element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 12:58:20 -456.202883 2.394148 BFGS: 1 12:58:20 -457.031701 2.392115 BFGS: 2 12:58:20 -457.967869 2.380267 BFGS: 3 12:58:20 -458.856385 2.363570 BFGS: 4 12:58:20 -459.572656 2.364646 BFGS: 5 12:58:20 -459.872803 2.335078 BFGS: 6 12:58:20 -460.327889 2.320710 BFGS: 7 12:58:20 -460.809198 2.305138 BFGS: 8 12:58:20 -461.405691 2.308681 BFGS: 9 12:58:20 -461.799648 2.292168 BFGS: 10 12:58:20 -462.176415 2.275258 BFGS: 11 12:58:20 -462.538590 2.258053 BFGS: 12 12:58:21 -462.888229 2.240640 BFGS: 13 12:58:21 -463.226979 2.223095 BFGS: 14 12:58:21 -463.556191 2.205479 BFGS: 15 12:58:21 -463.876995 2.187843 BFGS: 16 12:58:21 -464.190349 2.170229 BFGS: 17 12:58:21 -464.497074 2.152669 BFGS: 18 12:58:21 -464.797883 2.135190 BFGS: 19 12:58:21 -465.093396 2.117811 BFGS: 20 12:58:21 -465.384157 2.100547 BFGS: 21 12:58:21 -465.841255 2.088013 BFGS: 22 12:58:21 -466.125215 2.071081 BFGS: 23 12:58:21 -466.405579 2.054311 BFGS: 24 12:58:21 -466.682713 2.037691 BFGS: 25 12:58:21 -466.956933 2.021214 BFGS: 26 12:58:22 -467.228513 2.004874 BFGS: 27 12:58:22 -467.497695 1.988665 BFGS: 28 12:58:22 -467.764692 1.972581 BFGS: 29 12:58:22 -468.029689 1.958442 BFGS: 30 12:58:22 -468.292853 1.944610 BFGS: 31 12:58:22 -468.720457 1.940414 BFGS: 32 12:58:23 -469.235363 1.953276 BFGS: 33 12:58:23 -469.497810 1.937979 BFGS: 34 12:58:23 -469.758761 1.922824 BFGS: 35 12:58:23 -470.275113 1.918071 BFGS: 36 12:58:23 -470.809000 1.914883 BFGS: 37 12:58:23 -471.066127 1.900408 BFGS: 38 12:58:24 -471.322298 1.885902 BFGS: 39 12:58:24 -471.577577 1.871386 BFGS: 40 12:58:24 -471.832002 1.856875 BFGS: 41 12:58:24 -472.085598 1.842380 BFGS: 42 12:58:24 -472.478138 1.830088 BFGS: 43 12:58:24 -472.731446 1.815557 BFGS: 44 12:58:25 -472.983844 1.801070 BFGS: 45 12:58:25 -473.235357 1.786623 BFGS: 46 12:58:25 -473.486001 1.772209 BFGS: 47 12:58:25 -473.735786 1.757826 BFGS: 48 12:58:26 -474.240618 1.771200 BFGS: 49 12:58:26 -474.490089 1.756815 BFGS: 50 12:58:26 -475.101458 1.744218 BFGS: 51 12:58:27 -475.351296 1.730022 BFGS: 52 12:58:27 -475.880659 1.745998 BFGS: 53 12:58:27 -476.129973 1.731693 BFGS: 54 12:58:27 -476.378336 1.717462 BFGS: 55 12:58:27 -476.625778 1.703285 BFGS: 56 12:58:27 -477.136552 1.707409 BFGS: 57 12:58:27 -477.675378 1.694764 BFGS: 58 12:58:28 -477.922198 1.681115 BFGS: 59 12:58:28 -478.168235 1.667380 BFGS: 60 12:58:28 -478.413445 1.653571 BFGS: 61 12:58:28 -478.657735 1.639699 BFGS: 62 12:58:29 -478.901027 1.625772 BFGS: 63 12:58:29 -479.143272 1.611792 BFGS: 64 12:58:29 -479.384425 1.597763 BFGS: 65 12:58:29 -479.624443 1.583687 BFGS: 66 12:58:29 -479.863286 1.569564 BFGS: 67 12:58:30 -480.100915 1.555394 BFGS: 68 12:58:30 -480.337294 1.541178 BFGS: 69 12:58:30 -480.572390 1.526914 BFGS: 70 12:58:30 -480.806167 1.512603 BFGS: 71 12:58:30 -481.038593 1.498242 BFGS: 72 12:58:30 -481.269635 1.483832 BFGS: 73 12:58:31 -481.499262 1.469371 BFGS: 74 12:58:31 -481.727442 1.454857 BFGS: 75 12:58:31 -482.133752 1.447767 BFGS: 76 12:58:31 -482.360462 1.433242 BFGS: 77 12:58:31 -482.585677 1.418677 BFGS: 78 12:58:31 -482.809355 1.404062 BFGS: 79 12:58:31 -483.031456 1.389391 BFGS: 80 12:58:31 -483.251940 1.374661 BFGS: 81 12:58:31 -483.720781 1.358951 BFGS: 82 12:58:32 -483.940168 1.343915 BFGS: 83 12:58:32 -484.157789 1.328831 BFGS: 84 12:58:32 -484.373612 1.313691 BFGS: 85 12:58:32 -484.587606 1.298493 BFGS: 86 12:58:32 -484.799738 1.283232 BFGS: 87 12:58:32 -485.009973 1.267904 BFGS: 88 12:58:33 -485.218281 1.252507 BFGS: 89 12:58:33 -485.424627 1.237038 BFGS: 90 12:58:33 -485.628977 1.221496 BFGS: 91 12:58:33 -486.094448 1.207417 BFGS: 92 12:58:34 -486.296134 1.192036 BFGS: 93 12:58:34 -486.495814 1.176504 BFGS: 94 12:58:34 -486.693443 1.160835 BFGS: 95 12:58:34 -487.179325 1.175072 BFGS: 96 12:58:34 -487.375215 1.159260 BFGS: 97 12:58:34 -487.728261 1.146276 BFGS: 98 12:58:34 -487.920808 1.130457 BFGS: 99 12:58:35 -488.323242 1.119835 BFGS: 100 12:58:35 -488.701931 1.101925 BFGS: 101 12:58:35 -488.892579 1.085797 BFGS: 102 12:58:35 -489.080947 1.069588 BFGS: 103 12:58:35 -489.266963 1.053292 BFGS: 104 12:58:35 -489.450560 1.036903 BFGS: 105 12:58:35 -489.811476 1.026601 BFGS: 106 12:58:36 -490.096006 1.008368 BFGS: 107 12:58:36 -490.274742 0.992366 BFGS: 108 12:58:36 -490.450522 0.976081 BFGS: 109 12:58:36 -490.623357 0.959565 BFGS: 110 12:58:37 -490.793244 0.942856 BFGS: 111 12:58:37 -490.960177 0.925977 BFGS: 112 12:58:37 -491.124146 0.908946 BFGS: 113 12:58:37 -491.562550 0.890266 BFGS: 114 12:58:37 -491.723348 0.872964 BFGS: 115 12:58:37 -492.266841 0.870061 BFGS: 116 12:58:38 -492.424605 0.852559 BFGS: 117 12:58:38 -492.579257 0.834902 BFGS: 118 12:58:38 -492.730802 0.817101 BFGS: 119 12:58:38 -493.155116 0.797816 BFGS: 120 12:58:38 -493.301742 0.780036 BFGS: 121 12:58:38 -493.445066 0.762058 BFGS: 122 12:58:38 -493.585123 0.743899 BFGS: 123 12:58:38 -493.806204 0.742170 BFGS: 124 12:58:39 -493.942948 0.723673 BFGS: 125 12:58:39 -494.301609 0.723283 BFGS: 126 12:58:39 -494.435422 0.704914 BFGS: 127 12:58:39 -494.717550 0.690020 BFGS: 128 12:58:39 -494.844926 0.671586 BFGS: 129 12:58:39 -494.679554 0.643553 BFGS: 130 12:58:39 -495.041506 0.638697 BFGS: 131 12:58:39 -495.161476 0.620056 BFGS: 132 12:58:39 -495.278033 0.601228 BFGS: 133 12:58:40 -495.391131 0.582233 BFGS: 134 12:58:40 -495.500717 0.563085 BFGS: 135 12:58:40 -495.606731 0.543792 BFGS: 136 12:58:40 -495.709118 0.524358 BFGS: 137 12:58:40 -495.807820 0.504787 BFGS: 138 12:58:40 -495.902784 0.485080 BFGS: 139 12:58:40 -495.993958 0.465237 BFGS: 140 12:58:41 -496.081289 0.445261 BFGS: 141 12:58:41 -496.023703 0.422928 BFGS: 142 12:58:41 -496.360897 0.414266 BFGS: 143 12:58:41 -496.440136 0.394349 BFGS: 144 12:58:41 -496.515239 0.374263 BFGS: 145 12:58:41 -496.586185 0.354014 BFGS: 146 12:58:41 -496.652945 0.337435 BFGS: 147 12:58:41 -496.715485 0.323646 BFGS: 148 12:58:41 -496.773765 0.309476 BFGS: 149 12:58:42 -496.827745 0.294905 BFGS: 150 12:58:42 -496.877381 0.279914 BFGS: 151 12:58:42 -496.922631 0.264477 BFGS: 152 12:58:43 -497.134374 0.247032 BFGS: 153 12:58:43 -497.171797 0.231617 BFGS: 154 12:58:43 -497.101699 0.214052 BFGS: 155 12:58:43 -496.860958 0.200580 BFGS: 156 12:58:43 -496.883904 0.182919 BFGS: 157 12:58:44 -496.902277 0.166114 BFGS: 158 12:58:44 -496.916190 0.160643 BFGS: 159 12:58:44 -496.926021 0.164560 BFGS: 160 12:58:45 -496.932630 0.180069 BFGS: 161 12:58:45 -496.939641 0.183921 BFGS: 162 12:58:45 -497.221290 0.143286 BFGS: 163 12:58:46 -497.233502 0.116690 BFGS: 164 12:58:46 -497.241609 0.090378 BFGS: 165 12:58:46 -497.246079 0.088872 BFGS: 166 12:58:46 -497.247529 0.103468 BFGS: 167 12:58:46 -497.248359 0.107788 BFGS: 168 12:58:46 -497.251472 0.115232 BFGS: 169 12:58:46 -497.254828 0.113265 BFGS: 170 12:58:46 -497.258677 0.100139 BFGS: 171 12:58:46 -497.261665 0.083378 BFGS: 172 12:58:47 -497.264512 0.069716 BFGS: 173 12:58:47 -497.267439 0.056821 BFGS: 174 12:58:47 -497.270076 0.066877 BFGS: 175 12:58:47 -497.271857 0.083750 BFGS: 176 12:58:47 -497.273047 0.085054 BFGS: 177 12:58:47 -497.274054 0.075865 BFGS: 178 12:58:47 -497.274975 0.061652 BFGS: 179 12:58:47 -497.275777 0.049930 BFGS: 180 12:58:47 -497.276547 0.042610 BFGS: 181 12:58:47 -497.277385 0.042392 BFGS: 182 12:58:48 -497.278237 0.043550 BFGS: 183 12:58:48 -497.279000 0.046686 BFGS: 184 12:58:48 -497.279752 0.050288 BFGS: 185 12:58:48 -497.280718 0.053123 BFGS: 186 12:58:48 -497.282019 0.053074 BFGS: 187 12:58:48 -497.421402 0.058774 BFGS: 188 12:58:48 -497.422973 0.062508 BFGS: 189 12:58:48 -497.284682 0.030298 BFGS: 190 12:58:48 -497.285349 0.026029 BFGS: 191 12:58:48 -497.424822 0.030335 BFGS: 192 12:58:48 -497.286401 0.022285 BFGS: 193 12:58:48 -497.425333 0.018353 BFGS: 194 12:58:49 -497.425475 0.019142 BFGS: 195 12:58:49 -497.286724 0.022120 BFGS: 196 12:58:49 -497.286818 0.022223 BFGS: 197 12:58:49 -497.425555 0.021456 BFGS: 198 12:58:49 -497.425701 0.021306 BFGS: 199 12:58:49 -497.286719 0.024578 BFGS: 200 12:58:49 -497.286920 0.022376 BFGS: 201 12:58:49 -497.425480 0.025633 BFGS: 202 12:58:49 -497.425749 0.023235 BFGS: 203 12:58:49 -497.286645 0.026589 BFGS: 204 12:58:49 -497.286968 0.021925 BFGS: 205 12:58:49 -497.425402 0.029200 BFGS: 206 12:58:50 -497.425774 0.024455 BFGS: 207 12:58:50 -497.286541 0.028958 BFGS: 208 12:58:50 -497.286968 0.022105 BFGS: 209 12:58:50 -497.425342 0.031728 BFGS: 210 12:58:50 -497.425796 0.024968 BFGS: 211 12:58:50 -497.286444 0.031232 BFGS: 212 12:58:50 -497.286950 0.022637 BFGS: 213 12:58:50 -497.425297 0.033559 BFGS: 214 12:58:50 -497.425816 0.025141 BFGS: 215 12:58:51 -497.286363 0.033191 BFGS: 216 12:58:51 -497.286930 0.023225 BFGS: 217 12:58:51 -497.425262 0.034954 BFGS: 218 12:58:51 -497.425832 0.025203 BFGS: 219 12:58:51 -497.286297 0.034806 BFGS: 220 12:58:51 -497.286911 0.023748 BFGS: 221 12:58:52 -497.425232 0.036057 BFGS: 222 12:58:52 -497.425843 0.025243 BFGS: 223 12:58:52 -497.286243 0.036115 BFGS: 224 12:58:52 -497.286895 0.024177 BFGS: 225 12:58:52 -497.425207 0.036950 BFGS: 226 12:58:52 -497.425851 0.025287 BFGS: 227 12:58:52 -497.286199 0.037174 BFGS: 228 12:58:52 -497.286882 0.024520 BFGS: 229 12:58:52 -497.425185 0.037681 BFGS: 230 12:58:53 -497.425857 0.025337 BFGS: 231 12:58:53 -497.286163 0.038035 BFGS: 232 12:58:53 -497.286871 0.024792 BFGS: 233 12:58:53 -497.425166 0.038286 BFGS: 234 12:58:53 -497.425861 0.025389 BFGS: 235 12:58:53 -497.286132 0.038738 BFGS: 236 12:58:53 -497.286862 0.025009 BFGS: 237 12:58:53 -497.425149 0.038788 BFGS: 238 12:58:53 -497.425864 0.025441 BFGS: 239 12:58:53 -497.286106 0.039316 BFGS: 240 12:58:53 -497.286855 0.025183 BFGS: 241 12:58:54 -497.425134 0.039208 BFGS: 242 12:58:54 -497.425866 0.025491 BFGS: 243 12:58:54 -497.286083 0.039795 BFGS: 244 12:58:54 -497.286849 0.025325 BFGS: 245 12:58:54 -497.425121 0.039560 BFGS: 246 12:58:54 -497.425867 0.025536 BFGS: 247 12:58:54 -497.286064 0.040194 BFGS: 248 12:58:54 -497.286844 0.025441 BFGS: 249 12:58:54 -497.425109 0.039856 BFGS: 250 12:58:54 -497.425868 0.025576 BFGS: 251 12:58:54 -497.286048 0.040529 BFGS: 252 12:58:55 -497.286840 0.025537 BFGS: 253 12:58:55 -497.425099 0.040106 BFGS: 254 12:58:55 -497.425869 0.025612 BFGS: 255 12:58:55 -497.286033 0.040810 BFGS: 256 12:58:55 -497.286836 0.025617 BFGS: 257 12:58:55 -497.425089 0.040318 BFGS: 258 12:58:55 -497.425870 0.025644 BFGS: 259 12:58:55 -497.286021 0.041048 BFGS: 260 12:58:56 -497.286833 0.025684 BFGS: 261 12:58:56 -497.425081 0.040497 BFGS: 262 12:58:56 -497.425870 0.025672 BFGS: 263 12:58:56 -497.286010 0.041250 BFGS: 264 12:58:56 -497.286831 0.025740 BFGS: 265 12:58:57 -497.425074 0.040651 BFGS: 266 12:58:57 -497.425870 0.025696 BFGS: 267 12:58:57 -497.286000 0.041422 BFGS: 268 12:58:57 -497.286829 0.025788 BFGS: 269 12:58:58 -497.425067 0.040782 BFGS: 270 12:58:58 -497.425870 0.025717 BFGS: 271 12:58:58 -497.285991 0.041569 BFGS: 272 12:58:58 -497.286827 0.025829 BFGS: 273 12:58:59 -497.425062 0.040894 BFGS: 274 12:58:59 -497.425871 0.025735 BFGS: 275 12:58:59 -497.285984 0.041696 BFGS: 276 12:58:59 -497.286825 0.025864 BFGS: 277 12:58:59 -497.425057 0.040990 BFGS: 278 12:58:59 -497.425871 0.025751 BFGS: 279 12:58:59 -497.285977 0.041805 BFGS: 280 12:58:59 -497.286824 0.025894 BFGS: 281 12:59:00 -497.425052 0.041072 BFGS: 282 12:59:00 -497.425871 0.025764 BFGS: 283 12:59:00 -497.285971 0.041899 BFGS: 284 12:59:00 -497.286823 0.025920 BFGS: 285 12:59:01 -497.425048 0.041144 BFGS: 286 12:59:01 -497.425871 0.025776 BFGS: 287 12:59:02 -497.285966 0.041980 BFGS: 288 12:59:02 -497.286822 0.025943 BFGS: 289 12:59:02 -497.425045 0.041205 BFGS: 290 12:59:02 -497.425872 0.025786 BFGS: 291 12:59:03 -497.285961 0.042050 BFGS: 292 12:59:03 -497.286821 0.025963 BFGS: 293 12:59:03 -497.425042 0.041258 BFGS: 294 12:59:03 -497.425872 0.025795 BFGS: 295 12:59:03 -497.285957 0.042112 BFGS: 296 12:59:03 -497.286820 0.025980 BFGS: 297 12:59:04 -497.425039 0.041304 BFGS: 298 12:59:04 -497.425872 0.025802 BFGS: 299 12:59:04 -497.285954 0.042165 BFGS: 300 12:59:04 -497.286819 0.025995 BFGS: 301 12:59:04 -497.425036 0.041344 BFGS: 302 12:59:04 -497.425872 0.025809 BFGS: 303 12:59:04 -497.285950 0.042212 BFGS: 304 12:59:04 -497.286819 0.026009 BFGS: 305 12:59:04 -497.425034 0.041379 BFGS: 306 12:59:04 -497.425873 0.025814 BFGS: 307 12:59:04 -497.285947 0.042253 BFGS: 308 12:59:05 -497.286818 0.026020 BFGS: 309 12:59:05 -497.425032 0.041408 BFGS: 310 12:59:05 -497.425873 0.025819 BFGS: 311 12:59:05 -497.285945 0.042288 BFGS: 312 12:59:05 -497.286818 0.026031 BFGS: 313 12:59:05 -497.425031 0.041435 BFGS: 314 12:59:05 -497.425873 0.025823 BFGS: 315 12:59:05 -497.285942 0.042320 BFGS: 316 12:59:05 -497.286817 0.026040 BFGS: 317 12:59:05 -497.425029 0.041457 BFGS: 318 12:59:06 -497.425874 0.025826 BFGS: 319 12:59:06 -497.285940 0.042348 BFGS: 320 12:59:06 -497.286817 0.026049 BFGS: 321 12:59:06 -497.425028 0.041477 BFGS: 322 12:59:06 -497.425874 0.025829 BFGS: 323 12:59:06 -497.285938 0.042372 BFGS: 324 12:59:06 -497.286817 0.026056 BFGS: 325 12:59:06 -497.425027 0.041494 BFGS: 326 12:59:06 -497.425874 0.025831 BFGS: 327 12:59:06 -497.285937 0.042394 BFGS: 328 12:59:06 -497.286816 0.026063 BFGS: 329 12:59:07 -497.425026 0.041509 BFGS: 330 12:59:07 -497.425875 0.025833 BFGS: 331 12:59:07 -497.285935 0.042413 BFGS: 332 12:59:07 -497.286816 0.026069 BFGS: 333 12:59:07 -497.425025 0.041522 BFGS: 334 12:59:07 -497.425875 0.025834 BFGS: 335 12:59:07 -497.285934 0.042430 BFGS: 336 12:59:07 -497.286816 0.026075 BFGS: 337 12:59:07 -497.425025 0.041533 BFGS: 338 12:59:07 -497.425876 0.025835 BFGS: 339 12:59:07 -497.285933 0.042445 BFGS: 340 12:59:08 -497.286816 0.026080 BFGS: 341 12:59:08 -497.425024 0.041543 BFGS: 342 12:59:08 -497.425876 0.025836 BFGS: 343 12:59:08 -497.285931 0.042459 BFGS: 344 12:59:08 -497.286816 0.026085 BFGS: 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-497.285887 0.042428 BFGS: 9926 13:28:47 -497.286829 0.025384 BFGS: 9927 13:28:47 -497.425033 0.041624 BFGS: 9928 13:28:47 -497.287151 0.015789 BFGS: 9929 13:28:47 -497.425703 0.030417 BFGS: 9930 13:28:47 -497.425838 0.027617 BFGS: 9931 13:28:48 -497.285887 0.042428 BFGS: 9932 13:28:48 -497.286829 0.025384 BFGS: 9933 13:28:48 -497.425033 0.041624 BFGS: 9934 13:28:48 -497.287151 0.015789 BFGS: 9935 13:28:48 -497.425703 0.030417 BFGS: 9936 13:28:48 -497.425838 0.027617 BFGS: 9937 13:28:49 -497.285887 0.042428 BFGS: 9938 13:28:49 -497.286829 0.025384 BFGS: 9939 13:28:49 -497.425033 0.041624 BFGS: 9940 13:28:49 -497.287151 0.015789 BFGS: 9941 13:28:49 -497.425703 0.030417 BFGS: 9942 13:28:49 -497.425838 0.027617 BFGS: 9943 13:28:50 -497.285887 0.042428 BFGS: 9944 13:28:50 -497.286829 0.025384 BFGS: 9945 13:28:50 -497.425033 0.041624 BFGS: 9946 13:28:50 -497.287151 0.015789 BFGS: 9947 13:28:50 -497.425703 0.030417 BFGS: 9948 13:28:50 -497.425838 0.027617 BFGS: 9949 13:28:51 -497.285887 0.042428 BFGS: 9950 13:28:51 -497.286829 0.025384 BFGS: 9951 13:28:51 -497.425033 0.041624 BFGS: 9952 13:28:51 -497.287151 0.015789 BFGS: 9953 13:28:51 -497.425703 0.030417 BFGS: 9954 13:28:51 -497.425838 0.027617 BFGS: 9955 13:28:52 -497.285887 0.042428 BFGS: 9956 13:28:52 -497.286829 0.025384 BFGS: 9957 13:28:52 -497.425033 0.041624 BFGS: 9958 13:28:52 -497.287151 0.015789 BFGS: 9959 13:28:52 -497.425703 0.030417 BFGS: 9960 13:28:52 -497.425838 0.027617 BFGS: 9961 13:28:53 -497.285887 0.042428 BFGS: 9962 13:28:53 -497.286829 0.025384 BFGS: 9963 13:28:53 -497.425033 0.041624 BFGS: 9964 13:28:53 -497.287151 0.015789 BFGS: 9965 13:28:53 -497.425703 0.030417 BFGS: 9966 13:28:53 -497.425838 0.027617 BFGS: 9967 13:28:54 -497.285887 0.042428 BFGS: 9968 13:28:54 -497.286829 0.025384 BFGS: 9969 13:28:54 -497.425033 0.041624 BFGS: 9970 13:28:54 -497.287151 0.015789 BFGS: 9971 13:28:54 -497.425703 0.030417 BFGS: 9972 13:28:54 -497.425838 0.027617 BFGS: 9973 13:28:55 -497.285887 0.042428 BFGS: 9974 13:28:55 -497.286829 0.025384 BFGS: 9975 13:28:55 -497.425033 0.041624 BFGS: 9976 13:28:55 -497.287151 0.015789 BFGS: 9977 13:28:55 -497.425703 0.030417 BFGS: 9978 13:28:55 -497.425838 0.027617 BFGS: 9979 13:28:56 -497.285887 0.042428 BFGS: 9980 13:28:56 -497.286829 0.025384 BFGS: 9981 13:28:56 -497.425033 0.041624 BFGS: 9982 13:28:56 -497.287151 0.015789 BFGS: 9983 13:28:56 -497.425703 0.030417 BFGS: 9984 13:28:57 -497.425838 0.027617 BFGS: 9985 13:28:57 -497.285887 0.042428 BFGS: 9986 13:28:57 -497.286829 0.025384 BFGS: 9987 13:28:57 -497.425033 0.041624 BFGS: 9988 13:28:57 -497.287151 0.015789 BFGS: 9989 13:28:58 -497.425703 0.030417 BFGS: 9990 13:28:58 -497.425838 0.027617 BFGS: 9991 13:28:58 -497.285887 0.042428 BFGS: 9992 13:28:58 -497.286829 0.025384 BFGS: 9993 13:28:58 -497.425033 0.041624 BFGS: 9994 13:28:59 -497.287151 0.015789 BFGS: 9995 13:28:59 -497.425703 0.030417 BFGS: 9996 13:28:59 -497.425838 0.027617 BFGS: 9997 13:28:59 -497.285887 0.042428 BFGS: 9998 13:28:59 -497.286829 0.025384 BFGS: 9999 13:29:00 -497.425033 0.041624 BFGS: 10000 13:29:00 -497.287151 0.015789 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.016666057736037136 eV/Angstrom Maximum stress component: 0.0003001690090897907 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.48157760e-01 2.50000000e-01] [0.00000000e+00 8.51842240e-01 7.50000000e-01] [5.00000000e-01 6.48157760e-01 2.50000000e-01] [5.00000000e-01 3.51842240e-01 7.50000000e-01] [3.98424120e-01 1.38122874e-16 0.00000000e+00] [6.01575880e-01 1.38122874e-16 5.00000000e-01] [8.98424120e-01 5.00000000e-01 0.00000000e+00] [1.01575880e-01 5.00000000e-01 5.00000000e-01] [6.01575880e-01 1.38122874e-16 1.31047481e-32] [3.98424120e-01 1.38122874e-16 5.00000000e-01] [1.01575880e-01 5.00000000e-01 1.31184124e-32] [8.98424120e-01 5.00000000e-01 5.00000000e-01] [1.50314044e-36 7.53766524e-01 5.60969756e-01] [1.87203789e-37 2.46233476e-01 6.09697561e-02] [0.00000000e+00 7.53766524e-01 9.39030244e-01] [3.07999154e-33 2.46233476e-01 4.39030244e-01] [5.00000000e-01 2.53766524e-01 5.60969756e-01] [5.00000000e-01 7.46233476e-01 6.09697561e-02] [5.00000000e-01 2.53766524e-01 9.39030244e-01] [5.00000000e-01 7.46233476e-01 4.39030244e-01] [0.00000000e+00 5.85220898e-01 6.29045880e-01] [0.00000000e+00 4.14779102e-01 1.29045880e-01] [0.00000000e+00 5.85220898e-01 8.70954120e-01] [3.08147043e-33 4.14779102e-01 3.70954120e-01] [5.00000000e-01 8.52208976e-02 6.29045880e-01] [5.00000000e-01 9.14779102e-01 1.29045880e-01] [5.00000000e-01 8.52208976e-02 8.70954120e-01] [5.00000000e-01 9.14779102e-01 3.70954120e-01] [1.16534676e-01 4.61043738e-02 2.50000000e-01] [8.83465324e-01 9.53895626e-01 7.50000000e-01] [8.83465324e-01 4.61043738e-02 2.50000000e-01] [1.16534676e-01 9.53895626e-01 7.50000000e-01] [6.16534676e-01 5.46104374e-01 2.50000000e-01] [3.83465324e-01 4.53895626e-01 7.50000000e-01] [3.83465324e-01 5.46104374e-01 2.50000000e-01] [6.16534676e-01 4.53895626e-01 7.50000000e-01] [4.27974633e-01 3.73174547e-01 2.50000000e-01] [5.72025367e-01 6.26825453e-01 7.50000000e-01] [5.72025367e-01 3.73174547e-01 2.50000000e-01] [4.27974633e-01 6.26825453e-01 7.50000000e-01] [9.27974633e-01 8.73174547e-01 2.50000000e-01] [7.20253666e-02 1.26825453e-01 7.50000000e-01] [7.20253666e-02 8.73174547e-01 2.50000000e-01] [9.27974633e-01 1.26825453e-01 7.50000000e-01] [6.19317845e-01 2.89947845e-01 4.40569186e-01] [3.80682155e-01 7.10052155e-01 9.40569186e-01] [3.80682155e-01 2.89947845e-01 5.94308136e-02] [6.19317845e-01 7.10052155e-01 5.59430814e-01] [1.19317845e-01 7.89947845e-01 4.40569186e-01] [8.80682155e-01 2.10052155e-01 9.40569186e-01] [8.80682155e-01 7.89947845e-01 5.94308136e-02] [1.19317845e-01 2.10052155e-01 5.59430814e-01] [3.80682155e-01 7.10052155e-01 5.59430814e-01] [6.19317845e-01 2.89947845e-01 5.94308136e-02] [6.19317845e-01 7.10052155e-01 9.40569186e-01] [3.80682155e-01 2.89947845e-01 4.40569186e-01] [8.80682155e-01 2.10052155e-01 5.59430814e-01] [1.19317845e-01 7.89947845e-01 5.94308136e-02] [1.19317845e-01 2.10052155e-01 9.40569186e-01] [8.80682155e-01 7.89947845e-01 4.40569186e-01] [6.77724005e-01 1.25312002e-01 3.74796229e-01] [3.22275995e-01 8.74687998e-01 8.74796229e-01] [3.22275995e-01 1.25312002e-01 1.25203771e-01] [6.77724005e-01 8.74687998e-01 6.25203771e-01] [1.77724005e-01 6.25312002e-01 3.74796229e-01] [8.22275995e-01 3.74687998e-01 8.74796229e-01] [8.22275995e-01 6.25312002e-01 1.25203771e-01] [1.77724005e-01 3.74687998e-01 6.25203771e-01] [3.22275995e-01 8.74687998e-01 6.25203771e-01] [6.77724005e-01 1.25312002e-01 1.25203771e-01] [6.77724005e-01 8.74687998e-01 8.74796229e-01] [3.22275995e-01 1.25312002e-01 3.74796229e-01] [8.22275995e-01 3.74687998e-01 6.25203771e-01] [1.77724005e-01 6.25312002e-01 1.25203771e-01] [1.77724005e-01 3.74687998e-01 8.74796229e-01] [8.22275995e-01 6.25312002e-01 3.74796229e-01] [8.08790393e-01 8.13231433e-02 4.40707962e-01] [1.91209607e-01 9.18676857e-01 9.40707962e-01] [1.91209607e-01 8.13231433e-02 5.92920379e-02] [8.08790393e-01 9.18676857e-01 5.59292038e-01] [3.08790393e-01 5.81323143e-01 4.40707962e-01] [6.91209607e-01 4.18676857e-01 9.40707962e-01] [6.91209607e-01 5.81323143e-01 5.92920379e-02] [3.08790393e-01 4.18676857e-01 5.59292038e-01] [1.91209607e-01 9.18676857e-01 5.59292038e-01] [8.08790393e-01 8.13231433e-02 5.92920379e-02] [8.08790393e-01 9.18676857e-01 9.40707962e-01] [1.91209607e-01 8.13231433e-02 4.40707962e-01] [6.91209607e-01 4.18676857e-01 5.59292038e-01] [3.08790393e-01 5.81323143e-01 5.92920379e-02] [3.08790393e-01 4.18676857e-01 9.40707962e-01] [6.91209607e-01 5.81323143e-01 4.40707962e-01]] cellpar = Cell([[15.303269162347458, 2.8051710494140704e-36, 0.0], [-7.763784731167228e-36, 11.862724598428885, 0.0], [0.0, 0.0, 9.20757322771801]]) forces = [[-1.02998888e-39 1.57377810e-03 0.00000000e+00] [ 1.02998888e-39 -1.57377810e-03 -1.81587364e-30] [-1.02998888e-39 1.57377810e-03 0.00000000e+00] [ 1.02998888e-39 -1.57377810e-03 -1.81587364e-30] [-1.34961271e-05 -2.47391224e-42 0.00000000e+00] [ 1.34961271e-05 2.47391224e-42 -3.40476307e-31] [-1.34961271e-05 -2.47391224e-42 0.00000000e+00] [ 1.34961271e-05 -1.46219370e-31 0.00000000e+00] [ 1.34961271e-05 2.47391224e-42 -7.94444717e-31] [-1.34961271e-05 -2.47391224e-42 0.00000000e+00] [ 1.34961271e-05 -1.46219370e-31 0.00000000e+00] [-1.34961271e-05 -2.47391224e-42 0.00000000e+00] [ 3.79792900e-40 -5.80306993e-04 1.75182801e-03] [-3.79792900e-40 5.80306993e-04 1.75182801e-03] [ 3.79792900e-40 -5.80306993e-04 -1.75182801e-03] [-3.79792900e-40 5.80306993e-04 -1.75182801e-03] [ 3.79792900e-40 -5.80306993e-04 1.75182801e-03] [-3.79792900e-40 5.80306993e-04 1.75182801e-03] [ 3.79792900e-40 -5.80306993e-04 -1.75182801e-03] [-3.79792900e-40 5.80306993e-04 -1.75182801e-03] [ 1.12991712e-40 -1.72646410e-04 1.34518044e-04] [-1.12991712e-40 1.72646410e-04 1.34518044e-04] [ 1.12991712e-40 -1.72646410e-04 -1.34518044e-04] [-1.12991712e-40 1.72646410e-04 -1.34518044e-04] [ 1.12991712e-40 -1.72646410e-04 1.34518044e-04] [-1.12991712e-40 1.72646410e-04 1.34518044e-04] [ 1.12991712e-40 -1.72646410e-04 -1.34518044e-04] [-1.12991712e-40 1.72646410e-04 -1.34518044e-04] [ 9.96318550e-04 2.71080528e-03 -7.26349455e-30] [-9.96318550e-04 -2.71080528e-03 1.08952418e-29] [-9.96318550e-04 2.71080528e-03 7.26349455e-30] [ 9.96318550e-04 -2.71080528e-03 -1.08952418e-29] [ 9.96318550e-04 2.71080528e-03 0.00000000e+00] [-9.96318550e-04 -2.71080528e-03 -1.81587364e-30] [-9.96318550e-04 2.71080528e-03 0.00000000e+00] [ 9.96318550e-04 -2.71080528e-03 1.81587364e-30] [-3.95799472e-03 -1.66660577e-02 0.00000000e+00] [ 3.95799472e-03 1.66660577e-02 9.07936819e-31] [ 3.95799472e-03 -1.66660577e-02 0.00000000e+00] [-3.95799472e-03 1.66660577e-02 0.00000000e+00] [-3.95799472e-03 -1.66660577e-02 0.00000000e+00] [ 3.95799472e-03 1.66660577e-02 -9.07936819e-31] [ 3.95799472e-03 -1.66660577e-02 0.00000000e+00] [-3.95799472e-03 1.66660577e-02 -1.81587364e-30] [ 1.63009487e-03 -8.54359284e-04 2.11200206e-03] [-1.63009487e-03 8.54359284e-04 2.11200206e-03] [-1.63009487e-03 -8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 -8.54359284e-04 2.11200206e-03] [-1.63009487e-03 8.54359284e-04 2.11200206e-03] [-1.63009487e-03 -8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 8.54359284e-04 -2.11200206e-03] [-1.63009487e-03 8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 -8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 8.54359284e-04 2.11200206e-03] [-1.63009487e-03 -8.54359284e-04 2.11200206e-03] [-1.63009487e-03 8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 -8.54359284e-04 -2.11200206e-03] [ 1.63009487e-03 8.54359284e-04 2.11200206e-03] [-1.63009487e-03 -8.54359284e-04 2.11200206e-03] [ 8.89533466e-05 -2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 -2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 -2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 -2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 2.41915716e-04 1.37211923e-04] [-8.89533466e-05 2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 -2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 -2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 -2.41915716e-04 1.37211923e-04] [ 8.89533466e-05 2.41915716e-04 -1.37211923e-04] [-8.89533466e-05 -2.41915716e-04 -1.37211923e-04] [ 9.78750104e-04 -8.77882382e-04 5.04046183e-04] [-9.78750104e-04 8.77882382e-04 5.04046183e-04] [-9.78750104e-04 -8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 -8.77882382e-04 5.04046183e-04] [-9.78750104e-04 8.77882382e-04 5.04046183e-04] [-9.78750104e-04 -8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 8.77882382e-04 -5.04046183e-04] [-9.78750104e-04 8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 -8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 8.77882382e-04 5.04046183e-04] [-9.78750104e-04 -8.77882382e-04 5.04046183e-04] [-9.78750104e-04 8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 -8.77882382e-04 -5.04046183e-04] [ 9.78750104e-04 8.77882382e-04 5.04046183e-04] [-9.78750104e-04 -8.77882382e-04 5.04046183e-04]] stress = [-4.21636242e-05 -1.75632450e-04 -3.00169009e-04 0.00000000e+00 0.00000000e+00 2.17271009e-33] energy per atom = -5.405295123824149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0