element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:19:23 -72.539234 0.6040 BFGS: 1 16:19:23 -54.031677 3.0342 BFGS: 2 16:19:23 -54.239425 2.7361 BFGS: 3 16:19:23 -55.374299 1.6774 BFGS: 4 16:19:23 -56.210253 1.7384 BFGS: 5 16:19:23 -57.059596 2.7142 BFGS: 6 16:19:23 -58.294371 4.0279 BFGS: 7 16:19:23 -60.120939 5.0530 BFGS: 8 16:19:23 -62.124018 4.7534 BFGS: 9 16:19:23 -63.475554 3.2973 BFGS: 10 16:19:23 -64.074531 2.1628 BFGS: 11 16:19:23 -64.392495 1.6562 BFGS: 12 16:19:23 -64.628356 1.4004 BFGS: 13 16:19:23 -64.813159 1.2517 BFGS: 14 16:19:23 -72.644590 2.2257 BFGS: 15 16:19:23 -72.785755 2.1527 BFGS: 16 16:19:23 -72.899806 2.0318 BFGS: 17 16:19:23 -72.996095 1.8761 BFGS: 18 16:19:23 -73.077859 1.6987 BFGS: 19 16:19:23 -73.146998 1.5117 BFGS: 20 16:19:23 -73.205970 1.3260 BFGS: 21 16:19:23 -73.257966 1.1504 BFGS: 22 16:19:23 -73.306179 0.9904 BFGS: 23 16:19:23 -73.353053 0.9278 BFGS: 24 16:19:23 -73.400043 0.9193 BFGS: 25 16:19:23 -73.447785 0.9434 BFGS: 26 16:19:23 -73.496401 0.9627 BFGS: 27 16:19:23 -73.545725 0.9776 BFGS: 28 16:19:23 -73.595461 0.9992 BFGS: 29 16:19:23 -73.645263 1.0393 BFGS: 30 16:19:23 -73.694793 1.0756 BFGS: 31 16:19:23 -73.743749 1.1081 BFGS: 32 16:19:23 -73.791885 1.1370 BFGS: 33 16:19:23 -73.839014 1.1624 BFGS: 34 16:19:23 -73.885012 1.1844 BFGS: 35 16:19:23 -73.929808 1.2032 BFGS: 36 16:19:23 -73.973377 1.2188 BFGS: 37 16:19:23 -74.015732 1.2314 BFGS: 38 16:19:23 -74.056910 1.2412 BFGS: 39 16:19:23 -74.096968 1.2483 BFGS: 40 16:19:23 -74.135971 1.2528 BFGS: 41 16:19:23 -74.173991 1.2547 BFGS: 42 16:19:23 -74.211097 1.2544 BFGS: 43 16:19:23 -74.247356 1.2518 BFGS: 44 16:19:23 -74.282827 1.2471 BFGS: 45 16:19:23 -74.317563 1.2403 BFGS: 46 16:19:23 -74.351608 1.2315 BFGS: 47 16:19:23 -74.384998 1.2209 BFGS: 48 16:19:23 -74.417760 1.2085 BFGS: 49 16:19:23 -74.449913 1.1943 BFGS: 50 16:19:23 -74.481468 1.1785 BFGS: 51 16:19:23 -74.512429 1.1611 BFGS: 52 16:19:23 -74.542795 1.1420 BFGS: 53 16:19:23 -74.572557 1.1215 BFGS: 54 16:19:23 -74.601703 1.0994 BFGS: 55 16:19:23 -74.630216 1.0760 BFGS: 56 16:19:23 -74.658073 1.0510 BFGS: 57 16:19:23 -74.685252 1.0247 BFGS: 58 16:19:23 -74.711726 0.9971 BFGS: 59 16:19:23 -74.737468 0.9681 BFGS: 60 16:19:23 -74.762449 0.9378 BFGS: 61 16:19:23 -74.786643 0.9063 BFGS: 62 16:19:23 -74.810023 0.8735 BFGS: 63 16:19:23 -74.832567 0.8396 BFGS: 64 16:19:23 -74.854259 0.8046 BFGS: 65 16:19:23 -74.875087 0.7687 BFGS: 66 16:19:23 -74.895051 0.7318 BFGS: 67 16:19:23 -74.914163 0.6941 BFGS: 68 16:19:23 -74.932451 0.6560 BFGS: 69 16:19:23 -74.949964 0.6175 BFGS: 70 16:19:23 -74.966775 0.5790 BFGS: 71 16:19:23 -74.982989 0.5410 BFGS: 72 16:19:23 -74.998742 0.5281 BFGS: 73 16:19:23 -75.014205 0.5172 BFGS: 74 16:19:23 -75.029576 0.5050 BFGS: 75 16:19:23 -75.045071 0.4940 BFGS: 76 16:19:23 -75.060902 0.4878 BFGS: 77 16:19:23 -75.077253 0.4810 BFGS: 78 16:19:23 -75.094258 0.5038 BFGS: 79 16:19:23 -75.111978 0.5229 BFGS: 80 16:19:23 -75.130399 0.5374 BFGS: 81 16:19:23 -75.149436 0.5467 BFGS: 82 16:19:23 -75.168936 0.5502 BFGS: 83 16:19:23 -75.188697 0.5476 BFGS: 84 16:19:23 -75.208481 0.5388 BFGS: 85 16:19:23 -75.228028 0.5238 BFGS: 86 16:19:23 -75.247070 0.5031 BFGS: 87 16:19:23 -75.265355 0.4809 BFGS: 88 16:19:23 -75.282665 0.4759 BFGS: 89 16:19:23 -76.314578 0.6362 BFGS: 90 16:19:23 -76.332117 0.4176 BFGS: 91 16:19:23 -76.352908 0.2800 BFGS: 92 16:19:23 -76.370097 0.2442 BFGS: 93 16:19:23 -76.381118 0.1975 BFGS: 94 16:19:23 -76.389769 0.1518 BFGS: 95 16:19:23 -76.395732 0.1352 BFGS: 96 16:19:23 -76.400149 0.1321 BFGS: 97 16:19:23 -76.405928 0.1208 BFGS: 98 16:19:23 -76.409395 0.1042 BFGS: 99 16:19:23 -76.411314 0.1004 BFGS: 100 16:19:23 -76.412231 0.0863 BFGS: 101 16:19:23 -76.412812 0.0890 BFGS: 102 16:19:23 -76.413176 0.0925 BFGS: 103 16:19:23 -76.413498 0.0933 BFGS: 104 16:19:23 -76.413979 0.0964 BFGS: 105 16:19:23 -76.414949 0.1225 BFGS: 106 16:19:23 -76.416663 0.1414 BFGS: 107 16:19:23 -76.418222 0.1450 BFGS: 108 16:19:23 -76.419799 0.1434 BFGS: 109 16:19:23 -76.421400 0.1398 BFGS: 110 16:19:23 -76.423013 0.1354 BFGS: 111 16:19:23 -76.424625 0.1316 BFGS: 112 16:19:23 -76.426226 0.1293 BFGS: 113 16:19:23 -76.427806 0.1262 BFGS: 114 16:19:23 -76.429358 0.1226 BFGS: 115 16:19:23 -76.430875 0.1186 BFGS: 116 16:19:23 -76.432352 0.1143 BFGS: 117 16:19:23 -76.433784 0.1101 BFGS: 118 16:19:23 -76.435167 0.1058 BFGS: 119 16:19:23 -76.436499 0.1013 BFGS: 120 16:19:23 -76.437775 0.0967 BFGS: 121 16:19:23 -76.438995 0.0920 BFGS: 122 16:19:23 -76.440155 0.0872 BFGS: 123 16:19:23 -76.441256 0.0824 BFGS: 124 16:19:23 -76.442296 0.0775 BFGS: 125 16:19:23 -76.443274 0.0725 BFGS: 126 16:19:23 -76.444189 0.0675 BFGS: 127 16:19:23 -76.445040 0.0625 BFGS: 128 16:19:23 -76.445828 0.0575 BFGS: 129 16:19:23 -76.446552 0.0525 BFGS: 130 16:19:23 -76.447211 0.0474 BFGS: 131 16:19:23 -76.447806 0.0424 BFGS: 132 16:19:23 -76.448336 0.0376 BFGS: 133 16:19:23 -77.120459 0.4808 BFGS: 134 16:19:23 -77.120951 0.4855 BFGS: 135 16:19:23 -77.121463 0.4886 BFGS: 136 16:19:23 -77.121986 0.4906 BFGS: 137 16:19:24 -77.122515 0.4918 BFGS: 138 16:19:24 -77.123047 0.4924 BFGS: 139 16:19:24 -77.123581 0.4926 BFGS: 140 16:19:24 -77.124117 0.4925 BFGS: 141 16:19:24 -77.124654 0.4921 BFGS: 142 16:19:24 -77.125191 0.4917 BFGS: 143 16:19:24 -77.125730 0.4911 BFGS: 144 16:19:24 -77.126270 0.4905 BFGS: 145 16:19:24 -77.126810 0.4899 BFGS: 146 16:19:24 -77.127353 0.4892 BFGS: 147 16:19:24 -77.127896 0.4885 BFGS: 148 16:19:24 -77.128441 0.4878 BFGS: 149 16:19:24 -77.128987 0.4871 BFGS: 150 16:19:24 -77.129535 0.4865 BFGS: 151 16:19:24 -77.130083 0.4858 BFGS: 152 16:19:24 -77.130633 0.4852 BFGS: 153 16:19:24 -77.131185 0.4846 BFGS: 154 16:19:24 -77.131737 0.4840 BFGS: 155 16:19:24 -77.132290 0.4834 BFGS: 156 16:19:24 -77.132844 0.4828 BFGS: 157 16:19:24 -77.133398 0.4822 BFGS: 158 16:19:24 -77.133953 0.4817 BFGS: 159 16:19:24 -77.134508 0.4812 BFGS: 160 16:19:24 -77.135063 0.4807 BFGS: 161 16:19:24 -77.135618 0.4802 BFGS: 162 16:19:24 -77.136172 0.4798 BFGS: 163 16:19:24 -77.136725 0.4793 BFGS: 164 16:19:24 -77.137278 0.4789 BFGS: 165 16:19:24 -77.137829 0.4785 BFGS: 166 16:19:24 -77.138380 0.4781 BFGS: 167 16:19:24 -77.138928 0.4777 BFGS: 168 16:19:24 -77.139475 0.4773 BFGS: 169 16:19:24 -77.140019 0.4769 BFGS: 170 16:19:24 -77.140561 0.4766 BFGS: 171 16:19:24 -77.141101 0.4763 BFGS: 172 16:19:24 -77.141637 0.4759 BFGS: 173 16:19:24 -77.142171 0.4756 BFGS: 174 16:19:24 -77.142702 0.4753 BFGS: 175 16:19:24 -77.143228 0.4751 BFGS: 176 16:19:24 -77.143752 0.4748 BFGS: 177 16:19:24 -77.144271 0.4745 BFGS: 178 16:19:24 -77.144786 0.4743 BFGS: 179 16:19:24 -77.145297 0.4740 BFGS: 180 16:19:24 -77.145803 0.4738 BFGS: 181 16:19:24 -77.146305 0.4736 BFGS: 182 16:19:24 -77.146802 0.4734 BFGS: 183 16:19:24 -77.147294 0.4732 BFGS: 184 16:19:24 -77.147781 0.4730 BFGS: 185 16:19:24 -77.148263 0.4728 BFGS: 186 16:19:24 -77.148740 0.4726 BFGS: 187 16:19:24 -77.149211 0.4724 BFGS: 188 16:19:24 -77.149676 0.4723 BFGS: 189 16:19:24 -77.150136 0.4721 BFGS: 190 16:19:24 -77.150590 0.4720 BFGS: 191 16:19:24 -77.151038 0.4718 BFGS: 192 16:19:24 -77.151480 0.4717 BFGS: 193 16:19:24 -77.151916 0.4716 BFGS: 194 16:19:24 -77.152346 0.4714 BFGS: 195 16:19:24 -77.152771 0.4713 BFGS: 196 16:19:24 -77.153189 0.4712 BFGS: 197 16:19:24 -77.153601 0.4711 BFGS: 198 16:19:24 -77.154006 0.4710 BFGS: 199 16:19:24 -77.154406 0.4709 BFGS: 200 16:19:24 -77.154799 0.4708 BFGS: 201 16:19:24 -77.155186 0.4708 BFGS: 202 16:19:24 -77.155568 0.4707 BFGS: 203 16:19:24 -77.155942 0.4706 BFGS: 204 16:19:24 -77.156311 0.4706 BFGS: 205 16:19:24 -77.156674 0.4705 BFGS: 206 16:19:24 -77.157030 0.4705 BFGS: 207 16:19:24 -77.157381 0.4704 BFGS: 208 16:19:24 -77.157725 0.4704 BFGS: 209 16:19:24 -77.158063 0.4703 BFGS: 210 16:19:24 -77.158396 0.4703 BFGS: 211 16:19:24 -77.158722 0.4703 BFGS: 212 16:19:24 -77.159043 0.4703 BFGS: 213 16:19:24 -77.159358 0.4703 BFGS: 214 16:19:24 -77.159667 0.4703 BFGS: 215 16:19:24 -77.159971 0.4703 BFGS: 216 16:19:24 -77.160269 0.4703 BFGS: 217 16:19:24 -77.160562 0.4703 BFGS: 218 16:19:24 -77.160849 0.4703 BFGS: 219 16:19:24 -77.161131 0.4704 BFGS: 220 16:19:24 -77.161408 0.4704 BFGS: 221 16:19:24 -77.161680 0.4705 BFGS: 222 16:19:24 -77.161946 0.4705 BFGS: 223 16:19:24 -77.162208 0.4706 BFGS: 224 16:19:24 -77.162465 0.4706 BFGS: 225 16:19:24 -77.162717 0.4707 BFGS: 226 16:19:24 -77.162964 0.4708 BFGS: 227 16:19:24 -77.163207 0.4709 BFGS: 228 16:19:24 -77.163445 0.4710 BFGS: 229 16:19:24 -77.163680 0.4711 BFGS: 230 16:19:24 -77.163910 0.4712 BFGS: 231 16:19:24 -77.164136 0.4713 BFGS: 232 16:19:24 -77.164357 0.4715 BFGS: 233 16:19:24 -77.164575 0.4716 BFGS: 234 16:19:24 -77.164790 0.4717 BFGS: 235 16:19:24 -77.165001 0.4719 BFGS: 236 16:19:24 -77.165208 0.4721 BFGS: 237 16:19:24 -77.165412 0.4722 BFGS: 238 16:19:24 -77.165612 0.4724 BFGS: 239 16:19:24 -77.165810 0.4726 BFGS: 240 16:19:24 -77.166004 0.4728 BFGS: 241 16:19:24 -77.166196 0.4730 BFGS: 242 16:19:24 -77.166385 0.4732 BFGS: 243 16:19:24 -77.166571 0.4734 BFGS: 244 16:19:24 -77.166755 0.4736 BFGS: 245 16:19:24 -77.166936 0.4739 BFGS: 246 16:19:24 -77.167116 0.4741 BFGS: 247 16:19:24 -77.167293 0.4744 BFGS: 248 16:19:24 -77.167468 0.4746 BFGS: 249 16:19:24 -77.167642 0.4749 BFGS: 250 16:19:24 -77.167814 0.4751 BFGS: 251 16:19:24 -77.167984 0.4754 BFGS: 252 16:19:24 -77.168153 0.4757 BFGS: 253 16:19:24 -77.168321 0.4759 BFGS: 254 16:19:24 -77.168487 0.4762 BFGS: 255 16:19:24 -77.168653 0.4765 BFGS: 256 16:19:24 -77.168818 0.4768 BFGS: 257 16:19:24 -77.168982 0.4771 BFGS: 258 16:19:24 -77.169146 0.4773 BFGS: 259 16:19:24 -77.169309 0.4776 BFGS: 260 16:19:24 -77.169472 0.4779 BFGS: 261 16:19:24 -77.169635 0.4782 BFGS: 262 16:19:24 -77.169798 0.4785 BFGS: 263 16:19:24 -77.169961 0.4788 BFGS: 264 16:19:24 -77.170125 0.4790 BFGS: 265 16:19:24 -77.170289 0.4793 BFGS: 266 16:19:24 -77.170453 0.4796 BFGS: 267 16:19:24 -77.170619 0.4798 BFGS: 268 16:19:24 -77.170785 0.4801 BFGS: 269 16:19:24 -77.170953 0.4803 BFGS: 270 16:19:24 -77.171121 0.4805 BFGS: 271 16:19:24 -77.171291 0.4807 BFGS: 272 16:19:24 -77.171463 0.4809 BFGS: 273 16:19:24 -77.171637 0.4811 BFGS: 274 16:19:24 -77.171812 0.4813 BFGS: 275 16:19:24 -77.171989 0.4814 BFGS: 276 16:19:24 -77.172169 0.4816 BFGS: 277 16:19:24 -77.172350 0.4817 BFGS: 278 16:19:24 -77.172535 0.4818 BFGS: 279 16:19:24 -77.172722 0.4818 BFGS: 280 16:19:24 -77.172911 0.4819 BFGS: 281 16:19:24 -77.173104 0.4819 BFGS: 282 16:19:24 -77.173299 0.4819 BFGS: 283 16:19:24 -77.173498 0.4819 BFGS: 284 16:19:24 -77.173700 0.4818 BFGS: 285 16:19:24 -77.173906 0.4817 BFGS: 286 16:19:24 -77.174115 0.4816 BFGS: 287 16:19:24 -77.174328 0.4814 BFGS: 288 16:19:24 -77.174545 0.4813 BFGS: 289 16:19:24 -77.174766 0.4810 BFGS: 290 16:19:24 -77.174991 0.4808 BFGS: 291 16:19:24 -77.175220 0.4805 BFGS: 292 16:19:24 -77.175453 0.4801 BFGS: 293 16:19:24 -77.175691 0.4798 BFGS: 294 16:19:24 -77.175933 0.4794 BFGS: 295 16:19:24 -77.176180 0.4789 BFGS: 296 16:19:24 -77.176431 0.4784 BFGS: 297 16:19:24 -77.176687 0.4779 BFGS: 298 16:19:24 -77.176948 0.4773 BFGS: 299 16:19:24 -77.177214 0.4766 BFGS: 300 16:19:24 -77.177485 0.4760 BFGS: 301 16:19:24 -77.177761 0.4752 BFGS: 302 16:19:24 -77.178041 0.4745 BFGS: 303 16:19:24 -77.178327 0.4736 BFGS: 304 16:19:24 -77.178618 0.4728 BFGS: 305 16:19:24 -77.178914 0.4718 BFGS: 306 16:19:24 -77.179215 0.4709 BFGS: 307 16:19:24 -77.179521 0.4699 BFGS: 308 16:19:24 -77.179832 0.4688 BFGS: 309 16:19:24 -77.180149 0.4676 BFGS: 310 16:19:24 -77.180470 0.4665 BFGS: 311 16:19:24 -77.180797 0.4652 BFGS: 312 16:19:24 -77.181129 0.4639 BFGS: 313 16:19:24 -77.181466 0.4626 BFGS: 314 16:19:24 -77.181807 0.4612 BFGS: 315 16:19:24 -77.182154 0.4597 BFGS: 316 16:19:24 -77.182506 0.4582 BFGS: 317 16:19:24 -77.182863 0.4567 BFGS: 318 16:19:24 -77.183224 0.4550 BFGS: 319 16:19:24 -77.183590 0.4533 BFGS: 320 16:19:24 -77.183962 0.4516 BFGS: 321 16:19:24 -77.184337 0.4498 BFGS: 322 16:19:24 -77.184718 0.4479 BFGS: 323 16:19:24 -77.185102 0.4460 BFGS: 324 16:19:24 -77.185492 0.4440 BFGS: 325 16:19:24 -77.185886 0.4419 BFGS: 326 16:19:24 -77.186283 0.4398 BFGS: 327 16:19:24 -77.186686 0.4377 BFGS: 328 16:19:24 -77.187092 0.4354 BFGS: 329 16:19:24 -77.187502 0.4331 BFGS: 330 16:19:24 -77.187916 0.4307 BFGS: 331 16:19:24 -77.188334 0.4283 BFGS: 332 16:19:24 -77.188755 0.4258 BFGS: 333 16:19:24 -77.189180 0.4233 BFGS: 334 16:19:24 -77.189608 0.4206 BFGS: 335 16:19:24 -77.190040 0.4179 BFGS: 336 16:19:24 -77.190475 0.4152 BFGS: 337 16:19:24 -77.190912 0.4123 BFGS: 338 16:19:24 -77.191353 0.4094 BFGS: 339 16:19:24 -77.191796 0.4065 BFGS: 340 16:19:24 -77.192241 0.4034 BFGS: 341 16:19:24 -77.192689 0.4003 BFGS: 342 16:19:24 -77.193139 0.3971 BFGS: 343 16:19:24 -77.193591 0.3939 BFGS: 344 16:19:24 -77.194045 0.3906 BFGS: 345 16:19:24 -77.194500 0.3872 BFGS: 346 16:19:24 -77.194957 0.3837 BFGS: 347 16:19:24 -77.195415 0.3802 BFGS: 348 16:19:24 -77.195874 0.3766 BFGS: 349 16:19:24 -77.196334 0.3729 BFGS: 350 16:19:24 -77.196795 0.3692 BFGS: 351 16:19:24 -77.197256 0.3654 BFGS: 352 16:19:24 -77.197717 0.3615 BFGS: 353 16:19:24 -77.198178 0.3575 BFGS: 354 16:19:24 -77.198639 0.3535 BFGS: 355 16:19:24 -77.199100 0.3494 BFGS: 356 16:19:24 -77.199560 0.3451 BFGS: 357 16:19:24 -77.200019 0.3409 BFGS: 358 16:19:24 -77.200476 0.3365 BFGS: 359 16:19:24 -77.200932 0.3322 BFGS: 360 16:19:24 -77.201387 0.3275 BFGS: 361 16:19:24 -77.201840 0.3233 BFGS: 362 16:19:24 -77.202289 0.3179 BFGS: 363 16:19:24 -77.202738 0.3145 BFGS: 364 16:19:24 -77.203181 0.3078 BFGS: 365 16:19:24 -77.203625 0.3051 BFGS: 366 16:19:24 -77.204061 0.2985 BFGS: 367 16:19:24 -77.204496 0.2945 BFGS: 368 16:19:24 -77.204926 0.2888 BFGS: 369 16:19:24 -77.205353 0.2840 BFGS: 370 16:19:24 -77.205775 0.2786 BFGS: 371 16:19:24 -77.206193 0.2734 BFGS: 372 16:19:25 -77.206605 0.2679 BFGS: 373 16:19:25 -77.207013 0.2625 BFGS: 374 16:19:25 -77.207415 0.2569 BFGS: 375 16:19:25 -77.207811 0.2513 BFGS: 376 16:19:25 -77.208202 0.2456 BFGS: 377 16:19:25 -77.208586 0.2398 BFGS: 378 16:19:25 -77.208964 0.2339 BFGS: 379 16:19:25 -77.209335 0.2280 BFGS: 380 16:19:25 -77.209698 0.2220 BFGS: 381 16:19:25 -77.210055 0.2159 BFGS: 382 16:19:25 -77.210403 0.2098 BFGS: 383 16:19:25 -77.210744 0.2036 BFGS: 384 16:19:25 -77.211076 0.1973 BFGS: 385 16:19:25 -77.211400 0.1909 BFGS: 386 16:19:25 -77.211715 0.1845 BFGS: 387 16:19:25 -77.212021 0.1779 BFGS: 388 16:19:25 -77.212317 0.1713 BFGS: 389 16:19:25 -77.212604 0.1647 BFGS: 390 16:19:25 -77.212881 0.1579 BFGS: 391 16:19:25 -77.213148 0.1511 BFGS: 392 16:19:25 -77.213404 0.1443 BFGS: 393 16:19:25 -77.213650 0.1373 BFGS: 394 16:19:25 -77.213884 0.1303 BFGS: 395 16:19:25 -77.214108 0.1232 BFGS: 396 16:19:25 -77.214319 0.1160 BFGS: 397 16:19:25 -77.214519 0.1088 BFGS: 398 16:19:25 -77.214707 0.1015 BFGS: 399 16:19:25 -77.214883 0.0941 BFGS: 400 16:19:25 -77.215046 0.0867 BFGS: 401 16:19:25 -77.215196 0.0792 BFGS: 402 16:19:25 -77.215334 0.0717 BFGS: 403 16:19:25 -77.215458 0.0640 BFGS: 404 16:19:25 -77.215568 0.0563 BFGS: 405 16:19:25 -77.215665 0.0486 BFGS: 406 16:19:25 -77.215748 0.0408 BFGS: 407 16:19:25 -77.215816 0.0329 BFGS: 408 16:19:25 -77.215871 0.0249 BFGS: 409 16:19:25 -77.215910 0.0169 BFGS: 410 16:19:25 -77.215935 0.0089 BFGS: 411 16:19:25 -77.215944 0.0009 BFGS: 412 16:19:25 -77.215944 0.0004 BFGS: 413 16:19:25 -77.215944 0.0003 BFGS: 414 16:19:25 -77.215944 0.0002 BFGS: 415 16:19:25 -77.215944 0.0001 BFGS: 416 16:19:25 -77.215944 0.0001 BFGS: 417 16:19:25 -77.215944 0.0000 BFGS: 418 16:19:25 -77.215944 0.0000 BFGS: 419 16:19:25 -77.215944 0.0000 BFGS: 420 16:19:25 -77.215944 0.0000 BFGS: 421 16:19:25 -77.215944 0.0000 BFGS: 422 16:19:25 -77.215944 0.0000 BFGS: 423 16:19:25 -77.215944 0.0000 BFGS: 424 16:19:25 -77.215944 0.0000 BFGS: 425 16:19:25 -77.215944 0.0000 BFGS: 426 16:19:25 -77.215944 0.0000 BFGS: 427 16:19:25 -77.215944 0.0000 BFGS: 428 16:19:25 -77.215944 0.0000 BFGS: 429 16:19:25 -77.215944 0.0000 Minimization converged after 429 steps. Maximum force component: 3.97298154097836e-09 eV/Angstrom Maximum stress component: 6.579524734375491e-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'] basis = [[9.72949939e-01 1.49580527e-32 8.09891046e-01] [2.70500605e-02 0.00000000e+00 1.90108954e-01] [4.72949939e-01 5.00000000e-01 8.09891046e-01] [5.27050061e-01 5.00000000e-01 1.90108954e-01] [4.72949939e-01 2.32680820e-32 5.98480606e-01] [5.27050061e-01 0.00000000e+00 4.01519394e-01] [9.72949939e-01 5.00000000e-01 5.98480606e-01] [2.70500605e-02 5.00000000e-01 4.01519394e-01] [7.64579490e-01 0.00000000e+00 1.05672331e-01] [2.35420510e-01 0.00000000e+00 8.94327669e-01] [2.64579490e-01 5.00000000e-01 1.05672331e-01] [7.35420510e-01 5.00000000e-01 8.94327669e-01] [2.64579490e-01 0.00000000e+00 6.05672332e-01] [7.35420510e-01 0.00000000e+00 3.94327668e-01] [7.64579490e-01 5.00000000e-01 6.05672332e-01] [2.35420510e-01 5.00000000e-01 3.94327668e-01]] cellpar = Cell([[28.604933798015683, 9.928207060673959e-17, -4.194871072713241], [7.515178973632888e-17, 3.7081553003202385, 1.4011536692790698e-17], [-1.3429599777457961, 4.2837273048503795e-17, 5.972477698493479]]) forces = [[ 2.37579003e-09 2.80900901e-26 2.06453348e-09] [-2.37579003e-09 -2.80900901e-26 -2.06453348e-09] [ 2.37579003e-09 2.80900901e-26 2.06453348e-09] [-2.37579003e-09 -2.80900901e-26 -2.06453348e-09] [-1.57643728e-09 4.61804130e-28 9.52638073e-10] [ 1.57643728e-09 -4.61895543e-28 -9.52638073e-10] [-1.57643728e-09 4.61804130e-28 9.52638073e-10] [ 1.57643728e-09 -4.61804130e-28 -9.52638073e-10] [-1.96476401e-10 -1.47382052e-26 -1.68034456e-09] [ 1.96476401e-10 1.47381681e-26 1.68034456e-09] [-1.96476401e-10 -1.47382138e-26 -1.68034456e-09] [ 1.96476401e-10 1.47381681e-26 1.68034456e-09] [-8.73509940e-10 -3.67593680e-26 -3.97298154e-09] [ 8.73509940e-10 3.67593680e-26 3.97298154e-09] [-8.73509940e-10 -3.67593680e-26 -3.97298154e-09] [ 8.73509940e-10 3.67593680e-26 3.97298154e-09]] stress = [ 1.18781537e-12 6.57952473e-11 2.22878912e-11 -4.27891787e-28 2.46155522e-11 7.42122581e-29] energy per atom = -4.825996515801223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0