element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:22:23 -293.669589 9.241489 BFGS: 1 14:22:23 -295.234184 9.211160 BFGS: 2 14:22:23 -296.763114 9.199145 BFGS: 3 14:22:24 -298.260925 9.183895 BFGS: 4 14:22:24 -299.732878 9.166190 BFGS: 5 14:22:24 -301.182657 9.146460 BFGS: 6 14:22:24 -302.613034 9.124952 BFGS: 7 14:22:24 -304.026197 9.101819 BFGS: 8 14:22:24 -305.423913 9.077155 BFGS: 9 14:22:24 -306.807627 9.051018 BFGS: 10 14:22:24 -308.178527 9.023441 BFGS: 11 14:22:24 -309.537584 8.994440 BFGS: 12 14:22:24 -310.885591 8.964025 BFGS: 13 14:22:24 -312.223196 8.932198 BFGS: 14 14:22:24 -313.550921 8.898965 BFGS: 15 14:22:24 -314.869193 8.864336 BFGS: 16 14:22:24 -316.178375 8.828327 BFGS: 17 14:22:24 -317.478881 8.790881 BFGS: 18 14:22:24 -318.770832 8.752184 BFGS: 19 14:22:24 -320.054402 8.712201 BFGS: 20 14:22:24 -321.329761 8.670959 BFGS: 21 14:22:24 -322.597056 8.628493 BFGS: 22 14:22:24 -323.856700 8.590242 BFGS: 23 14:22:24 -325.108633 8.548466 BFGS: 24 14:22:24 -326.352571 8.502430 BFGS: 25 14:22:24 -327.589009 8.455364 BFGS: 26 14:22:24 -328.817993 8.407155 BFGS: 27 14:22:24 -330.039595 8.357788 BFGS: 28 14:22:24 -331.253875 8.307232 BFGS: 29 14:22:24 -332.460886 8.255450 BFGS: 30 14:22:24 -333.660664 8.202398 BFGS: 31 14:22:24 -334.853228 8.152539 BFGS: 32 14:22:24 -336.038792 8.096733 BFGS: 33 14:22:24 -337.217218 8.042414 BFGS: 34 14:22:24 -338.388202 7.983792 BFGS: 35 14:22:24 -339.551752 7.923497 BFGS: 36 14:22:24 -340.707764 7.861509 BFGS: 37 14:22:24 -341.856065 7.797737 BFGS: 38 14:22:24 -342.996434 7.732069 BFGS: 39 14:22:24 -344.128612 7.664389 BFGS: 40 14:22:24 -345.252292 7.594571 BFGS: 41 14:22:25 -346.367235 7.523633 BFGS: 42 14:22:25 -347.472938 7.449360 BFGS: 43 14:22:25 -348.569375 7.379437 BFGS: 44 14:22:25 -349.655506 7.310577 BFGS: 45 14:22:25 -350.731110 7.228944 BFGS: 46 14:22:25 -351.796652 7.144757 BFGS: 47 14:22:25 -352.852099 7.062326 BFGS: 48 14:22:25 -353.894697 6.970382 BFGS: 49 14:22:25 -354.924187 6.874704 BFGS: 50 14:22:25 -355.940226 6.776808 BFGS: 51 14:22:25 -356.942821 6.679122 BFGS: 52 14:22:25 -357.930227 6.572475 BFGS: 53 14:22:25 -358.902759 6.460404 BFGS: 54 14:22:25 -359.858384 6.343080 BFGS: 55 14:22:25 -360.796387 6.220939 BFGS: 56 14:22:25 -361.715885 6.093585 BFGS: 57 14:22:25 -362.616226 5.960883 BFGS: 58 14:22:25 -363.496987 5.822323 BFGS: 59 14:22:25 -364.356588 5.677965 BFGS: 60 14:22:25 -365.194059 5.527373 BFGS: 61 14:22:25 -366.008488 5.370374 BFGS: 62 14:22:25 -366.798908 5.206697 BFGS: 63 14:22:25 -367.564355 5.036091 BFGS: 64 14:22:25 -368.303839 4.858308 BFGS: 65 14:22:25 -369.016354 4.673070 BFGS: 66 14:22:25 -369.700877 4.480134 BFGS: 67 14:22:25 -370.356360 4.279195 BFGS: 68 14:22:25 -370.981876 4.071279 BFGS: 69 14:22:25 -371.576185 3.853841 BFGS: 70 14:22:25 -372.138152 3.626937 BFGS: 71 14:22:25 -372.666669 3.405238 BFGS: 72 14:22:25 -373.160459 3.203702 BFGS: 73 14:22:25 -373.615180 2.987207 BFGS: 74 14:22:26 -374.028878 2.779849 BFGS: 75 14:22:26 -374.399503 2.540816 BFGS: 76 14:22:26 -374.731010 2.348578 BFGS: 77 14:22:26 -375.017890 2.052442 BFGS: 78 14:22:26 -375.266433 1.865640 BFGS: 79 14:22:26 -375.470798 1.588849 BFGS: 80 14:22:26 -375.634792 1.357595 BFGS: 81 14:22:26 -375.758110 1.101237 BFGS: 82 14:22:26 -375.844604 0.873025 BFGS: 83 14:22:26 -375.895623 0.605405 BFGS: 84 14:22:26 -375.915869 0.396257 BFGS: 85 14:22:26 -375.921323 0.255211 BFGS: 86 14:22:26 -375.927638 0.270152 BFGS: 87 14:22:26 -375.955324 0.266691 BFGS: 88 14:22:26 -375.966427 0.320674 BFGS: 89 14:22:26 -375.980119 0.364351 BFGS: 90 14:22:26 -375.996256 0.396997 BFGS: 91 14:22:26 -376.013824 0.430082 BFGS: 92 14:22:26 -376.030968 0.463157 BFGS: 93 14:22:26 -376.047379 0.495103 BFGS: 94 14:22:26 -376.062865 0.531922 BFGS: 95 14:22:26 -376.076657 0.582848 BFGS: 96 14:22:26 -376.097098 0.626745 BFGS: 97 14:22:26 -376.117355 0.676970 BFGS: 98 14:22:26 -376.161602 0.716396 BFGS: 99 14:22:26 -376.228639 0.685540 BFGS: 100 14:22:26 -376.292916 0.728707 BFGS: 101 14:22:26 -376.372096 0.716568 BFGS: 102 14:22:26 -376.462152 0.990536 BFGS: 103 14:22:26 -376.553098 0.909503 BFGS: 104 14:22:26 -376.643759 0.945340 BFGS: 105 14:22:26 -376.736374 0.970376 BFGS: 106 14:22:26 -376.825877 0.894756 BFGS: 107 14:22:26 -376.921718 0.944522 BFGS: 108 14:22:27 -377.021107 1.000011 BFGS: 109 14:22:27 -377.122599 1.054222 BFGS: 110 14:22:27 -377.226565 1.108423 BFGS: 111 14:22:27 -377.333092 1.162427 BFGS: 112 14:22:27 -377.442278 1.216394 BFGS: 113 14:22:27 -377.554202 1.270349 BFGS: 114 14:22:27 -377.668931 1.324350 BFGS: 115 14:22:27 -377.786523 1.378427 BFGS: 116 14:22:27 -377.907036 1.432616 BFGS: 117 14:22:27 -378.030519 1.486946 BFGS: 118 14:22:27 -378.157022 1.541444 BFGS: 119 14:22:27 -378.286591 1.596136 BFGS: 120 14:22:27 -378.419272 1.651046 BFGS: 121 14:22:27 -378.555109 1.706199 BFGS: 122 14:22:27 -378.694147 1.761619 BFGS: 123 14:22:27 -378.836428 1.817326 BFGS: 124 14:22:27 -378.981996 1.873345 BFGS: 125 14:22:27 -379.131304 1.942181 BFGS: 126 14:22:27 -379.283439 1.995674 BFGS: 127 14:22:27 -379.439894 2.053724 BFGS: 128 14:22:27 -379.599694 2.111177 BFGS: 129 14:22:27 -379.763014 2.169380 BFGS: 130 14:22:27 -379.929870 2.227844 BFGS: 131 14:22:27 -380.100327 2.286812 BFGS: 132 14:22:27 -380.274431 2.346217 BFGS: 133 14:22:28 -380.452236 2.406125 BFGS: 134 14:22:28 -380.633796 2.466543 BFGS: 135 14:22:28 -380.819164 2.527501 BFGS: 136 14:22:28 -381.008395 2.589016 BFGS: 137 14:22:28 -381.201545 2.651112 BFGS: 138 14:22:28 -381.398853 2.725040 BFGS: 139 14:22:28 -381.599260 2.786180 BFGS: 140 14:22:28 -381.804772 2.849982 BFGS: 141 14:22:28 -382.014364 2.914253 BFGS: 142 14:22:28 -382.228237 2.979353 BFGS: 143 14:22:28 -382.446406 3.045138 BFGS: 144 14:22:28 -382.668949 3.111683 BFGS: 145 14:22:28 -382.895922 3.178954 BFGS: 146 14:22:28 -383.127395 3.246981 BFGS: 147 14:22:28 -383.363435 3.315759 BFGS: 148 14:22:28 -383.604112 3.385298 BFGS: 149 14:22:28 -383.849496 3.455600 BFGS: 150 14:22:28 -384.099660 3.526668 BFGS: 151 14:22:28 -384.354676 3.598500 BFGS: 152 14:22:28 -384.614616 3.671094 BFGS: 153 14:22:28 -384.879550 3.744440 BFGS: 154 14:22:28 -385.149551 3.818527 BFGS: 155 14:22:28 -385.424686 3.893340 BFGS: 156 14:22:28 -385.705021 3.968854 BFGS: 157 14:22:28 -385.990621 4.045043 BFGS: 158 14:22:28 -386.281543 4.121871 BFGS: 159 14:22:28 -386.577848 4.205484 BFGS: 160 14:22:28 -386.878046 4.280751 BFGS: 161 14:22:28 -387.185459 4.359122 BFGS: 162 14:22:28 -387.498120 4.437831 BFGS: 163 14:22:29 -387.816486 4.523609 BFGS: 164 14:22:29 -388.139084 4.601393 BFGS: 165 14:22:29 -388.468954 4.681614 BFGS: 166 14:22:29 -388.804112 4.767588 BFGS: 167 14:22:29 -389.144391 4.846252 BFGS: 168 14:22:29 -389.490651 4.931219 BFGS: 169 14:22:29 -389.841863 5.009233 BFGS: 170 14:22:29 -390.198992 5.088015 BFGS: 171 14:22:29 -390.561449 5.177264 BFGS: 172 14:22:29 -390.927441 5.252244 BFGS: 173 14:22:29 -391.299803 5.333507 BFGS: 174 14:22:29 -391.675557 5.406790 BFGS: 175 14:22:29 -392.056454 5.483316 BFGS: 176 14:22:29 -392.439391 5.551576 BFGS: 177 14:22:29 -392.828785 5.629412 BFGS: 178 14:22:29 -393.218872 5.693565 BFGS: 179 14:22:29 -393.615063 5.758381 BFGS: 180 14:22:29 -394.012885 5.820567 BFGS: 181 14:22:29 -394.413918 5.879332 BFGS: 182 14:22:29 -394.816312 5.936440 BFGS: 183 14:22:29 -395.221257 5.989258 BFGS: 184 14:22:29 -395.626969 6.049598 BFGS: 185 14:22:30 -396.033439 6.094221 BFGS: 186 14:22:30 -396.441616 6.140016 BFGS: 187 14:22:30 -396.854779 6.181309 BFGS: 188 14:22:30 -397.261000 6.223526 BFGS: 189 14:22:30 -397.636667 6.184094 BFGS: 190 14:22:30 -398.017800 6.180705 BFGS: 191 14:22:30 -398.376005 6.143747 BFGS: 192 14:22:30 -398.825308 6.245870 BFGS: 193 14:22:30 -399.267476 6.326434 BFGS: 194 14:22:30 -399.709029 6.404060 BFGS: 195 14:22:30 -400.147685 6.478035 BFGS: 196 14:22:30 -400.585490 6.573634 BFGS: 197 14:22:30 -401.018958 6.641450 BFGS: 198 14:22:30 -401.454106 6.707442 BFGS: 199 14:22:30 -401.886601 6.772047 BFGS: 200 14:22:30 -402.317868 6.833909 BFGS: 201 14:22:30 -402.746765 6.894302 BFGS: 202 14:22:30 -403.174113 6.952528 BFGS: 203 14:22:30 -403.599319 7.009330 BFGS: 204 14:22:30 -404.022853 7.064385 BFGS: 205 14:22:30 -404.444508 7.119989 BFGS: 206 14:22:30 -404.864199 7.172380 BFGS: 207 14:22:30 -405.283444 7.224589 BFGS: 208 14:22:30 -405.699944 7.274748 BFGS: 209 14:22:30 -406.115061 7.323689 BFGS: 210 14:22:30 -406.528385 7.371836 BFGS: 211 14:22:30 -406.940304 7.418971 BFGS: 212 14:22:30 -407.350643 7.465401 BFGS: 213 14:22:30 -407.759631 7.511035 BFGS: 214 14:22:30 -408.167231 7.555832 BFGS: 215 14:22:31 -408.575582 7.600807 BFGS: 216 14:22:31 -408.980505 7.644886 BFGS: 217 14:22:31 -409.384836 7.687898 BFGS: 218 14:22:31 -409.789147 7.745046 BFGS: 219 14:22:31 -410.191902 7.787367 BFGS: 220 14:22:31 -410.595143 7.835294 BFGS: 221 14:22:31 -410.998381 7.878992 BFGS: 222 14:22:31 -411.400324 7.921172 BFGS: 223 14:22:31 -411.801462 7.963517 BFGS: 224 14:22:31 -412.201768 8.005849 BFGS: 225 14:22:31 -412.601296 8.048222 BFGS: 226 14:22:31 -413.000069 8.090670 BFGS: 227 14:22:31 -413.398131 8.133214 BFGS: 228 14:22:31 -413.795518 8.175882 BFGS: 229 14:22:31 -414.192274 8.218696 BFGS: 230 14:22:31 -414.588441 8.261680 BFGS: 231 14:22:32 -414.984066 8.304854 BFGS: 232 14:22:32 -415.379313 8.355569 BFGS: 233 14:22:32 -415.773494 8.395761 BFGS: 234 14:22:32 -416.168803 8.441197 BFGS: 235 14:22:33 -416.562998 8.485013 BFGS: 236 14:22:33 -416.957192 8.532614 BFGS: 237 14:22:33 -417.350458 8.577858 BFGS: 238 14:22:33 -417.744032 8.622995 BFGS: 239 14:22:33 -418.137427 8.668436 BFGS: 240 14:22:33 -418.530836 8.714082 BFGS: 241 14:22:33 -418.924154 8.760128 BFGS: 242 14:22:33 -419.317469 8.806543 BFGS: 243 14:22:33 -419.710792 8.853382 BFGS: 244 14:22:33 -420.104190 8.900642 BFGS: 245 14:22:33 -420.497711 8.948340 BFGS: 246 14:22:33 -420.891426 8.995766 BFGS: 247 14:22:33 -421.285657 9.045013 BFGS: 248 14:22:33 -421.679960 9.093763 BFGS: 249 14:22:34 -422.075305 9.152771 BFGS: 250 14:22:34 -422.470004 9.201242 BFGS: 251 14:22:34 -422.866398 9.252452 BFGS: 252 14:22:34 -423.263149 9.303567 BFGS: 253 14:22:34 -423.660619 9.355187 BFGS: 254 14:22:34 -424.058725 9.407213 BFGS: 255 14:22:34 -424.457607 9.459706 BFGS: 256 14:22:34 -424.857300 9.543349 BFGS: 257 14:22:34 -425.257891 9.668221 BFGS: 258 14:22:34 -425.659452 9.789916 BFGS: 259 14:22:34 -426.062245 9.912609 BFGS: 260 14:22:34 -426.466064 10.034646 BFGS: 261 14:22:34 -426.870837 10.159226 BFGS: 262 14:22:34 -427.277397 10.279612 BFGS: 263 14:22:34 -427.685467 10.394419 BFGS: 264 14:22:34 -428.095925 10.509306 BFGS: 265 14:22:34 -428.505395 10.641862 BFGS: 266 14:22:35 -428.919199 10.756952 BFGS: 267 14:22:35 -429.333793 10.878081 BFGS: 268 14:22:35 -429.749698 10.998929 BFGS: 269 14:22:35 -430.169316 11.112793 BFGS: 270 14:22:35 -430.589758 11.230846 BFGS: 271 14:22:35 -431.012726 11.345944 BFGS: 272 14:22:35 -431.438781 11.453935 BFGS: 273 14:22:35 -431.865142 11.575048 BFGS: 274 14:22:35 -432.296227 11.684873 BFGS: 275 14:22:35 -432.728810 11.800415 BFGS: 276 14:22:35 -433.165256 11.907554 BFGS: 277 14:22:35 -433.603983 12.014625 BFGS: 278 14:22:35 -434.045484 12.119468 BFGS: 279 14:22:35 -434.489558 12.223422 BFGS: 280 14:22:35 -434.936801 12.326038 BFGS: 281 14:22:36 -435.385774 12.433752 BFGS: 282 14:22:36 -435.838771 12.533872 BFGS: 283 14:22:36 -436.294649 12.634053 BFGS: 284 14:22:36 -436.753662 12.732480 BFGS: 285 14:22:36 -437.215784 12.830101 BFGS: 286 14:22:36 -437.681151 12.926533 BFGS: 287 14:22:36 -438.149823 13.021990 BFGS: 288 14:22:36 -438.621907 13.116391 BFGS: 289 14:22:36 -439.097639 13.207297 BFGS: 290 14:22:36 -439.576474 13.301961 BFGS: 291 14:22:36 -440.059498 13.393060 BFGS: 292 14:22:36 -440.546264 13.483683 BFGS: 293 14:22:36 -441.036983 13.572959 BFGS: 294 14:22:36 -441.531694 13.661345 BFGS: 295 14:22:36 -442.030533 13.748629 BFGS: 296 14:22:37 -442.533641 13.834925 BFGS: 297 14:22:37 -443.041126 13.921072 BFGS: 298 14:22:37 -443.551841 14.010072 BFGS: 299 14:22:37 -444.068783 14.094556 BFGS: 300 14:22:37 -444.589714 14.180145 BFGS: 301 14:22:37 -445.116394 14.260798 BFGS: 302 14:22:37 -445.647846 14.341439 BFGS: 303 14:22:37 -446.184479 14.420511 BFGS: 304 14:22:37 -446.726266 14.498833 BFGS: 305 14:22:37 -447.273764 14.575974 BFGS: 306 14:22:37 -447.826320 14.654924 BFGS: 307 14:22:37 -448.385590 14.730353 BFGS: 308 14:22:37 -448.950498 14.804834 BFGS: 309 14:22:38 -449.521577 14.877910 BFGS: 310 14:22:38 -450.097641 14.954521 BFGS: 311 14:22:38 -450.681609 15.024982 BFGS: 312 14:22:38 -451.271822 15.095291 BFGS: 313 14:22:38 -451.868880 15.163872 BFGS: 314 14:22:38 -452.472689 15.231665 BFGS: 315 14:22:38 -453.083571 15.298194 BFGS: 316 14:22:38 -453.701637 15.363741 BFGS: 317 14:22:38 -454.327136 15.428159 BFGS: 318 14:22:38 -454.960255 15.491526 BFGS: 319 14:22:38 -455.601235 15.553794 BFGS: 320 14:22:38 -456.250300 15.614979 BFGS: 321 14:22:39 -456.908650 15.675060 BFGS: 322 14:22:39 -457.575200 15.735773 BFGS: 323 14:22:39 -458.251069 15.793831 BFGS: 324 14:22:39 -458.935972 15.850991 BFGS: 325 14:22:39 -459.630401 15.906705 BFGS: 326 14:22:39 -460.334570 15.961302 BFGS: 327 14:22:39 -461.047463 16.019028 BFGS: 328 14:22:39 -461.772526 16.071463 BFGS: 329 14:22:39 -462.508327 16.122783 BFGS: 330 14:22:39 -463.255442 16.172576 BFGS: 331 14:22:39 -464.014097 16.253893 BFGS: 332 14:22:39 -464.784773 16.400493 BFGS: 333 14:22:40 -465.567854 16.549715 BFGS: 334 14:22:40 -466.363818 16.701683 BFGS: 335 14:22:40 -467.173133 16.856458 BFGS: 336 14:22:40 -467.996311 17.014130 BFGS: 337 14:22:40 -468.834467 17.192495 BFGS: 338 14:22:40 -469.687536 17.355203 BFGS: 339 14:22:40 -470.556896 17.522532 BFGS: 340 14:22:40 -471.442361 17.702366 BFGS: 341 14:22:40 -472.342944 17.873099 BFGS: 342 14:22:40 -473.262568 18.050701 BFGS: 343 14:22:40 -474.200158 18.230576 BFGS: 344 14:22:41 -475.156732 18.414538 BFGS: 345 14:22:41 -476.133585 18.621138 BFGS: 346 14:22:41 -477.128638 18.809272 BFGS: 347 14:22:41 -478.146735 19.001363 BFGS: 348 14:22:41 -479.188919 19.199548 BFGS: 349 14:22:41 -480.253076 19.401852 BFGS: 350 14:22:41 -481.340900 19.607510 BFGS: 351 14:22:41 -482.453438 19.817196 BFGS: 352 14:22:41 -483.591564 20.030484 BFGS: 353 14:22:41 -484.756217 20.252598 BFGS: 354 14:22:41 -485.947172 20.470088 BFGS: 355 14:22:42 -487.168099 20.702698 BFGS: 356 14:22:42 -488.417072 20.928684 BFGS: 357 14:22:42 -489.696801 21.169709 BFGS: 358 14:22:42 -491.005825 21.402131 BFGS: 359 14:22:42 -492.346887 21.637182 BFGS: 360 14:22:42 -493.720054 21.874376 BFGS: 361 14:22:42 -495.125774 22.113237 BFGS: 362 14:22:42 -496.564266 22.353081 BFGS: 363 14:22:42 -498.035832 22.598402 BFGS: 364 14:22:42 -499.539453 22.837365 BFGS: 365 14:22:42 -501.077040 23.115379 BFGS: 366 14:22:42 -502.642354 23.350918 BFGS: 367 14:22:42 -504.239443 23.603681 BFGS: 368 14:22:42 -505.864850 23.832153 BFGS: 369 14:22:43 -507.518239 24.053711 BFGS: 370 14:22:43 -509.197257 24.268887 BFGS: 371 14:22:43 -510.898839 24.474023 BFGS: 372 14:22:43 -512.619107 24.669455 BFGS: 373 14:22:43 -514.353032 24.854967 BFGS: 374 14:22:43 -516.095178 25.039302 BFGS: 375 14:22:43 -517.836447 25.192985 BFGS: 376 14:22:43 -519.573190 25.330827 BFGS: 377 14:22:43 -521.295855 25.452272 BFGS: 378 14:22:43 -522.995718 25.563892 BFGS: 379 14:22:43 -524.656775 25.659003 BFGS: 380 14:22:43 -526.315408 25.740779 BFGS: 381 14:22:43 -527.967972 25.784358 BFGS: 382 14:22:43 -529.616494 25.802577 BFGS: 383 14:22:43 -531.252755 25.804782 BFGS: 384 14:22:43 -532.870730 25.755508 BFGS: 385 14:22:43 -534.470002 25.674511 BFGS: 386 14:22:43 -536.043166 25.558116 BFGS: 387 14:22:43 -537.583649 25.427443 BFGS: 388 14:22:43 -539.084864 25.217683 BFGS: 389 14:22:43 -540.548393 24.968825 BFGS: 390 14:22:43 -541.964175 24.671479 BFGS: 391 14:22:44 -543.327599 24.328198 BFGS: 392 14:22:44 -544.634492 23.937317 BFGS: 393 14:22:44 -545.880889 23.501382 BFGS: 394 14:22:44 -547.064419 23.021283 BFGS: 395 14:22:44 -548.183356 22.501424 BFGS: 396 14:22:44 -549.237723 21.945229 BFGS: 397 14:22:44 -550.228747 21.359025 BFGS: 398 14:22:44 -551.159380 20.748541 BFGS: 399 14:22:44 -552.033951 20.121417 BFGS: 400 14:22:44 -552.858190 19.484711 BFGS: 401 14:22:44 -553.638846 18.846163 BFGS: 402 14:22:44 -554.383380 18.212615 BFGS: 403 14:22:44 -555.099796 17.588066 BFGS: 404 14:22:44 -555.796919 17.009737 BFGS: 405 14:22:44 -556.477998 16.420665 BFGS: 406 14:22:44 -557.152881 15.860133 BFGS: 407 14:22:44 -557.825511 15.323219 BFGS: 408 14:22:44 -558.500579 14.813030 BFGS: 409 14:22:44 -559.181867 14.344591 BFGS: 410 14:22:44 -559.871236 13.882792 BFGS: 411 14:22:44 -560.571985 13.449342 BFGS: 412 14:22:44 -561.284742 13.038125 BFGS: 413 14:22:44 -562.011205 12.659935 BFGS: 414 14:22:45 -562.750518 12.351028 BFGS: 415 14:22:45 -563.504528 12.694477 BFGS: 416 14:22:45 -564.272863 13.024676 BFGS: 417 14:22:45 -565.055158 13.344204 BFGS: 418 14:22:45 -565.851941 13.652699 BFGS: 419 14:22:45 -566.662872 13.951764 BFGS: 420 14:22:45 -567.486585 14.245579 BFGS: 421 14:22:45 -568.324685 14.529459 BFGS: 422 14:22:45 -569.176978 14.805311 BFGS: 423 14:22:45 -570.038957 15.078143 BFGS: 424 14:22:45 -570.914323 15.342627 BFGS: 425 14:22:45 -571.798969 15.607659 BFGS: 426 14:22:45 -572.693898 15.870750 BFGS: 427 14:22:45 -573.600958 16.126053 BFGS: 428 14:22:45 -574.517681 16.377947 BFGS: 429 14:22:45 -575.443755 16.626452 BFGS: 430 14:22:45 -576.378234 16.873287 BFGS: 431 14:22:45 -577.320707 17.116411 BFGS: 432 14:22:45 -578.271340 17.358837 BFGS: 433 14:22:45 -579.225870 17.606719 BFGS: 434 14:22:45 -580.190401 17.848620 BFGS: 435 14:22:45 -581.161340 18.084606 BFGS: 436 14:22:45 -582.135244 18.324746 BFGS: 437 14:22:45 -583.115130 18.561034 BFGS: 438 14:22:46 -584.098432 18.799761 BFGS: 439 14:22:46 -585.085885 19.036054 BFGS: 440 14:22:46 -586.075656 19.271800 BFGS: 441 14:22:46 -587.070539 19.491085 BFGS: 442 14:22:46 -588.066728 19.708623 BFGS: 443 14:22:46 -589.064269 19.922291 BFGS: 444 14:22:46 -590.061578 20.143900 BFGS: 445 14:22:46 -591.058647 20.364640 BFGS: 446 14:22:46 -592.054268 20.583302 BFGS: 447 14:22:46 -593.047626 20.799181 BFGS: 448 14:22:46 -594.036181 21.013738 BFGS: 449 14:22:46 -595.021322 21.222776 BFGS: 450 14:22:46 -596.001390 21.427204 BFGS: 451 14:22:46 -596.975458 21.627208 BFGS: 452 14:22:46 -597.943205 21.819175 BFGS: 453 14:22:46 -598.903436 22.002583 BFGS: 454 14:22:46 -599.853649 22.182189 BFGS: 455 14:22:46 -600.793194 22.356829 BFGS: 456 14:22:46 -601.722059 22.525913 BFGS: 457 14:22:46 -602.637690 22.687438 BFGS: 458 14:22:47 -603.539493 22.840983 BFGS: 459 14:22:47 -604.426858 22.986799 BFGS: 460 14:22:47 -605.298228 23.122437 BFGS: 461 14:22:47 -606.151354 23.249879 BFGS: 462 14:22:47 -606.985398 23.365210 BFGS: 463 14:22:47 -607.798751 23.466747 BFGS: 464 14:22:47 -608.587956 23.559741 BFGS: 465 14:22:48 -609.353214 23.638297 BFGS: 466 14:22:48 -610.089825 23.706446 BFGS: 467 14:22:48 -610.798171 23.757922 BFGS: 468 14:22:48 -611.475016 23.790365 BFGS: 469 14:22:48 -612.117745 23.804308 BFGS: 470 14:22:48 -612.724137 23.794629 BFGS: 471 14:22:48 -613.289380 23.769048 BFGS: 472 14:22:48 -613.810792 23.716773 BFGS: 473 14:22:48 -614.285853 23.636069 BFGS: 474 14:22:48 -614.710025 23.521145 BFGS: 475 14:22:49 -615.079483 23.377182 BFGS: 476 14:22:49 -615.386600 23.181163 BFGS: 477 14:22:49 -615.641923 22.957213 BFGS: 478 14:22:49 -615.826376 22.661522 BFGS: 479 14:22:49 -615.987923 22.309587 BFGS: 480 14:22:49 -616.142084 21.828127 BFGS: 481 14:22:49 -616.462190 21.277083 BFGS: 482 14:22:49 -617.409687 20.186731 BFGS: 483 14:22:49 -618.083732 20.322704 BFGS: 484 14:22:49 -618.501430 20.810339 BFGS: 485 14:22:49 -618.854681 21.403872 BFGS: 486 14:22:49 -619.160701 22.053242 BFGS: 487 14:22:49 -619.432137 22.741341 BFGS: 488 14:22:49 -619.676331 23.455318 BFGS: 489 14:22:49 -619.897984 24.184837 BFGS: 490 14:22:49 -620.101527 24.914853 BFGS: 491 14:22:49 -620.300610 25.644999 BFGS: 492 14:22:49 -620.503384 26.360666 BFGS: 493 14:22:49 -620.724777 27.054205 BFGS: 494 14:22:49 -620.975000 27.714985 BFGS: 495 14:22:49 -621.265258 28.336719 BFGS: 496 14:22:49 -621.601117 28.913145 BFGS: 497 14:22:49 -621.988827 29.438296 BFGS: 498 14:22:50 -622.428679 29.908491 BFGS: 499 14:22:50 -622.923367 30.321927 BFGS: 500 14:22:50 -623.473636 30.674241 BFGS: 501 14:22:50 -624.070075 30.964311 BFGS: 502 14:22:50 -624.727467 31.173051 BFGS: 503 14:22:50 -625.429627 31.296863 BFGS: 504 14:22:50 -626.183678 31.309047 BFGS: 505 14:22:50 -626.971316 31.185072 BFGS: 506 14:22:50 -627.782510 30.854688 BFGS: 507 14:22:50 -628.546307 30.167949 BFGS: 508 14:22:50 -628.918554 28.871837 BFGS: 509 14:22:50 -629.007691 28.396026 BFGS: 510 14:22:50 -629.125968 27.842174 BFGS: 511 14:22:50 -629.188994 27.320257 BFGS: 512 14:22:50 -629.213971 26.940415 BFGS: 513 14:22:50 -629.230018 26.810644 BFGS: 514 14:22:50 -629.316872 26.383465 BFGS: 515 14:22:50 -629.474248 25.944047 BFGS: 516 14:22:50 -629.764602 25.485879 BFGS: 517 14:22:50 -630.281594 24.967462 BFGS: 518 14:22:50 -631.173120 24.648670 BFGS: 519 14:22:50 -632.801422 24.810463 BFGS: 520 14:22:50 -634.930465 24.973494 BFGS: 521 14:22:50 -637.727278 25.093633 BFGS: 522 14:22:50 -641.423084 25.023712 BFGS: 523 14:22:50 -644.387986 24.726241 BFGS: 524 14:22:51 -646.774639 24.284033 BFGS: 525 14:22:51 -648.911995 23.767550 BFGS: 526 14:22:51 -650.935285 23.206334 BFGS: 527 14:22:51 -652.881623 22.635020 BFGS: 528 14:22:51 -654.773159 22.072869 BFGS: 529 14:22:51 -656.623764 21.529026 BFGS: 530 14:22:51 -658.432071 21.021090 BFGS: 531 14:22:51 -660.222244 20.535281 BFGS: 532 14:22:51 -661.988914 20.067472 BFGS: 533 14:22:51 -663.712674 19.648133 BFGS: 534 14:22:51 -665.430501 19.239953 BFGS: 535 14:22:51 -667.121650 18.847286 BFGS: 536 14:22:51 -668.770659 18.477540 BFGS: 537 14:22:51 -670.393823 18.113856 BFGS: 538 14:22:51 -671.966453 17.762321 BFGS: 539 14:22:51 -673.496771 17.413876 BFGS: 540 14:22:51 -674.974790 17.062741 BFGS: 541 14:22:51 -676.403015 16.723762 BFGS: 542 14:22:51 -677.784042 16.361294 BFGS: 543 14:22:51 -679.105338 16.001191 BFGS: 544 14:22:51 -680.383747 15.620402 BFGS: 545 14:22:52 -681.605039 15.230071 BFGS: 546 14:22:52 -682.788267 14.815027 BFGS: 547 14:22:52 -683.926360 14.380063 BFGS: 548 14:22:52 -685.022693 13.924320 BFGS: 549 14:22:52 -686.079716 13.441345 BFGS: 550 14:22:52 -687.099293 12.923093 BFGS: 551 14:22:52 -688.077650 12.396292 BFGS: 552 14:22:52 -689.019243 11.844695 BFGS: 553 14:22:52 -689.928136 11.253851 BFGS: 554 14:22:52 -690.798737 10.619640 BFGS: 555 14:22:52 -691.625596 9.975277 BFGS: 556 14:22:52 -692.415116 9.282284 BFGS: 557 14:22:52 -693.159712 8.554025 BFGS: 558 14:22:52 -693.855284 7.779925 BFGS: 559 14:22:52 -694.499033 6.962899 BFGS: 560 14:22:52 -695.083256 6.091117 BFGS: 561 14:22:52 -695.603501 5.163966 BFGS: 562 14:22:52 -696.048049 4.155101 BFGS: 563 14:22:52 -696.406687 3.067608 BFGS: 564 14:22:52 -696.660657 1.836422 BFGS: 565 14:22:52 -696.773213 0.425492 BFGS: 566 14:22:52 -696.784280 0.272927 BFGS: 567 14:22:52 -696.798829 0.234234 BFGS: 568 14:22:52 -696.800126 0.205174 BFGS: 569 14:22:52 -696.801035 0.075677 BFGS: 570 14:22:53 -696.801102 0.024257 BFGS: 571 14:22:53 -696.801116 0.002817 BFGS: 572 14:22:53 -696.801117 0.003615 BFGS: 573 14:22:53 -696.801117 0.000142 BFGS: 574 14:22:53 -696.801117 0.000031 BFGS: 575 14:22:53 -696.801117 0.000006 BFGS: 576 14:22:53 -696.801117 0.000001 BFGS: 577 14:22:53 -696.801117 0.000000 BFGS: 578 14:22:53 -696.801117 0.000000 BFGS: 579 14:22:53 -696.801117 0.000000 Minimization converged after 579 steps. Maximum force component: 1.0271515160948797e-08 eV/Angstrom Maximum stress component: 9.395630086488255e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 7.49958152e-01] [6.66666663e-01 3.33333337e-01 7.49958152e-01] [6.66666663e-01 3.33333337e-01 2.50041848e-01] [3.33333330e-01 6.66666670e-01 2.50041848e-01] [7.86008878e-01 3.33333361e-09 1.34305441e-33] [9.99999997e-01 7.86008884e-01 0.00000000e+00] [2.13991116e-01 2.13991122e-01 0.00000000e+00] [2.13991116e-01 3.33333361e-09 5.01463929e-34] [9.99999997e-01 2.13991122e-01 0.00000000e+00] [7.86008878e-01 7.86008884e-01 6.97015621e-34] [8.84763376e-01 7.69526761e-01 5.00000000e-01] [2.30473239e-01 1.15236624e-01 5.00000000e-01] [8.84763376e-01 1.15236624e-01 5.00000000e-01] [1.15236618e-01 2.30473245e-01 5.00000000e-01] [7.69526755e-01 8.84763382e-01 5.00000000e-01] [1.15236618e-01 8.84763382e-01 5.00000000e-01] [3.98198741e-01 3.33333361e-09 7.48647416e-01] [9.99999997e-01 3.98198748e-01 7.48647416e-01] [6.01801252e-01 6.01801259e-01 7.48647416e-01] [6.01801252e-01 3.33333361e-09 7.48647416e-01] [9.99999997e-01 6.01801259e-01 7.48647416e-01] [3.98198741e-01 3.98198748e-01 7.48647416e-01] [9.99999997e-01 3.98198748e-01 2.51352584e-01] [3.98198741e-01 3.33333361e-09 2.51352584e-01] [6.01801252e-01 6.01801259e-01 2.51352584e-01] [9.99999997e-01 6.01801259e-01 2.51352584e-01] [6.01801252e-01 3.33333361e-09 2.51352584e-01] [3.98198741e-01 3.98198748e-01 2.51352584e-01] [7.84218362e-01 5.68436735e-01 7.53643321e-01] [4.31563265e-01 2.15781638e-01 7.53643321e-01] [7.84218362e-01 2.15781638e-01 7.53643321e-01] [2.15781631e-01 4.31563272e-01 7.53643321e-01] [5.68436728e-01 7.84218369e-01 7.53643321e-01] [2.15781631e-01 7.84218369e-01 7.53643321e-01] [5.68436728e-01 7.84218369e-01 2.46356679e-01] [2.15781631e-01 4.31563272e-01 2.46356679e-01] [2.15781631e-01 7.84218369e-01 2.46356679e-01] [4.31563265e-01 2.15781638e-01 2.46356679e-01] [7.84218362e-01 5.68436735e-01 2.46356679e-01] [7.84218362e-01 2.15781638e-01 2.46356679e-01]] cellpar = Cell([[10.364105853817167, -4.371368874623288e-17, 2.473814309459641e-38], [-5.182052926908583, 8.975578956916655, 9.423543940998769e-36], [-4.761642208746932e-35, -5.781157365398445e-35, 4.184452129901326]]) forces = [[-1.36263965e-29 4.72032223e-30 -1.02715152e-08] [-5.45055862e-30 1.88812889e-29 -1.02715152e-08] [-2.99780724e-29 1.41609667e-29 1.02715152e-08] [-1.09011172e-29 1.88812889e-29 1.02715152e-08] [ 1.98867482e-09 -8.36894429e-27 4.74677922e-48] [-9.94337411e-10 1.72224292e-09 1.80819888e-45] [-9.94337411e-10 -1.72224292e-09 -1.81294566e-45] [-1.98867482e-09 8.39254590e-27 -4.74677922e-48] [ 9.94337411e-10 -1.72224292e-09 -1.80819888e-45] [ 9.94337411e-10 1.72224292e-09 1.81294566e-45] [ 4.76640393e-26 1.17953377e-09 1.24002898e-45] [-1.02150621e-09 -5.89766884e-10 -6.22452730e-46] [ 1.02150621e-09 -5.89766884e-10 -6.17576252e-46] [-4.76640393e-26 -1.17953377e-09 -1.24002898e-45] [ 1.02150621e-09 5.89766884e-10 6.22452730e-46] [-1.02150621e-09 5.89766884e-10 -1.10031690e-30] [-9.72040906e-11 3.78714932e-28 3.73452667e-10] [ 4.86020453e-11 -8.41812118e-11 3.73452667e-10] [ 4.86020453e-11 8.41812118e-11 3.73452667e-10] [ 9.72040906e-11 -4.85512223e-28 3.73452667e-10] [-4.86020453e-11 8.41812118e-11 3.73452667e-10] [-4.86020453e-11 -8.41812118e-11 3.73452667e-10] [ 4.86020453e-11 -8.41812118e-11 -3.73452667e-10] [-9.72040906e-11 4.89642505e-28 -3.73452667e-10] [ 4.86020453e-11 8.41812118e-11 -3.73452667e-10] [-4.86020453e-11 8.41812118e-11 -3.73452667e-10] [ 9.72040906e-11 -5.98799956e-28 -3.73452667e-10] [-4.86020453e-11 -8.41812118e-11 -3.73452667e-10] [-1.20346993e-25 5.26687451e-10 9.60021855e-10] [-4.56124713e-10 -2.63343726e-10 9.60021855e-10] [ 4.56124713e-10 -2.63343726e-10 9.60021855e-10] [ 1.69494162e-26 -5.26687451e-10 9.60021855e-10] [ 4.56124713e-10 2.63343726e-10 9.60021855e-10] [-4.56124713e-10 2.63343726e-10 9.60021855e-10] [ 4.56124713e-10 2.63343726e-10 -9.60021855e-10] [ 5.33705285e-26 -5.26687451e-10 -9.60021855e-10] [-4.56124713e-10 2.63343726e-10 -9.60021855e-10] [-4.56124713e-10 -2.63343726e-10 -9.60021855e-10] [-1.20346993e-25 5.26687451e-10 -9.60021855e-10] [ 4.56124713e-10 -2.63343726e-10 -9.60021855e-10]] stress = [-3.49619574e-11 -3.49619574e-11 -9.39563009e-11 -2.10038718e-32 -1.21265910e-32 1.78356457e-26] energy per atom = -17.420027919144083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0