.15268529e-01 5.62473529e-01 3.00848455e-01] [3.52795001e-01 4.37526471e-01 1.99151545e-01] [8.47314708e-02 6.47204999e-01 1.99151545e-01] [5.62473529e-01 9.15268529e-01 1.99151545e-01] [1.04193138e-01 6.86128334e-01 6.34181788e-01] [3.13871666e-01 4.18064804e-01 6.34181788e-01] [5.81935196e-01 8.95806862e-01 6.34181788e-01] [1.94616673e-02 7.70859805e-01 5.32484878e-01] [7.51398138e-01 9.80538333e-01 5.32484878e-01] [2.29140195e-01 2.48601862e-01 5.32484878e-01] [7.70859805e-01 1.94616673e-02 9.67515122e-01] [9.80538333e-01 7.51398138e-01 9.67515122e-01] [2.48601862e-01 2.29140195e-01 9.67515122e-01] [6.86128334e-01 1.04193138e-01 8.65818212e-01] [4.18064804e-01 3.13871666e-01 8.65818212e-01] [8.95806862e-01 5.81935196e-01 8.65818212e-01] [5.62473529e-01 6.47204999e-01 6.99151545e-01] [3.52795001e-01 9.15268529e-01 6.99151545e-01] [8.47314708e-02 4.37526471e-01 6.99151545e-01] [6.47204999e-01 5.62473529e-01 8.00848455e-01] [9.15268529e-01 3.52795001e-01 8.00848455e-01] [4.37526471e-01 8.47314708e-02 8.00848455e-01] [2.29140195e-01 9.80538333e-01 3.24848784e-02] [1.94616673e-02 2.48601862e-01 3.24848784e-02] [7.51398138e-01 7.70859805e-01 3.24848784e-02] [3.13871666e-01 8.95806862e-01 1.34181788e-01] [5.81935196e-01 6.86128334e-01 1.34181788e-01] [1.04193138e-01 4.18064804e-01 1.34181788e-01] [8.95806862e-01 3.13871666e-01 3.65818212e-01] [6.86128334e-01 5.81935196e-01 3.65818212e-01] [4.18064804e-01 1.04193138e-01 3.65818212e-01] [9.80538333e-01 2.29140195e-01 4.67515122e-01] [2.48601862e-01 1.94616673e-02 4.67515122e-01] [7.70859805e-01 7.51398138e-01 4.67515122e-01] [9.55592331e-01 2.29425524e-01 2.19183722e-01] [7.70574476e-01 7.26166807e-01 2.19183722e-01] [2.73833193e-01 4.44076693e-02 2.19183722e-01] [2.29425524e-01 9.55592331e-01 2.80816278e-01] [7.26166807e-01 7.70574476e-01 2.80816278e-01] [4.44076693e-02 2.73833193e-01 2.80816278e-01] [6.22258997e-01 5.62758857e-01 5.52517055e-01] [4.37241143e-01 5.95001400e-02 5.52517055e-01] [9.40499860e-01 3.77741003e-01 5.52517055e-01] [8.96092191e-01 2.88925664e-01 6.14149612e-01] [3.92833473e-01 1.03907809e-01 6.14149612e-01] [7.11074336e-01 6.07166527e-01 6.14149612e-01] [2.88925664e-01 8.96092191e-01 8.85850388e-01] [1.03907809e-01 3.92833473e-01 8.85850388e-01] [6.07166527e-01 7.11074336e-01 8.85850388e-01] [5.62758857e-01 6.22258997e-01 9.47482945e-01] [5.95001400e-02 4.37241143e-01 9.47482945e-01] [3.77741003e-01 9.40499860e-01 9.47482945e-01] [4.44076693e-02 7.70574476e-01 7.80816278e-01] [2.29425524e-01 2.73833193e-01 7.80816278e-01] [7.26166807e-01 9.55592331e-01 7.80816278e-01] [7.70574476e-01 4.44076693e-02 7.19183722e-01] [2.73833193e-01 2.29425524e-01 7.19183722e-01] [9.55592331e-01 7.26166807e-01 7.19183722e-01] [7.11074336e-01 1.03907809e-01 1.14149612e-01] [8.96092191e-01 6.07166527e-01 1.14149612e-01] [3.92833473e-01 2.88925664e-01 1.14149612e-01] [4.37241143e-01 3.77741003e-01 5.25170549e-02] [9.40499860e-01 5.62758857e-01 5.25170549e-02] [6.22258997e-01 5.95001400e-02 5.25170549e-02] [3.77741003e-01 4.37241143e-01 4.47482945e-01] [5.62758857e-01 9.40499860e-01 4.47482945e-01] [5.95001400e-02 6.22258997e-01 4.47482945e-01] [1.03907809e-01 7.11074336e-01 3.85850388e-01] [6.07166527e-01 8.96092191e-01 3.85850388e-01] [2.88925664e-01 3.92833473e-01 3.85850388e-01]] cellpar = Cell([[16.063241658451613, -4.4026765960681874e-16, 1.2501848339105106e-15], [-8.031620829225806, 13.911175343347576, -6.265352930319566e-16], [9.930153486402255e-15, 1.2479060647672037e-15, 142.04579248084102]]) forces = [[ 1.74317432e-45 -3.04832844e-31 2.49009717e-29] [-1.31996493e-31 -5.10724274e-47 -6.22524291e-30] [ 3.51990649e-31 -3.04832844e-31 -2.49009717e-29] [-4.35194993e-46 -5.46902393e-47 -6.22524291e-30] [ 3.51990649e-31 -6.09665687e-31 2.49009717e-29] [-4.35194993e-46 -5.46902393e-47 -6.22524291e-30] [-1.27757404e-21 -1.74038057e-22 -1.80638614e-05] [ 1.25395235e-21 1.38238332e-22 1.80638614e-05] [-1.30119573e-21 -1.33124085e-22 -1.80638614e-05] [ 1.25690506e-21 1.38238332e-22 1.80638614e-05] [-1.28052675e-21 -1.48466825e-22 -1.80638614e-05] [ 1.30562480e-21 1.45909701e-22 1.80638614e-05] [ 1.24804693e-21 1.84266550e-22 1.80638614e-05] [-1.25690506e-21 -1.38238332e-22 -1.80638614e-05] [ 1.27757404e-21 1.33124085e-22 1.80638614e-05] [-1.24214150e-21 -1.38238332e-22 -1.80638614e-05] [ 1.29233760e-21 1.28009839e-22 1.80638614e-05] [-1.30562480e-21 -1.45909701e-22 -1.80638614e-05] [ 1.21497725e-21 1.29258709e-22 1.70417350e-05] [-1.21497725e-21 -1.39487202e-22 -1.70417350e-05] [ 1.22678810e-21 1.29258709e-22 1.70417350e-05] [-1.22678810e-21 -1.19030216e-22 -1.70417350e-05] [ 1.22678810e-21 1.29258709e-22 1.70417350e-05] [-1.23269352e-21 -1.29258709e-22 -1.70417350e-05] [-1.14411217e-21 -1.49715695e-22 -1.70417350e-05] [ 1.15592302e-21 2.00858159e-22 1.70417350e-05] [-1.15592302e-21 -1.49715695e-22 -1.70417350e-05] [ 1.19135556e-21 1.80401174e-22 1.70417350e-05] [-1.14411217e-21 -1.49715695e-22 -1.70417350e-05] [ 1.17363929e-21 1.90629667e-22 1.70417350e-05] [ 3.31094091e-05 -8.66561766e-22 2.56381445e-21] [-1.65547046e-05 2.86735894e-05 -1.30120037e-21] [-1.65547046e-05 -2.86735894e-05 -1.28984658e-21] [ 3.31094091e-05 -9.07475738e-22 2.56707827e-21] [-1.65547046e-05 2.86735894e-05 -1.29956846e-21] [-1.65547046e-05 -2.86735894e-05 -1.28459387e-21] [ 3.31094091e-05 -8.66561766e-22 2.57034209e-21] [-1.65547046e-05 2.86735894e-05 -1.31262374e-21] [-1.65547046e-05 -2.86735894e-05 -1.28484885e-21] [-3.31094091e-05 9.07475738e-22 -2.56055063e-21] [ 1.65547046e-05 -2.86735894e-05 1.30283228e-21] [ 1.65547046e-05 2.86735894e-05 1.27480241e-21] [-3.31094091e-05 8.66561766e-22 -2.57686973e-21] [ 1.65547046e-05 -2.86735894e-05 1.30120037e-21] [ 1.65547046e-05 2.86735894e-05 1.27679130e-21] [-3.31094091e-05 9.07475738e-22 -2.57034209e-21] [ 1.65547046e-05 -2.86735894e-05 1.30609610e-21] [ 1.65547046e-05 2.86735894e-05 1.26526593e-21] [ 2.22094034e-05 -1.21310288e-05 3.93524161e-05] [-5.98922586e-07 2.52994220e-05 3.93524161e-05] [-2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.22094034e-05 1.21310288e-05 -3.93524161e-05] [-5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [ 2.22094034e-05 -1.21310288e-05 3.93524161e-05] [-5.98922586e-07 2.52994220e-05 3.93524161e-05] [-2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.22094034e-05 1.21310288e-05 -3.93524161e-05] [-5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [ 2.22094034e-05 -1.21310288e-05 3.93524161e-05] [-5.98922586e-07 2.52994220e-05 3.93524161e-05] [-2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.22094034e-05 1.21310288e-05 -3.93524161e-05] [-5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [-2.22094034e-05 1.21310288e-05 -3.93524161e-05] [ 5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [ 2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.22094034e-05 -1.21310288e-05 3.93524161e-05] [ 5.98922586e-07 2.52994220e-05 3.93524161e-05] [-2.22094034e-05 1.21310288e-05 -3.93524161e-05] [ 5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [ 2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.22094034e-05 -1.21310288e-05 3.93524161e-05] [ 5.98922586e-07 2.52994220e-05 3.93524161e-05] [-2.22094034e-05 1.21310288e-05 -3.93524161e-05] [ 5.98922586e-07 -2.52994220e-05 -3.93524161e-05] [ 2.16104809e-05 1.31683932e-05 -3.93524161e-05] [ 2.16104809e-05 -1.31683932e-05 3.93524161e-05] [-2.22094034e-05 -1.21310288e-05 3.93524161e-05] [ 5.98922586e-07 2.52994220e-05 3.93524161e-05] [-9.21725447e-21 -1.17403102e-21 -1.31890372e-04] [ 9.20249091e-21 1.17914526e-21 1.31890372e-04] [-9.22020718e-21 -1.15868828e-21 -1.31890372e-04] [ 9.20249091e-21 1.17914526e-21 1.31890372e-04] [-9.20544362e-21 -1.15357403e-21 -1.31890372e-04] [ 9.20249091e-21 1.17914526e-21 1.31890372e-04] [ 9.18477464e-21 1.17914526e-21 1.31890372e-04] [-9.20249091e-21 -1.17914526e-21 -1.31890372e-04] [ 9.19953820e-21 1.16380253e-21 1.31890372e-04] [-9.20249091e-21 -1.17914526e-21 -1.31890372e-04] [ 9.21134904e-21 1.16380253e-21 1.31890372e-04] [-9.19068006e-21 -1.19960225e-21 -1.31890372e-04] [ 1.41493258e-21 1.80780751e-22 2.05777869e-05] [-1.42969614e-21 -1.91009244e-22 -2.05777869e-05] [ 1.41493258e-21 1.80780751e-22 2.05777869e-05] [-1.43855428e-21 -1.85894998e-22 -2.05777869e-05] [ 1.46808139e-21 1.91009244e-22 2.05777869e-05] [-1.45331783e-21 -1.80780751e-22 -2.05777869e-05] [-1.42674343e-21 -2.01237737e-22 -2.05777869e-05] [ 1.45036512e-21 2.06351983e-22 2.05777869e-05] [-1.42674343e-21 -2.01237737e-22 -2.05777869e-05] [ 1.44741241e-21 2.01237737e-22 2.05777869e-05] [-1.42083801e-21 -1.91009244e-22 -2.05777869e-05] [ 1.44150699e-21 2.01237737e-22 2.05777869e-05] [-5.55170159e-05 1.49094678e-21 -4.32409350e-21] [ 2.77585080e-05 -4.80791461e-05 2.16948142e-21] [ 2.77585080e-05 4.80791461e-05 2.14808445e-21] [-5.55170159e-05 1.50117527e-21 -4.31756586e-21] [ 2.77585080e-05 -4.80791461e-05 2.17192928e-21] [ 2.77585080e-05 4.80791461e-05 2.15542804e-21] [-5.55170159e-05 1.49094678e-21 -4.32409350e-21] [ 2.77585080e-05 -4.80791461e-05 2.17192928e-21] [ 2.77585080e-05 4.80791461e-05 2.15624400e-21] [ 5.55170159e-05 -1.48071829e-21 4.32409350e-21] [-2.77585080e-05 4.80791461e-05 -2.17192928e-21] [-2.77585080e-05 -4.80791461e-05 -2.16195568e-21] [ 5.55170159e-05 -1.47048979e-21 4.31756586e-21] [-2.77585080e-05 4.80791461e-05 -2.16948142e-21] [-2.77585080e-05 -4.80791461e-05 -2.16113973e-21] [ 5.55170159e-05 -1.51140376e-21 4.32409350e-21] [-2.77585080e-05 4.80791461e-05 -2.17192928e-21] [-2.77585080e-05 -4.80791461e-05 -2.16929928e-21] [ 6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [-2.93801739e-05 5.28731803e-05 -1.06857358e-04] [-3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 6.04796042e-05 9.92613160e-07 1.06857358e-04] [-2.93801739e-05 -5.28731803e-05 1.06857358e-04] [ 6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [-2.93801739e-05 5.28731803e-05 -1.06857358e-04] [-3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 6.04796042e-05 9.92613160e-07 1.06857358e-04] [-2.93801739e-05 -5.28731803e-05 1.06857358e-04] [ 6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [-2.93801739e-05 5.28731803e-05 -1.06857358e-04] [-3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 6.04796042e-05 9.92613160e-07 1.06857358e-04] [-2.93801739e-05 -5.28731803e-05 1.06857358e-04] [-6.04796042e-05 9.92613160e-07 1.06857358e-04] [ 2.93801739e-05 -5.28731803e-05 1.06857358e-04] [ 3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [ 2.93801739e-05 5.28731803e-05 -1.06857358e-04] [-6.04796042e-05 9.92613160e-07 1.06857358e-04] [ 2.93801739e-05 -5.28731803e-05 1.06857358e-04] [ 3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [ 2.93801739e-05 5.28731803e-05 -1.06857358e-04] [-6.04796042e-05 9.92613160e-07 1.06857358e-04] [ 2.93801739e-05 -5.28731803e-05 1.06857358e-04] [ 3.10994303e-05 5.18805671e-05 1.06857358e-04] [ 3.10994303e-05 -5.18805671e-05 -1.06857358e-04] [-6.04796042e-05 -9.92613160e-07 -1.06857358e-04] [ 2.93801739e-05 5.28731803e-05 -1.06857358e-04] [ 8.53090252e-06 4.33514375e-06 9.88048848e-06] [-8.01979588e-06 5.22040643e-06 9.88048848e-06] [-5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [-8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [ 8.53090252e-06 4.33514375e-06 9.88048848e-06] [-8.01979588e-06 5.22040643e-06 9.88048848e-06] [-5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [-8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [ 8.53090252e-06 4.33514375e-06 9.88048848e-06] [-8.01979588e-06 5.22040643e-06 9.88048848e-06] [-5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [-8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [-8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [ 8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [ 5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-8.53090252e-06 4.33514375e-06 9.88048848e-06] [ 8.01979588e-06 5.22040643e-06 9.88048848e-06] [-8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [ 8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [ 5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-8.53090252e-06 4.33514375e-06 9.88048848e-06] [ 8.01979588e-06 5.22040643e-06 9.88048848e-06] [-8.53090252e-06 -4.33514375e-06 -9.88048848e-06] [ 8.01979588e-06 -5.22040643e-06 -9.88048848e-06] [ 5.11106646e-07 9.55555018e-06 -9.88048848e-06] [ 5.11106646e-07 -9.55555018e-06 9.88048848e-06] [-8.53090252e-06 4.33514375e-06 9.88048848e-06] [ 8.01979588e-06 5.22040643e-06 9.88048848e-06]] stress = [ 4.19446935e-04 4.19446935e-04 4.17448829e-04 -3.64164598e-21 -6.18123328e-20 5.42420698e-19] energy per atom = -14.381248618471862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0