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 10:52:48 -293.669589 9.241489 BFGS: 1 10:52:48 -295.234184 9.211160 BFGS: 2 10:52:48 -296.763114 9.199145 BFGS: 3 10:52:48 -298.260925 9.183895 BFGS: 4 10:52:49 -299.732878 9.166190 BFGS: 5 10:52:49 -301.182657 9.146460 BFGS: 6 10:52:49 -302.613034 9.124952 BFGS: 7 10:52:49 -304.026197 9.101819 BFGS: 8 10:52:50 -305.423913 9.077155 BFGS: 9 10:52:50 -306.807627 9.051018 BFGS: 10 10:52:50 -308.178527 9.023441 BFGS: 11 10:52:51 -309.537584 8.994440 BFGS: 12 10:52:51 -310.885591 8.964025 BFGS: 13 10:52:51 -312.223196 8.932198 BFGS: 14 10:52:51 -313.550921 8.898965 BFGS: 15 10:52:52 -314.869193 8.864336 BFGS: 16 10:52:52 -316.178375 8.828327 BFGS: 17 10:52:52 -317.478881 8.790881 BFGS: 18 10:52:52 -318.770832 8.752184 BFGS: 19 10:52:53 -320.054402 8.712201 BFGS: 20 10:52:53 -321.329761 8.670959 BFGS: 21 10:52:53 -322.597056 8.628493 BFGS: 22 10:52:54 -323.856700 8.590242 BFGS: 23 10:52:54 -325.108633 8.548466 BFGS: 24 10:52:54 -326.352571 8.502430 BFGS: 25 10:52:54 -327.589009 8.455364 BFGS: 26 10:52:55 -328.817993 8.407155 BFGS: 27 10:52:55 -330.039595 8.357788 BFGS: 28 10:52:55 -331.253875 8.307232 BFGS: 29 10:52:55 -332.460886 8.255450 BFGS: 30 10:52:56 -333.660664 8.202398 BFGS: 31 10:52:56 -334.853228 8.152539 BFGS: 32 10:52:56 -336.038792 8.096733 BFGS: 33 10:52:57 -337.217218 8.042414 BFGS: 34 10:52:57 -338.388202 7.983792 BFGS: 35 10:52:57 -339.551752 7.923497 BFGS: 36 10:52:57 -340.707764 7.861509 BFGS: 37 10:52:58 -341.856065 7.797737 BFGS: 38 10:52:58 -342.996434 7.732069 BFGS: 39 10:52:58 -344.128612 7.664389 BFGS: 40 10:52:59 -345.252292 7.594571 BFGS: 41 10:52:59 -346.367235 7.523633 BFGS: 42 10:52:59 -347.472938 7.449360 BFGS: 43 10:53:00 -348.569375 7.379437 BFGS: 44 10:53:00 -349.655506 7.310577 BFGS: 45 10:53:00 -350.731110 7.228944 BFGS: 46 10:53:01 -351.796652 7.144757 BFGS: 47 10:53:01 -352.852099 7.062326 BFGS: 48 10:53:02 -353.894697 6.970382 BFGS: 49 10:53:02 -354.924187 6.874704 BFGS: 50 10:53:02 -355.940226 6.776808 BFGS: 51 10:53:03 -356.942821 6.679122 BFGS: 52 10:53:03 -357.930227 6.572475 BFGS: 53 10:53:03 -358.902759 6.460404 BFGS: 54 10:53:04 -359.858384 6.343080 BFGS: 55 10:53:04 -360.796387 6.220939 BFGS: 56 10:53:04 -361.715885 6.093585 BFGS: 57 10:53:05 -362.616226 5.960883 BFGS: 58 10:53:05 -363.496987 5.822323 BFGS: 59 10:53:05 -364.356588 5.677965 BFGS: 60 10:53:06 -365.194059 5.527373 BFGS: 61 10:53:06 -366.008488 5.370374 BFGS: 62 10:53:06 -366.798908 5.206697 BFGS: 63 10:53:07 -367.564355 5.036091 BFGS: 64 10:53:07 -368.303839 4.858308 BFGS: 65 10:53:07 -369.016354 4.673070 BFGS: 66 10:53:08 -369.700877 4.480134 BFGS: 67 10:53:08 -370.356360 4.279195 BFGS: 68 10:53:08 -370.981876 4.071279 BFGS: 69 10:53:09 -371.576185 3.853841 BFGS: 70 10:53:09 -372.138152 3.626937 BFGS: 71 10:53:09 -372.666669 3.405238 BFGS: 72 10:53:10 -373.160459 3.203702 BFGS: 73 10:53:10 -373.615180 2.987207 BFGS: 74 10:53:10 -374.028878 2.779849 BFGS: 75 10:53:11 -374.399503 2.540816 BFGS: 76 10:53:11 -374.731010 2.348578 BFGS: 77 10:53:11 -375.017890 2.052442 BFGS: 78 10:53:12 -375.266433 1.865640 BFGS: 79 10:53:12 -375.470798 1.588849 BFGS: 80 10:53:12 -375.634792 1.357595 BFGS: 81 10:53:13 -375.758110 1.101237 BFGS: 82 10:53:13 -375.844604 0.873025 BFGS: 83 10:53:13 -375.895623 0.605405 BFGS: 84 10:53:14 -375.915869 0.396257 BFGS: 85 10:53:14 -375.921323 0.255211 BFGS: 86 10:53:14 -375.927638 0.270152 BFGS: 87 10:53:15 -375.955324 0.266691 BFGS: 88 10:53:15 -375.966427 0.320674 BFGS: 89 10:53:15 -375.980119 0.364351 BFGS: 90 10:53:16 -375.996256 0.396997 BFGS: 91 10:53:16 -376.013824 0.430082 BFGS: 92 10:53:16 -376.030968 0.463157 BFGS: 93 10:53:17 -376.047379 0.495103 BFGS: 94 10:53:17 -376.062865 0.531922 BFGS: 95 10:53:17 -376.076657 0.582848 BFGS: 96 10:53:18 -376.097098 0.626745 BFGS: 97 10:53:18 -376.117355 0.676970 BFGS: 98 10:53:18 -376.161602 0.716396 BFGS: 99 10:53:19 -376.228639 0.685540 BFGS: 100 10:53:19 -376.292916 0.728707 BFGS: 101 10:53:19 -376.372096 0.716568 BFGS: 102 10:53:20 -376.462152 0.990534 BFGS: 103 10:53:20 -376.553098 0.909501 BFGS: 104 10:53:20 -376.643759 0.945340 BFGS: 105 10:53:21 -376.736374 0.970376 BFGS: 106 10:53:21 -376.825884 0.894849 BFGS: 107 10:53:21 -376.921721 0.944599 BFGS: 108 10:53:22 -377.021106 1.000080 BFGS: 109 10:53:22 -377.122596 1.054285 BFGS: 110 10:53:22 -377.226560 1.108481 BFGS: 111 10:53:23 -377.333086 1.162480 BFGS: 112 10:53:23 -377.442272 1.216444 BFGS: 113 10:53:23 -377.554196 1.270396 BFGS: 114 10:53:24 -377.668924 1.324393 BFGS: 115 10:53:24 -377.786517 1.378468 BFGS: 116 10:53:24 -377.907029 1.432655 BFGS: 117 10:53:25 -378.030513 1.486983 BFGS: 118 10:53:25 -378.157016 1.541478 BFGS: 119 10:53:25 -378.286585 1.596168 BFGS: 120 10:53:26 -378.419266 1.651077 BFGS: 121 10:53:26 -378.555103 1.706228 BFGS: 122 10:53:26 -378.694141 1.761646 BFGS: 123 10:53:26 -378.836422 1.817352 BFGS: 124 10:53:27 -378.981991 1.873370 BFGS: 125 10:53:27 -379.131299 1.942204 BFGS: 126 10:53:27 -379.283433 1.995696 BFGS: 127 10:53:28 -379.439889 2.053744 BFGS: 128 10:53:28 -379.599689 2.111196 BFGS: 129 10:53:28 -379.763008 2.169398 BFGS: 130 10:53:29 -379.929865 2.227861 BFGS: 131 10:53:29 -380.100322 2.286828 BFGS: 132 10:53:29 -380.274426 2.346232 BFGS: 133 10:53:30 -380.452231 2.406140 BFGS: 134 10:53:30 -380.633791 2.466556 BFGS: 135 10:53:30 -380.819159 2.527513 BFGS: 136 10:53:30 -381.008390 2.589028 BFGS: 137 10:53:31 -381.201540 2.651123 BFGS: 138 10:53:31 -381.398848 2.725050 BFGS: 139 10:53:31 -381.599255 2.786190 BFGS: 140 10:53:32 -381.804767 2.849991 BFGS: 141 10:53:32 -382.014359 2.914261 BFGS: 142 10:53:32 -382.228232 2.979361 BFGS: 143 10:53:33 -382.446401 3.045146 BFGS: 144 10:53:33 -382.668944 3.111690 BFGS: 145 10:53:33 -382.895917 3.178961 BFGS: 146 10:53:33 -383.127390 3.246988 BFGS: 147 10:53:34 -383.363430 3.315765 BFGS: 148 10:53:34 -383.604107 3.385304 BFGS: 149 10:53:34 -383.849491 3.455606 BFGS: 150 10:53:35 -384.099656 3.526674 BFGS: 151 10:53:35 -384.354672 3.598506 BFGS: 152 10:53:35 -384.614611 3.671099 BFGS: 153 10:53:36 -384.879546 3.744445 BFGS: 154 10:53:36 -385.149547 3.818533 BFGS: 155 10:53:36 -385.424682 3.893345 BFGS: 156 10:53:36 -385.705018 3.968860 BFGS: 157 10:53:37 -385.990617 4.045049 BFGS: 158 10:53:37 -386.281539 4.121877 BFGS: 159 10:53:37 -386.577845 4.205490 BFGS: 160 10:53:38 -386.878043 4.280757 BFGS: 161 10:53:38 -387.185457 4.359129 BFGS: 162 10:53:38 -387.498118 4.437838 BFGS: 163 10:53:39 -387.816484 4.523616 BFGS: 164 10:53:39 -388.139082 4.601400 BFGS: 165 10:53:39 -388.468953 4.681621 BFGS: 166 10:53:40 -388.804112 4.767596 BFGS: 167 10:53:40 -389.144391 4.846261 BFGS: 168 10:53:40 -389.490652 4.931228 BFGS: 169 10:53:41 -389.841864 5.009241 BFGS: 170 10:53:41 -390.198993 5.088024 BFGS: 171 10:53:41 -390.561451 5.177273 BFGS: 172 10:53:42 -390.927443 5.252253 BFGS: 173 10:53:42 -391.299805 5.333516 BFGS: 174 10:53:42 -391.675560 5.406800 BFGS: 175 10:53:43 -392.056457 5.483326 BFGS: 176 10:53:43 -392.439393 5.551585 BFGS: 177 10:53:43 -392.828788 5.629421 BFGS: 178 10:53:44 -393.218874 5.693575 BFGS: 179 10:53:44 -393.615066 5.758390 BFGS: 180 10:53:44 -394.012887 5.820576 BFGS: 181 10:53:45 -394.413921 5.879342 BFGS: 182 10:53:45 -394.816314 5.936448 BFGS: 183 10:53:45 -395.221260 5.989267 BFGS: 184 10:53:46 -395.626970 6.049606 BFGS: 185 10:53:46 -396.033440 6.094230 BFGS: 186 10:53:46 -396.441615 6.140023 BFGS: 187 10:53:47 -396.854781 6.181319 BFGS: 188 10:53:47 -397.260995 6.223531 BFGS: 189 10:53:47 -397.636186 6.184873 BFGS: 190 10:53:48 -398.016995 6.181092 BFGS: 191 10:53:48 -398.376817 6.146325 BFGS: 192 10:53:48 -398.824100 6.248963 BFGS: 193 10:53:49 -399.263397 6.328331 BFGS: 194 10:53:49 -399.702263 6.405383 BFGS: 195 10:53:49 -400.138442 6.479116 BFGS: 196 10:53:50 -400.574110 6.575168 BFGS: 197 10:53:50 -401.005554 6.643696 BFGS: 198 10:53:51 -401.439218 6.711355 BFGS: 199 10:53:51 -401.870212 6.777982 BFGS: 200 10:53:51 -402.300141 6.842340 BFGS: 201 10:53:52 -402.727583 6.905537 BFGS: 202 10:53:52 -403.153488 6.966909 BFGS: 203 10:53:53 -403.577081 7.027113 BFGS: 204 10:53:53 -403.998909 7.085828 BFGS: 205 10:53:53 -404.418659 7.145301 BFGS: 206 10:53:54 -404.836195 7.201694 BFGS: 207 10:53:54 -405.253259 7.258284 BFGS: 208 10:53:55 -405.667186 7.312784 BFGS: 209 10:53:55 -406.079554 7.366256 BFGS: 210 10:53:55 -406.489828 7.419030 BFGS: 211 10:53:56 -406.898473 7.470913 BFGS: 212 10:53:56 -407.305242 7.522175 BFGS: 213 10:53:57 -407.710409 7.572730 BFGS: 214 10:53:57 -408.113867 7.622741 BFGS: 215 10:53:57 -408.515983 7.671964 BFGS: 216 10:53:58 -408.918612 7.721825 BFGS: 217 10:53:58 -409.317369 7.777344 BFGS: 218 10:53:58 -409.716158 7.831877 BFGS: 219 10:53:59 -410.112272 7.879774 BFGS: 220 10:53:59 -410.508577 7.932636 BFGS: 221 10:53:59 -410.904363 7.981451 BFGS: 222 10:54:00 -411.298338 8.028401 BFGS: 223 10:54:00 -411.691187 8.075489 BFGS: 224 10:54:00 -412.083002 8.122389 BFGS: 225 10:54:01 -412.473819 8.169204 BFGS: 226 10:54:01 -412.863735 8.215937 BFGS: 227 10:54:01 -413.252795 8.262626 BFGS: 228 10:54:02 -413.641076 8.309294 BFGS: 229 10:54:02 -414.028629 8.355973 BFGS: 230 10:54:03 -414.415523 8.402688 BFGS: 231 10:54:03 -414.801814 8.449465 BFGS: 232 10:54:04 -415.187683 8.500214 BFGS: 233 10:54:04 -415.573453 8.546849 BFGS: 234 10:54:04 -415.958881 8.592508 BFGS: 235 10:54:05 -416.344264 8.638125 BFGS: 236 10:54:05 -416.729611 8.687299 BFGS: 237 10:54:06 -417.113404 8.733778 BFGS: 238 10:54:06 -417.498573 8.780399 BFGS: 239 10:54:07 -417.882943 8.827799 BFGS: 240 10:54:07 -418.267583 8.875215 BFGS: 241 10:54:08 -418.651895 8.984597 BFGS: 242 10:54:08 -419.036249 9.143142 BFGS: 243 10:54:09 -419.420488 9.300825 BFGS: 244 10:54:09 -419.804764 9.457475 BFGS: 245 10:54:10 -420.189058 9.613198 BFGS: 246 10:54:10 -420.573452 9.767947 BFGS: 247 10:54:10 -420.957977 9.921755 BFGS: 248 10:54:11 -421.343132 10.072215 BFGS: 249 10:54:11 -421.728186 10.224358 BFGS: 250 10:54:12 -422.113007 10.381476 BFGS: 251 10:54:12 -422.499661 10.530571 BFGS: 252 10:54:13 -422.886321 10.679586 BFGS: 253 10:54:13 -423.273544 10.827479 BFGS: 254 10:54:13 -423.661195 10.974529 BFGS: 255 10:54:14 -424.049452 11.120593 BFGS: 256 10:54:14 -424.438324 11.265729 BFGS: 257 10:54:15 -424.827910 11.409895 BFGS: 258 10:54:15 -425.218303 11.550811 BFGS: 259 10:54:15 -425.609868 11.692141 BFGS: 260 10:54:16 -426.001954 11.833497 BFGS: 261 10:54:16 -426.394666 11.977926 BFGS: 262 10:54:16 -426.789350 12.116984 BFGS: 263 10:54:17 -427.185779 12.249846 BFGS: 264 10:54:17 -427.580441 12.400612 BFGS: 265 10:54:17 -427.978411 12.544324 BFGS: 266 10:54:18 -428.378810 12.683012 BFGS: 267 10:54:18 -428.781343 12.814971 BFGS: 268 10:54:18 -429.185628 12.948333 BFGS: 269 10:54:18 -429.591598 13.080571 BFGS: 270 10:54:19 -429.997963 13.218660 BFGS: 271 10:54:19 -430.407351 13.347320 BFGS: 272 10:54:19 -430.817772 13.486536 BFGS: 273 10:54:20 -431.230366 13.620348 BFGS: 274 10:54:20 -431.646071 13.754835 BFGS: 275 10:54:20 -432.065702 13.880545 BFGS: 276 10:54:21 -432.487349 14.005847 BFGS: 277 10:54:21 -432.911331 14.129929 BFGS: 278 10:54:21 -433.337647 14.252937 BFGS: 279 10:54:22 -433.766403 14.374885 BFGS: 280 10:54:22 -434.198076 14.495776 BFGS: 281 10:54:22 -434.630847 14.622884 BFGS: 282 10:54:23 -435.068144 14.740896 BFGS: 283 10:54:23 -435.508071 14.858801 BFGS: 284 10:54:24 -435.950922 14.975501 BFGS: 285 10:54:24 -436.396787 15.091149 BFGS: 286 10:54:24 -436.845757 15.205719 BFGS: 287 10:54:25 -437.297944 15.319217 BFGS: 288 10:54:25 -437.753592 15.429164 BFGS: 289 10:54:25 -438.212069 15.542998 BFGS: 290 10:54:26 -438.674752 15.652941 BFGS: 291 10:54:26 -439.141030 15.762158 BFGS: 292 10:54:26 -439.611091 15.870223 BFGS: 293 10:54:27 -440.085059 15.977200 BFGS: 294 10:54:27 -440.563051 16.083071 BFGS: 295 10:54:28 -441.045200 16.187836 BFGS: 296 10:54:28 -441.531637 16.291487 BFGS: 297 10:54:28 -442.022625 16.394021 BFGS: 298 10:54:29 -442.517777 16.496721 BFGS: 299 10:54:29 -443.018330 16.598034 BFGS: 300 10:54:29 -443.521558 16.705547 BFGS: 301 10:54:30 -444.032374 16.802700 BFGS: 302 10:54:30 -444.548103 16.900014 BFGS: 303 10:54:30 -445.069196 16.995945 BFGS: 304 10:54:31 -445.596330 17.090763 BFGS: 305 10:54:31 -446.128156 17.187558 BFGS: 306 10:54:31 -446.667582 17.279971 BFGS: 307 10:54:32 -447.212772 17.371009 BFGS: 308 10:54:32 -447.764833 17.461092 BFGS: 309 10:54:32 -448.321599 17.554526 BFGS: 310 10:54:33 -448.887156 17.641455 BFGS: 311 10:54:33 -449.459404 17.727538 BFGS: 312 10:54:33 -450.038974 17.812438 BFGS: 313 10:54:34 -450.625978 17.895942 BFGS: 314 10:54:34 -451.220731 17.978215 BFGS: 315 10:54:34 -451.823473 18.059120 BFGS: 316 10:54:34 -452.434510 18.138708 BFGS: 317 10:54:35 -453.054135 18.216909 BFGS: 318 10:54:35 -453.682674 18.293729 BFGS: 319 10:54:35 -454.320457 18.369122 BFGS: 320 10:54:36 -454.968303 18.443071 BFGS: 321 10:54:36 -455.624749 18.520576 BFGS: 322 10:54:36 -456.293945 18.591642 BFGS: 323 10:54:37 -456.973594 18.661049 BFGS: 324 10:54:37 -457.664576 18.729246 BFGS: 325 10:54:37 -458.367205 18.795482 BFGS: 326 10:54:38 -459.082034 18.860278 BFGS: 327 10:54:38 -459.809537 18.923222 BFGS: 328 10:54:38 -460.550279 18.984528 BFGS: 329 10:54:39 -461.305107 19.043979 BFGS: 330 10:54:39 -462.073769 19.103175 BFGS: 331 10:54:39 -462.859983 19.155023 BFGS: 332 10:54:39 -463.660215 19.209204 BFGS: 333 10:54:40 -464.476979 19.260840 BFGS: 334 10:54:40 -465.310866 19.310664 BFGS: 335 10:54:40 -466.163370 19.359696 BFGS: 336 10:54:41 -467.034973 19.405831 BFGS: 337 10:54:41 -467.926274 19.448993 BFGS: 338 10:54:41 -468.838099 19.490523 BFGS: 339 10:54:42 -469.771440 19.529324 BFGS: 340 10:54:42 -470.727208 19.566124 BFGS: 341 10:54:42 -471.706460 19.600307 BFGS: 342 10:54:43 -472.710193 19.632265 BFGS: 343 10:54:43 -473.739516 19.661645 BFGS: 344 10:54:43 -474.795581 19.684943 BFGS: 345 10:54:44 -475.878949 19.913079 BFGS: 346 10:54:44 -476.990573 20.135954 BFGS: 347 10:54:45 -478.132970 20.364088 BFGS: 348 10:54:45 -479.306412 20.600691 BFGS: 349 10:54:45 -480.511505 20.834446 BFGS: 350 10:54:46 -481.750622 21.072154 BFGS: 351 10:54:46 -483.024340 21.313137 BFGS: 352 10:54:46 -484.333157 21.556200 BFGS: 353 10:54:47 -485.678182 21.801249 BFGS: 354 10:54:47 -487.059754 22.047241 BFGS: 355 10:54:48 -488.478939 22.311498 BFGS: 356 10:54:48 -489.931462 22.554443 BFGS: 357 10:54:48 -491.424221 22.798248 BFGS: 358 10:54:49 -492.953135 23.049406 BFGS: 359 10:54:49 -494.517693 23.286277 BFGS: 360 10:54:49 -496.116815 23.517485 BFGS: 361 10:54:50 -497.749538 23.741951 BFGS: 362 10:54:50 -499.412334 23.956827 BFGS: 363 10:54:51 -501.102453 24.160347 BFGS: 364 10:54:51 -502.815481 24.372945 BFGS: 365 10:54:51 -504.543690 24.576542 BFGS: 366 10:54:52 -506.279183 24.728326 BFGS: 367 10:54:52 -508.018154 24.858362 BFGS: 368 10:54:52 -509.753101 24.976807 BFGS: 369 10:54:53 -511.467356 25.054747 BFGS: 370 10:54:53 -512.955925 25.219714 BFGS: 371 10:54:53 -514.722369 25.293903 BFGS: 372 10:54:54 -516.415225 25.171110 BFGS: 373 10:54:54 -518.118638 25.173350 BFGS: 374 10:54:55 -519.713451 25.146635 BFGS: 375 10:54:55 -521.219996 25.124705 BFGS: 376 10:54:55 -522.646070 25.088033 BFGS: 377 10:54:56 -524.006679 25.052135 BFGS: 378 10:54:56 -525.312995 25.050897 BFGS: 379 10:54:56 -526.574006 25.021187 BFGS: 380 10:54:57 -527.803007 24.997993 BFGS: 381 10:54:57 -529.004415 24.979735 BFGS: 382 10:54:57 -530.184181 24.966667 BFGS: 383 10:54:58 -531.347214 24.958663 BFGS: 384 10:54:58 -532.497493 24.955209 BFGS: 385 10:54:59 -533.638304 24.955628 BFGS: 386 10:54:59 -534.772353 24.959086 BFGS: 387 10:54:59 -535.902386 24.984616 BFGS: 388 10:55:00 -537.029204 24.998691 BFGS: 389 10:55:00 -538.156055 25.004596 BFGS: 390 10:55:01 -539.283115 25.003062 BFGS: 391 10:55:01 -540.411126 24.997022 BFGS: 392 10:55:01 -541.541156 24.992692 BFGS: 393 10:55:02 -542.671326 24.985990 BFGS: 394 10:55:02 -543.802268 24.970698 BFGS: 395 10:55:03 -544.936293 24.953133 BFGS: 396 10:55:03 -546.071965 24.930368 BFGS: 397 10:55:03 -547.209838 24.901169 BFGS: 398 10:55:04 -548.350833 24.870058 BFGS: 399 10:55:04 -549.492726 24.830698 BFGS: 400 10:55:04 -550.637302 24.786363 BFGS: 401 10:55:05 -551.784451 24.736226 BFGS: 402 10:55:05 -552.934272 24.680022 BFGS: 403 10:55:06 -554.086841 24.617431 BFGS: 404 10:55:06 -555.243158 24.570200 BFGS: 405 10:55:06 -556.400783 24.491228 BFGS: 406 10:55:07 -557.562932 24.407617 BFGS: 407 10:55:07 -558.728848 24.332339 BFGS: 408 10:55:08 -559.897918 24.232032 BFGS: 409 10:55:08 -561.071662 24.125897 BFGS: 410 10:55:08 -562.248998 24.015724 BFGS: 411 10:55:09 -563.429105 23.900425 BFGS: 412 10:55:09 -564.614600 23.772715 BFGS: 413 10:55:10 -565.800922 23.641900 BFGS: 414 10:55:10 -566.986823 23.476889 BFGS: 415 10:55:11 -568.173847 23.301732 BFGS: 416 10:55:11 -569.360923 23.112526 BFGS: 417 10:55:11 -570.548116 22.910488 BFGS: 418 10:55:12 -571.735099 22.694831 BFGS: 419 10:55:12 -572.921639 22.465574 BFGS: 420 10:55:13 -574.108196 22.237362 BFGS: 421 10:55:13 -575.293263 21.978426 BFGS: 422 10:55:14 -576.477246 21.711552 BFGS: 423 10:55:14 -577.659009 21.429369 BFGS: 424 10:55:14 -578.838112 21.135626 BFGS: 425 10:55:15 -580.013361 20.826095 BFGS: 426 10:55:15 -581.184057 20.490478 BFGS: 427 10:55:16 -582.348589 20.137058 BFGS: 428 10:55:16 -583.506734 19.788822 BFGS: 429 10:55:16 -584.656166 19.398905 BFGS: 430 10:55:17 -585.795515 19.012759 BFGS: 431 10:55:17 -586.922818 18.580150 BFGS: 432 10:55:18 -588.037594 18.160388 BFGS: 433 10:55:18 -589.134310 17.712568 BFGS: 434 10:55:19 -590.213081 17.411683 BFGS: 435 10:55:19 -591.270015 17.214188 BFGS: 436 10:55:19 -592.303870 17.011768 BFGS: 437 10:55:20 -593.310673 16.811834 BFGS: 438 10:55:20 -594.288768 16.607832 BFGS: 439 10:55:21 -595.234677 16.405473 BFGS: 440 10:55:21 -596.147018 16.202039 BFGS: 441 10:55:21 -597.023645 16.155160 BFGS: 442 10:55:22 -597.862462 16.553444 BFGS: 443 10:55:22 -598.662215 16.940174 BFGS: 444 10:55:23 -599.423172 17.318254 BFGS: 445 10:55:23 -600.144860 17.681892 BFGS: 446 10:55:23 -600.828254 18.038870 BFGS: 447 10:55:24 -601.474829 18.378501 BFGS: 448 10:55:24 -602.087747 18.709360 BFGS: 449 10:55:24 -602.667311 19.026074 BFGS: 450 10:55:25 -603.218644 19.335732 BFGS: 451 10:55:25 -603.742390 19.624165 BFGS: 452 10:55:26 -604.243838 19.915272 BFGS: 453 10:55:26 -604.723326 20.175942 BFGS: 454 10:55:26 -605.186018 20.452580 BFGS: 455 10:55:27 -605.629050 20.691790 BFGS: 456 10:55:27 -606.047462 20.947984 BFGS: 457 10:55:28 -606.459180 21.171618 BFGS: 458 10:55:28 -606.844691 21.407548 BFGS: 459 10:55:29 -607.225362 21.615396 BFGS: 460 10:55:29 -607.578489 21.827414 BFGS: 461 10:55:29 -607.917152 22.017596 BFGS: 462 10:55:30 -608.224128 22.197766 BFGS: 463 10:55:30 -608.509409 22.364460 BFGS: 464 10:55:31 -608.759929 22.524800 BFGS: 465 10:55:31 -608.973670 22.658621 BFGS: 466 10:55:31 -609.142840 22.780621 BFGS: 467 10:55:32 -609.259252 22.856663 BFGS: 468 10:55:32 -609.311892 22.881185 BFGS: 469 10:55:33 -609.347162 22.816639 BFGS: 470 10:55:33 -609.469545 22.520858 BFGS: 471 10:55:34 -609.532680 22.345723 BFGS: 472 10:55:34 -609.602263 22.270539 BFGS: 473 10:55:34 -609.692150 22.237151 BFGS: 474 10:55:35 -609.838471 22.241196 BFGS: 475 10:55:35 -610.054400 22.242815 BFGS: 476 10:55:36 -610.351368 22.243443 BFGS: 477 10:55:36 -610.736686 22.233876 BFGS: 478 10:55:37 -611.225281 22.203075 BFGS: 479 10:55:37 -611.814756 22.152102 BFGS: 480 10:55:37 -612.518516 22.073224 BFGS: 481 10:55:38 -613.336999 21.966573 BFGS: 482 10:55:38 -614.273627 21.830824 BFGS: 483 10:55:39 -615.323124 21.669890 BFGS: 484 10:55:39 -616.504016 21.474486 BFGS: 485 10:55:39 -617.824463 21.241416 BFGS: 486 10:55:40 -619.283884 20.970048 BFGS: 487 10:55:40 -620.899008 20.654424 BFGS: 488 10:55:41 -622.687074 20.493760 BFGS: 489 10:55:41 -624.647389 21.132109 BFGS: 490 10:55:41 -626.838864 21.807043 BFGS: 491 10:55:42 -629.266814 22.527504 BFGS: 492 10:55:42 -632.007578 23.302604 BFGS: 493 10:55:43 -635.078163 24.141299 BFGS: 494 10:55:43 -637.950469 24.891198 BFGS: 495 10:55:43 -640.695742 25.558263 BFGS: 496 10:55:44 -643.351988 26.146589 BFGS: 497 10:55:44 -645.938563 26.684472 BFGS: 498 10:55:45 -648.482785 27.164315 BFGS: 499 10:55:45 -650.988595 27.590635 BFGS: 500 10:55:46 -653.465370 27.974406 BFGS: 501 10:55:46 -655.909487 28.316741 BFGS: 502 10:55:47 -658.333175 28.630224 BFGS: 503 10:55:48 -660.732664 28.906205 BFGS: 504 10:55:49 -663.106171 29.151445 BFGS: 505 10:55:49 -665.446802 29.366758 BFGS: 506 10:55:50 -667.708066 29.548387 BFGS: 507 10:55:51 -669.921931 29.684779 BFGS: 508 10:55:52 -672.018979 29.757334 BFGS: 509 10:55:52 -673.828438 29.669666 BFGS: 510 10:55:53 -674.298753 29.299507 BFGS: 511 10:55:54 -674.342352 29.015842 BFGS: 512 10:55:55 -674.361474 28.861419 BFGS: 513 10:55:55 -674.372799 28.876189 BFGS: 514 10:55:56 -674.384106 29.072132 BFGS: 515 10:55:57 -674.388993 29.198663 BFGS: 516 10:55:57 -674.394448 29.368385 BFGS: 517 10:55:58 -674.405801 29.530517 BFGS: 518 10:55:58 -674.438761 29.830647 BFGS: 519 10:55:59 -674.527834 30.260269 BFGS: 520 10:55:59 -674.763230 30.846973 BFGS: 521 10:56:00 -675.251950 31.321576 BFGS: 522 10:56:00 -675.946562 31.375579 BFGS: 523 10:56:01 -676.838742 31.097865 BFGS: 524 10:56:02 -677.932227 30.492658 BFGS: 525 10:56:02 -679.195038 29.633763 BFGS: 526 10:56:03 -680.625732 28.488745 BFGS: 527 10:56:03 -682.220737 27.077958 BFGS: 528 10:56:04 -683.964930 25.372661 BFGS: 529 10:56:05 -685.854260 23.360635 BFGS: 530 10:56:05 -687.921526 20.894558 BFGS: 531 10:56:06 -690.115157 17.944224 BFGS: 532 10:56:06 -692.508727 14.046270 BFGS: 533 10:56:07 -694.983359 8.430600 BFGS: 534 10:56:07 -696.505106 4.415175 BFGS: 535 10:56:08 -696.674232 3.331757 BFGS: 536 10:56:08 -696.789723 0.778487 BFGS: 537 10:56:09 -696.798865 0.196245 BFGS: 538 10:56:09 -696.801056 0.042532 BFGS: 539 10:56:10 -696.801116 0.007633 BFGS: 540 10:56:10 -696.801117 0.002571 BFGS: 541 10:56:11 -696.801117 0.000147 BFGS: 542 10:56:11 -696.801117 0.000082 BFGS: 543 10:56:11 -696.801117 0.000001 BFGS: 544 10:56:12 -696.801117 0.000000 BFGS: 545 10:56:12 -696.801117 0.000000 BFGS: 546 10:56:13 -696.801117 0.000000 Minimization converged after 546 steps. Maximum force component: 3.0864801382833166e-09 eV/Angstrom Maximum stress component: 2.5067021879823566e-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 2.44252034e-34] [9.99999997e-01 7.86008884e-01 5.61962056e-34] [2.13991116e-01 2.13991122e-01 8.49289007e-34] [2.13991116e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.13991122e-01 0.00000000e+00] [7.86008878e-01 7.86008884e-01 0.00000000e+00] [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([[10.364105853815659, 6.783877411209083e-18, -2.6197353812896068e-36], [-5.182052926907829, 8.975578956915395, 9.692798175492353e-36], [-3.863486507221449e-36, -1.3514764240958598e-34, 4.184452129909611]]) forces = [[ 1.36263965e-30 -2.36016111e-30 -3.08648014e-09] [-2.72527931e-30 4.72032223e-30 -3.08648014e-09] [-1.09011172e-29 -9.96929487e-44 3.08648014e-09] [-8.17583793e-30 4.72032223e-30 3.08648014e-09] [-1.80099638e-09 -1.18357153e-27 -1.10031690e-30] [ 9.00498190e-10 -1.55970862e-09 2.20063380e-30] [ 9.00498190e-10 1.55970862e-09 -5.50158449e-31] [ 1.80099638e-09 1.18357153e-27 -1.10031690e-30] [-9.00498190e-10 1.55970862e-09 1.10031690e-30] [-9.00498190e-10 -1.55970862e-09 5.50158449e-31] [ 4.09829001e-28 5.20343706e-11 4.85985934e-47] [-4.50630868e-11 -2.60171853e-11 -1.29086987e-47] [ 4.50630868e-11 -2.60171853e-11 -3.56898946e-47] [-4.09829001e-28 -5.20343706e-11 -4.85985934e-47] [ 4.50630868e-11 2.60171853e-11 1.29086987e-47] [-4.50630868e-11 2.60171853e-11 3.56898946e-47] [-1.42843807e-09 -9.72753874e-28 -8.67886474e-10] [ 7.14219036e-10 -1.23706366e-09 -8.67886474e-10] [ 7.14219036e-10 1.23706366e-09 -8.67886474e-10] [ 1.42843807e-09 8.78347429e-28 -8.67886474e-10] [-7.14219036e-10 1.23706366e-09 -8.67886474e-10] [-7.14219036e-10 -1.23706366e-09 -8.67886474e-10] [ 7.14219036e-10 -1.23706366e-09 8.67886474e-10] [-1.42843807e-09 -9.16110007e-28 8.67886474e-10] [ 7.14219036e-10 1.23706366e-09 8.67886474e-10] [-7.14219036e-10 1.23706366e-09 8.67886474e-10] [ 1.42843807e-09 7.93381629e-28 8.67886474e-10] [-7.14219036e-10 -1.23706366e-09 8.67886474e-10] [ 8.48251095e-26 5.43839350e-10 7.42609402e-10] [-4.70978692e-10 -2.71919675e-10 7.42609402e-10] [ 4.70978692e-10 -2.71919675e-10 7.42609402e-10] [-1.78486452e-26 -5.43839350e-10 7.42609402e-10] [ 4.70978692e-10 2.71919675e-10 7.42609402e-10] [-4.70978692e-10 2.71919675e-10 7.42609402e-10] [ 4.70978692e-10 2.71919675e-10 -7.42609402e-10] [-1.78486452e-26 -5.43839350e-10 -7.42609402e-10] [-4.70978692e-10 2.71919675e-10 -7.42609402e-10] [-4.70978692e-10 -2.71919675e-10 -7.42609402e-10] [ 8.48251095e-26 5.43839350e-10 -7.42609402e-10] [ 4.70978692e-10 -2.71919675e-10 -7.42609402e-10]] stress = [-2.50670219e-11 -2.50670219e-11 1.75686380e-11 -1.05019359e-32 -7.63809424e-47 3.14342364e-27] energy per atom = -17.420027919144584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0