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 16:27:47 -72.539234 0.604001 BFGS: 1 16:27:48 -54.031677 3.034178 BFGS: 2 16:27:48 -54.239425 2.736061 BFGS: 3 16:27:48 -55.374299 1.677387 BFGS: 4 16:27:48 -56.210253 1.738425 BFGS: 5 16:27:48 -57.059596 2.714238 BFGS: 6 16:27:48 -58.294371 4.027850 BFGS: 7 16:27:48 -60.120939 5.053039 BFGS: 8 16:27:49 -62.124018 4.753409 BFGS: 9 16:27:49 -63.475554 3.297337 BFGS: 10 16:27:49 -64.074531 2.162755 BFGS: 11 16:27:49 -64.392495 1.656225 BFGS: 12 16:27:49 -64.628356 1.400364 BFGS: 13 16:27:49 -64.813159 1.251730 BFGS: 14 16:27:50 -72.644590 2.225669 BFGS: 15 16:27:50 -72.785755 2.152654 BFGS: 16 16:27:50 -72.899806 2.031768 BFGS: 17 16:27:50 -72.996095 1.876126 BFGS: 18 16:27:50 -73.077859 1.698693 BFGS: 19 16:27:50 -73.146998 1.511684 BFGS: 20 16:27:51 -73.205970 1.326035 BFGS: 21 16:27:51 -73.257966 1.150428 BFGS: 22 16:27:51 -73.306179 0.990442 BFGS: 23 16:27:51 -73.353053 0.927766 BFGS: 24 16:27:51 -73.400043 0.919254 BFGS: 25 16:27:52 -73.447785 0.943411 BFGS: 26 16:27:52 -73.496401 0.962686 BFGS: 27 16:27:52 -73.545725 0.977617 BFGS: 28 16:27:52 -73.595461 0.999197 BFGS: 29 16:27:52 -73.645263 1.039315 BFGS: 30 16:27:52 -73.694793 1.075580 BFGS: 31 16:27:52 -73.743749 1.108106 BFGS: 32 16:27:52 -73.791885 1.137006 BFGS: 33 16:27:52 -73.839014 1.162398 BFGS: 34 16:27:52 -73.885012 1.184406 BFGS: 35 16:27:52 -73.929808 1.203160 BFGS: 36 16:27:52 -73.973377 1.218790 BFGS: 37 16:27:52 -74.015732 1.231432 BFGS: 38 16:27:52 -74.056910 1.241219 BFGS: 39 16:27:52 -74.096968 1.248283 BFGS: 40 16:27:53 -74.135971 1.252752 BFGS: 41 16:27:53 -74.173991 1.254749 BFGS: 42 16:27:53 -74.211097 1.254392 BFGS: 43 16:27:53 -74.247356 1.251792 BFGS: 44 16:27:53 -74.282827 1.247051 BFGS: 45 16:27:53 -74.317563 1.240265 BFGS: 46 16:27:53 -74.351608 1.231524 BFGS: 47 16:27:53 -74.384998 1.220908 BFGS: 48 16:27:53 -74.417760 1.208490 BFGS: 49 16:27:53 -74.449913 1.194337 BFGS: 50 16:27:54 -74.481468 1.178509 BFGS: 51 16:27:54 -74.512429 1.161060 BFGS: 52 16:27:54 -74.542795 1.142038 BFGS: 53 16:27:54 -74.572557 1.121487 BFGS: 54 16:27:54 -74.601703 1.099446 BFGS: 55 16:27:55 -74.630216 1.075952 BFGS: 56 16:27:55 -74.658073 1.051038 BFGS: 57 16:27:55 -74.685252 1.024735 BFGS: 58 16:27:55 -74.711726 0.997075 BFGS: 59 16:27:55 -74.737468 0.968089 BFGS: 60 16:27:56 -74.762449 0.937810 BFGS: 61 16:27:56 -74.786643 0.906276 BFGS: 62 16:27:56 -74.810023 0.873533 BFGS: 63 16:27:56 -74.832567 0.839634 BFGS: 64 16:27:56 -74.854259 0.804646 BFGS: 65 16:27:56 -74.875087 0.768656 BFGS: 66 16:27:56 -74.895051 0.731776 BFGS: 67 16:27:56 -74.914163 0.694150 BFGS: 68 16:27:57 -74.932451 0.655970 BFGS: 69 16:27:57 -74.949964 0.617487 BFGS: 70 16:27:57 -74.966775 0.579028 BFGS: 71 16:27:57 -74.982989 0.541017 BFGS: 72 16:27:57 -74.998742 0.528116 BFGS: 73 16:27:57 -75.014205 0.517219 BFGS: 74 16:27:57 -75.029576 0.504963 BFGS: 75 16:27:57 -75.045071 0.493992 BFGS: 76 16:27:57 -75.060902 0.487847 BFGS: 77 16:27:57 -75.077253 0.481016 BFGS: 78 16:27:58 -75.094258 0.503772 BFGS: 79 16:27:58 -75.111978 0.522884 BFGS: 80 16:27:58 -75.130399 0.537444 BFGS: 81 16:27:58 -75.149436 0.546727 BFGS: 82 16:27:58 -75.168936 0.550211 BFGS: 83 16:27:58 -75.188697 0.547588 BFGS: 84 16:27:58 -75.208481 0.538757 BFGS: 85 16:27:58 -75.228028 0.523827 BFGS: 86 16:27:58 -75.247070 0.503123 BFGS: 87 16:27:58 -75.265355 0.480880 BFGS: 88 16:27:58 -75.282665 0.475862 BFGS: 89 16:27:58 -76.314578 0.636206 BFGS: 90 16:27:58 -76.332117 0.417604 BFGS: 91 16:27:59 -76.352908 0.280034 BFGS: 92 16:27:59 -76.370097 0.244197 BFGS: 93 16:27:59 -76.381118 0.197493 BFGS: 94 16:27:59 -76.389769 0.151829 BFGS: 95 16:27:59 -76.395732 0.135232 BFGS: 96 16:27:59 -76.400149 0.132140 BFGS: 97 16:27:59 -76.405928 0.120750 BFGS: 98 16:27:59 -76.409395 0.104185 BFGS: 99 16:27:59 -76.411314 0.100355 BFGS: 100 16:27:59 -76.412231 0.086320 BFGS: 101 16:27:59 -76.412812 0.089016 BFGS: 102 16:27:59 -76.413176 0.092492 BFGS: 103 16:27:59 -76.413498 0.093279 BFGS: 104 16:27:59 -76.413979 0.096441 BFGS: 105 16:27:59 -76.414949 0.122464 BFGS: 106 16:27:59 -76.416663 0.141405 BFGS: 107 16:27:59 -76.418222 0.144976 BFGS: 108 16:27:59 -76.419799 0.143386 BFGS: 109 16:27:59 -76.421400 0.139806 BFGS: 110 16:27:59 -76.423013 0.135438 BFGS: 111 16:27:59 -76.424625 0.131617 BFGS: 112 16:27:59 -76.426226 0.129280 BFGS: 113 16:27:59 -76.427806 0.126195 BFGS: 114 16:28:00 -76.429358 0.122574 BFGS: 115 16:28:00 -76.430875 0.118565 BFGS: 116 16:28:00 -76.432352 0.114274 BFGS: 117 16:28:00 -76.433784 0.110073 BFGS: 118 16:28:00 -76.435167 0.105758 BFGS: 119 16:28:00 -76.436499 0.101293 BFGS: 120 16:28:00 -76.437775 0.096703 BFGS: 121 16:28:00 -76.438995 0.092010 BFGS: 122 16:28:00 -76.440155 0.087231 BFGS: 123 16:28:00 -76.441256 0.082383 BFGS: 124 16:28:00 -76.442296 0.077478 BFGS: 125 16:28:00 -76.443274 0.072529 BFGS: 126 16:28:00 -76.444189 0.067544 BFGS: 127 16:28:00 -76.445040 0.062532 BFGS: 128 16:28:00 -76.445828 0.057501 BFGS: 129 16:28:00 -76.446552 0.052457 BFGS: 130 16:28:01 -76.447211 0.047405 BFGS: 131 16:28:01 -76.447806 0.042351 BFGS: 132 16:28:01 -76.448336 0.037628 BFGS: 133 16:28:01 -77.120459 0.480785 BFGS: 134 16:28:01 -77.120951 0.485456 BFGS: 135 16:28:01 -77.121463 0.488624 BFGS: 136 16:28:01 -77.121986 0.490634 BFGS: 137 16:28:01 -77.122515 0.491813 BFGS: 138 16:28:01 -77.123047 0.492403 BFGS: 139 16:28:01 -77.123581 0.492577 BFGS: 140 16:28:01 -77.124117 0.492459 BFGS: 141 16:28:01 -77.124654 0.492138 BFGS: 142 16:28:01 -77.125191 0.491677 BFGS: 143 16:28:01 -77.125730 0.491122 BFGS: 144 16:28:01 -77.126270 0.490507 BFGS: 145 16:28:01 -77.126810 0.489853 BFGS: 146 16:28:01 -77.127353 0.489180 BFGS: 147 16:28:01 -77.127896 0.488497 BFGS: 148 16:28:01 -77.128441 0.487814 BFGS: 149 16:28:01 -77.128987 0.487138 BFGS: 150 16:28:01 -77.129535 0.486471 BFGS: 151 16:28:01 -77.130083 0.485817 BFGS: 152 16:28:01 -77.130633 0.485179 BFGS: 153 16:28:01 -77.131185 0.484556 BFGS: 154 16:28:01 -77.131737 0.483951 BFGS: 155 16:28:01 -77.132290 0.483364 BFGS: 156 16:28:01 -77.132844 0.482795 BFGS: 157 16:28:01 -77.133398 0.482243 BFGS: 158 16:28:01 -77.133953 0.481710 BFGS: 159 16:28:01 -77.134508 0.481194 BFGS: 160 16:28:01 -77.135063 0.480696 BFGS: 161 16:28:01 -77.135618 0.480215 BFGS: 162 16:28:01 -77.136172 0.479751 BFGS: 163 16:28:01 -77.136725 0.479303 BFGS: 164 16:28:01 -77.137278 0.478872 BFGS: 165 16:28:01 -77.137829 0.478455 BFGS: 166 16:28:01 -77.138380 0.478055 BFGS: 167 16:28:01 -77.138928 0.477668 BFGS: 168 16:28:01 -77.139475 0.477296 BFGS: 169 16:28:01 -77.140019 0.476938 BFGS: 170 16:28:01 -77.140561 0.476594 BFGS: 171 16:28:01 -77.141101 0.476263 BFGS: 172 16:28:01 -77.141637 0.475944 BFGS: 173 16:28:01 -77.142171 0.475637 BFGS: 174 16:28:01 -77.142702 0.475343 BFGS: 175 16:28:01 -77.143228 0.475059 BFGS: 176 16:28:01 -77.143752 0.474787 BFGS: 177 16:28:01 -77.144271 0.474526 BFGS: 178 16:28:01 -77.144786 0.474275 BFGS: 179 16:28:01 -77.145297 0.474034 BFGS: 180 16:28:01 -77.145803 0.473802 BFGS: 181 16:28:01 -77.146305 0.473580 BFGS: 182 16:28:01 -77.146802 0.473368 BFGS: 183 16:28:01 -77.147294 0.473164 BFGS: 184 16:28:01 -77.147781 0.472968 BFGS: 185 16:28:01 -77.148263 0.472781 BFGS: 186 16:28:01 -77.148740 0.472602 BFGS: 187 16:28:01 -77.149211 0.472431 BFGS: 188 16:28:01 -77.149676 0.472267 BFGS: 189 16:28:01 -77.150136 0.472111 BFGS: 190 16:28:01 -77.150590 0.471962 BFGS: 191 16:28:01 -77.151038 0.471820 BFGS: 192 16:28:01 -77.151480 0.471685 BFGS: 193 16:28:01 -77.151916 0.471556 BFGS: 194 16:28:01 -77.152346 0.471435 BFGS: 195 16:28:01 -77.152771 0.471319 BFGS: 196 16:28:01 -77.153189 0.471210 BFGS: 197 16:28:02 -77.153601 0.471107 BFGS: 198 16:28:02 -77.154006 0.471011 BFGS: 199 16:28:02 -77.154406 0.470920 BFGS: 200 16:28:02 -77.154799 0.470836 BFGS: 201 16:28:02 -77.155186 0.470758 BFGS: 202 16:28:02 -77.155568 0.470685 BFGS: 203 16:28:02 -77.155942 0.470618 BFGS: 204 16:28:02 -77.156311 0.470558 BFGS: 205 16:28:02 -77.156674 0.470503 BFGS: 206 16:28:02 -77.157030 0.470454 BFGS: 207 16:28:02 -77.157381 0.470411 BFGS: 208 16:28:02 -77.157725 0.470374 BFGS: 209 16:28:02 -77.158063 0.470343 BFGS: 210 16:28:02 -77.158396 0.470318 BFGS: 211 16:28:02 -77.158722 0.470299 BFGS: 212 16:28:02 -77.159043 0.470286 BFGS: 213 16:28:02 -77.159358 0.470280 BFGS: 214 16:28:02 -77.159667 0.470280 BFGS: 215 16:28:02 -77.159971 0.470286 BFGS: 216 16:28:02 -77.160269 0.470298 BFGS: 217 16:28:02 -77.160562 0.470317 BFGS: 218 16:28:02 -77.160849 0.470343 BFGS: 219 16:28:02 -77.161131 0.470376 BFGS: 220 16:28:02 -77.161408 0.470415 BFGS: 221 16:28:02 -77.161680 0.470461 BFGS: 222 16:28:02 -77.161946 0.470515 BFGS: 223 16:28:02 -77.162208 0.470575 BFGS: 224 16:28:02 -77.162465 0.470643 BFGS: 225 16:28:02 -77.162717 0.470719 BFGS: 226 16:28:02 -77.162964 0.470801 BFGS: 227 16:28:02 -77.163207 0.470892 BFGS: 228 16:28:02 -77.163445 0.470990 BFGS: 229 16:28:02 -77.163680 0.471096 BFGS: 230 16:28:02 -77.163910 0.471210 BFGS: 231 16:28:02 -77.164136 0.471332 BFGS: 232 16:28:02 -77.164357 0.471462 BFGS: 233 16:28:02 -77.164575 0.471599 BFGS: 234 16:28:02 -77.164790 0.471745 BFGS: 235 16:28:02 -77.165001 0.471899 BFGS: 236 16:28:02 -77.165208 0.472061 BFGS: 237 16:28:02 -77.165412 0.472231 BFGS: 238 16:28:02 -77.165612 0.472409 BFGS: 239 16:28:02 -77.165810 0.472595 BFGS: 240 16:28:02 -77.166004 0.472789 BFGS: 241 16:28:02 -77.166196 0.472991 BFGS: 242 16:28:02 -77.166385 0.473200 BFGS: 243 16:28:02 -77.166571 0.473417 BFGS: 244 16:28:02 -77.166755 0.473641 BFGS: 245 16:28:02 -77.166936 0.473872 BFGS: 246 16:28:02 -77.167116 0.474109 BFGS: 247 16:28:03 -77.167293 0.474353 BFGS: 248 16:28:03 -77.167468 0.474604 BFGS: 249 16:28:03 -77.167642 0.474860 BFGS: 250 16:28:03 -77.167814 0.475121 BFGS: 251 16:28:03 -77.167984 0.475387 BFGS: 252 16:28:03 -77.168153 0.475658 BFGS: 253 16:28:03 -77.168321 0.475932 BFGS: 254 16:28:03 -77.168487 0.476210 BFGS: 255 16:28:03 -77.168653 0.476491 BFGS: 256 16:28:03 -77.168818 0.476774 BFGS: 257 16:28:03 -77.168982 0.477059 BFGS: 258 16:28:03 -77.169146 0.477344 BFGS: 259 16:28:03 -77.169309 0.477629 BFGS: 260 16:28:03 -77.169472 0.477914 BFGS: 261 16:28:03 -77.169635 0.478196 BFGS: 262 16:28:03 -77.169798 0.478477 BFGS: 263 16:28:03 -77.169961 0.478754 BFGS: 264 16:28:03 -77.170125 0.479026 BFGS: 265 16:28:03 -77.170289 0.479293 BFGS: 266 16:28:03 -77.170453 0.479554 BFGS: 267 16:28:03 -77.170619 0.479807 BFGS: 268 16:28:03 -77.170785 0.480052 BFGS: 269 16:28:03 -77.170953 0.480287 BFGS: 270 16:28:03 -77.171121 0.480511 BFGS: 271 16:28:03 -77.171291 0.480723 BFGS: 272 16:28:03 -77.171463 0.480922 BFGS: 273 16:28:03 -77.171637 0.481107 BFGS: 274 16:28:03 -77.171812 0.481275 BFGS: 275 16:28:03 -77.171989 0.481427 BFGS: 276 16:28:03 -77.172169 0.481560 BFGS: 277 16:28:03 -77.172350 0.481674 BFGS: 278 16:28:03 -77.172535 0.481766 BFGS: 279 16:28:03 -77.172722 0.481837 BFGS: 280 16:28:04 -77.172911 0.481884 BFGS: 281 16:28:04 -77.173104 0.481906 BFGS: 282 16:28:04 -77.173299 0.481901 BFGS: 283 16:28:04 -77.173498 0.481870 BFGS: 284 16:28:04 -77.173700 0.481809 BFGS: 285 16:28:04 -77.173906 0.481719 BFGS: 286 16:28:04 -77.174115 0.481597 BFGS: 287 16:28:04 -77.174328 0.481442 BFGS: 288 16:28:04 -77.174545 0.481254 BFGS: 289 16:28:04 -77.174766 0.481031 BFGS: 290 16:28:04 -77.174991 0.480772 BFGS: 291 16:28:04 -77.175220 0.480475 BFGS: 292 16:28:04 -77.175453 0.480141 BFGS: 293 16:28:04 -77.175691 0.479766 BFGS: 294 16:28:04 -77.175933 0.479351 BFGS: 295 16:28:04 -77.176180 0.478895 BFGS: 296 16:28:04 -77.176431 0.478396 BFGS: 297 16:28:04 -77.176687 0.477854 BFGS: 298 16:28:04 -77.176948 0.477268 BFGS: 299 16:28:04 -77.177214 0.476636 BFGS: 300 16:28:04 -77.177485 0.475958 BFGS: 301 16:28:04 -77.177761 0.475233 BFGS: 302 16:28:04 -77.178041 0.474460 BFGS: 303 16:28:04 -77.178327 0.473639 BFGS: 304 16:28:04 -77.178618 0.472768 BFGS: 305 16:28:04 -77.178914 0.471847 BFGS: 306 16:28:04 -77.179215 0.470876 BFGS: 307 16:28:04 -77.179521 0.469853 BFGS: 308 16:28:04 -77.179832 0.468778 BFGS: 309 16:28:04 -77.180149 0.467650 BFGS: 310 16:28:04 -77.180470 0.466469 BFGS: 311 16:28:04 -77.180797 0.465233 BFGS: 312 16:28:05 -77.181129 0.463943 BFGS: 313 16:28:05 -77.181466 0.462598 BFGS: 314 16:28:05 -77.181807 0.461197 BFGS: 315 16:28:05 -77.182154 0.459740 BFGS: 316 16:28:05 -77.182506 0.458225 BFGS: 317 16:28:05 -77.182863 0.456653 BFGS: 318 16:28:05 -77.183224 0.455024 BFGS: 319 16:28:05 -77.183590 0.453335 BFGS: 320 16:28:05 -77.183962 0.451587 BFGS: 321 16:28:05 -77.184337 0.449780 BFGS: 322 16:28:05 -77.184718 0.447912 BFGS: 323 16:28:05 -77.185102 0.445984 BFGS: 324 16:28:05 -77.185492 0.443995 BFGS: 325 16:28:05 -77.185886 0.441943 BFGS: 326 16:28:05 -77.186283 0.439830 BFGS: 327 16:28:05 -77.186686 0.437654 BFGS: 328 16:28:05 -77.187092 0.435414 BFGS: 329 16:28:05 -77.187502 0.433111 BFGS: 330 16:28:05 -77.187916 0.430744 BFGS: 331 16:28:05 -77.188334 0.428312 BFGS: 332 16:28:05 -77.188755 0.425814 BFGS: 333 16:28:05 -77.189180 0.423251 BFGS: 334 16:28:05 -77.189608 0.420622 BFGS: 335 16:28:05 -77.190040 0.417926 BFGS: 336 16:28:05 -77.190475 0.415163 BFGS: 337 16:28:05 -77.190912 0.412332 BFGS: 338 16:28:05 -77.191353 0.409434 BFGS: 339 16:28:05 -77.191796 0.406466 BFGS: 340 16:28:05 -77.192241 0.403430 BFGS: 341 16:28:06 -77.192689 0.400325 BFGS: 342 16:28:06 -77.193139 0.397150 BFGS: 343 16:28:06 -77.193591 0.393904 BFGS: 344 16:28:06 -77.194045 0.390588 BFGS: 345 16:28:06 -77.194500 0.387201 BFGS: 346 16:28:06 -77.194957 0.383742 BFGS: 347 16:28:06 -77.195415 0.380212 BFGS: 348 16:28:06 -77.195874 0.376610 BFGS: 349 16:28:06 -77.196334 0.372934 BFGS: 350 16:28:06 -77.196795 0.369187 BFGS: 351 16:28:06 -77.197256 0.365365 BFGS: 352 16:28:06 -77.197717 0.361471 BFGS: 353 16:28:06 -77.198178 0.357501 BFGS: 354 16:28:06 -77.198639 0.353462 BFGS: 355 16:28:06 -77.199100 0.349340 BFGS: 356 16:28:06 -77.199560 0.345157 BFGS: 357 16:28:06 -77.200018 0.340875 BFGS: 358 16:28:06 -77.200476 0.336561 BFGS: 359 16:28:06 -77.200932 0.332095 BFGS: 360 16:28:06 -77.201387 0.327694 BFGS: 361 16:28:06 -77.201839 0.322957 BFGS: 362 16:28:06 -77.202290 0.318629 BFGS: 363 16:28:06 -77.202737 0.313325 BFGS: 364 16:28:07 -77.203184 0.309591 BFGS: 365 16:28:07 -77.203624 0.302980 BFGS: 366 16:28:07 -77.204064 0.300314 BFGS: 367 16:28:07 -77.204497 0.293287 BFGS: 368 16:28:07 -77.204929 0.289527 BFGS: 369 16:28:07 -77.205355 0.283593 BFGS: 370 16:28:07 -77.205777 0.278775 BFGS: 371 16:28:07 -77.206194 0.273218 BFGS: 372 16:28:07 -77.206607 0.267954 BFGS: 373 16:28:07 -77.207015 0.262406 BFGS: 374 16:28:07 -77.207417 0.256901 BFGS: 375 16:28:07 -77.207813 0.251252 BFGS: 376 16:28:07 -77.208204 0.245567 BFGS: 377 16:28:07 -77.208588 0.239782 BFGS: 378 16:28:07 -77.208965 0.233937 BFGS: 379 16:28:08 -77.209336 0.228007 BFGS: 380 16:28:08 -77.209700 0.222008 BFGS: 381 16:28:08 -77.210056 0.215931 BFGS: 382 16:28:08 -77.210405 0.209781 BFGS: 383 16:28:08 -77.210745 0.203555 BFGS: 384 16:28:08 -77.211078 0.197256 BFGS: 385 16:28:08 -77.211401 0.190883 BFGS: 386 16:28:08 -77.211716 0.184437 BFGS: 387 16:28:08 -77.212022 0.177917 BFGS: 388 16:28:08 -77.212319 0.171325 BFGS: 389 16:28:08 -77.212606 0.164660 BFGS: 390 16:28:08 -77.212882 0.157923 BFGS: 391 16:28:08 -77.213149 0.151114 BFGS: 392 16:28:08 -77.213405 0.144234 BFGS: 393 16:28:08 -77.213651 0.137283 BFGS: 394 16:28:08 -77.213885 0.130262 BFGS: 395 16:28:08 -77.214109 0.123172 BFGS: 396 16:28:08 -77.214320 0.116012 BFGS: 397 16:28:08 -77.214520 0.108783 BFGS: 398 16:28:08 -77.214708 0.101486 BFGS: 399 16:28:08 -77.214884 0.094121 BFGS: 400 16:28:09 -77.215047 0.086689 BFGS: 401 16:28:09 -77.215197 0.079191 BFGS: 402 16:28:09 -77.215334 0.071628 BFGS: 403 16:28:09 -77.215458 0.063999 BFGS: 404 16:28:09 -77.215569 0.056306 BFGS: 405 16:28:09 -77.215665 0.048550 BFGS: 406 16:28:09 -77.215748 0.040731 BFGS: 407 16:28:09 -77.215817 0.032850 BFGS: 408 16:28:09 -77.215871 0.024909 BFGS: 409 16:28:09 -77.215910 0.016908 BFGS: 410 16:28:09 -77.215935 0.008849 BFGS: 411 16:28:09 -77.215944 0.000839 BFGS: 412 16:28:09 -77.215944 0.000357 BFGS: 413 16:28:09 -77.215944 0.000287 BFGS: 414 16:28:09 -77.215944 0.000155 BFGS: 415 16:28:09 -77.215944 0.000081 BFGS: 416 16:28:09 -77.215944 0.000070 BFGS: 417 16:28:09 -77.215944 0.000029 BFGS: 418 16:28:09 -77.215944 0.000024 BFGS: 419 16:28:09 -77.215944 0.000010 BFGS: 420 16:28:09 -77.215944 0.000006 BFGS: 421 16:28:09 -77.215944 0.000004 BFGS: 422 16:28:10 -77.215944 0.000004 BFGS: 423 16:28:10 -77.215944 0.000002 BFGS: 424 16:28:10 -77.215944 0.000001 BFGS: 425 16:28:10 -77.215944 0.000000 BFGS: 426 16:28:10 -77.215944 0.000000 BFGS: 427 16:28:10 -77.215944 0.000000 BFGS: 428 16:28:10 -77.215944 0.000000 BFGS: 429 16:28:10 -77.215944 0.000000 Minimization converged after 429 steps. Maximum force component: 4.333359122921099e-09 eV/Angstrom Maximum stress component: 8.390710294038401e-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 = [[9.72949846e-01 0.00000000e+00 8.09891822e-01] [2.70501537e-02 5.81702049e-33 1.90108178e-01] [4.72949846e-01 5.00000000e-01 8.09891822e-01] [5.27050154e-01 5.00000000e-01 1.90108178e-01] [4.72949846e-01 0.00000000e+00 5.98481382e-01] [5.27050154e-01 1.24650439e-32 4.01518618e-01] [9.72949846e-01 5.00000000e-01 5.98481382e-01] [2.70501537e-02 5.00000000e-01 4.01518618e-01] [7.64579540e-01 3.40711200e-32 1.05671914e-01] [2.35420460e-01 0.00000000e+00 8.94328086e-01] [2.64579540e-01 5.00000000e-01 1.05671914e-01] [7.35420460e-01 5.00000000e-01 8.94328086e-01] [2.64579540e-01 2.49300878e-33 6.05671914e-01] [7.35420460e-01 1.42101501e-31 3.94328086e-01] [7.64579540e-01 5.00000000e-01 6.05671914e-01] [2.35420460e-01 5.00000000e-01 3.94328086e-01]] cellpar = Cell([[28.6047781056893, 1.7100464438913439e-16, -4.194812435148711], [6.748031334467239e-17, 3.708155300394829, 1.196731251141849e-17], [-1.3429334510528825, 3.2531710867338226e-17, 5.972483663004257]]) forces = [[ 2.93527488e-09 3.99703078e-26 2.76241459e-09] [-2.93527488e-09 -3.99702164e-26 -2.76241459e-09] [ 2.93527488e-09 3.99702850e-26 2.76241459e-09] [-2.93527488e-09 -3.99701936e-26 -2.76241459e-09] [-2.05225663e-09 -9.00325945e-27 7.65937258e-10] [ 2.05225663e-09 9.00335086e-27 -7.65937258e-10] [-2.05225663e-09 -9.00348798e-27 7.65937258e-10] [ 2.05225663e-09 9.00330516e-27 -7.65937258e-10] [-3.59083430e-10 -2.98956602e-26 -3.89866121e-09] [ 3.59083430e-10 2.98956602e-26 3.89866121e-09] [-3.59083430e-10 -2.98956602e-26 -3.89866121e-09] [ 3.59083430e-10 2.98956602e-26 3.89866121e-09] [-7.03976218e-10 -3.53656045e-26 -4.33335912e-09] [ 7.03976218e-10 3.53654445e-26 4.33335912e-09] [-7.03976218e-10 -3.53655359e-26 -4.33335912e-09] [ 7.03976218e-10 3.53654902e-26 4.33335912e-09]] stress = [-1.01439626e-12 8.39071029e-11 1.23106544e-11 -6.20899751e-28 3.61468912e-11 1.44105066e-28] energy per atom = -4.825996515801222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0