element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 16:09:14 -177.706471 24.995603 BFGS: 1 16:09:14 -188.226345 23.404664 BFGS: 2 16:09:14 -199.159100 21.876226 BFGS: 3 16:09:15 -210.968089 20.141193 BFGS: 4 16:09:15 -223.462841 18.550392 BFGS: 5 16:09:15 -235.439656 18.914486 BFGS: 6 16:09:15 -248.344450 17.225505 BFGS: 7 16:09:15 -260.473117 16.580175 BFGS: 8 16:09:15 -271.333310 14.646967 BFGS: 9 16:09:15 -282.067911 12.766676 BFGS: 10 16:09:15 -291.378576 10.381918 BFGS: 11 16:09:15 -299.145541 7.790838 BFGS: 12 16:09:15 -304.931673 5.060032 BFGS: 13 16:09:15 -308.537296 2.366531 BFGS: 14 16:09:15 -310.014851 3.020701 BFGS: 15 16:09:15 -310.219580 3.365908 BFGS: 16 16:09:15 -310.660997 3.866715 BFGS: 17 16:09:15 -311.037222 4.110651 BFGS: 18 16:09:15 -311.396961 4.260683 BFGS: 19 16:09:15 -311.748716 4.373765 BFGS: 20 16:09:15 -312.092096 4.466316 BFGS: 21 16:09:15 -312.430176 4.544422 BFGS: 22 16:09:16 -312.764824 4.611515 BFGS: 23 16:09:16 -313.096190 4.665947 BFGS: 24 16:09:16 -313.425388 4.702556 BFGS: 25 16:09:16 -313.752654 4.727803 BFGS: 26 16:09:16 -314.078717 4.731420 BFGS: 27 16:09:16 -314.403353 4.717037 BFGS: 28 16:09:16 -314.727482 4.682137 BFGS: 29 16:09:16 -315.052047 4.631365 BFGS: 30 16:09:16 -315.379080 4.570464 BFGS: 31 16:09:16 -315.707945 4.496167 BFGS: 32 16:09:16 -316.041516 4.411878 BFGS: 33 16:09:16 -316.380121 4.321156 BFGS: 34 16:09:16 -316.724518 4.226004 BFGS: 35 16:09:16 -317.075238 4.127989 BFGS: 36 16:09:16 -317.432571 4.028307 BFGS: 37 16:09:16 -317.796595 4.099518 BFGS: 38 16:09:17 -318.167205 4.197817 BFGS: 39 16:09:17 -318.544160 4.282823 BFGS: 40 16:09:17 -318.927401 4.354533 BFGS: 41 16:09:17 -319.315338 4.414742 BFGS: 42 16:09:17 -319.709841 4.457668 BFGS: 43 16:09:17 -320.108237 4.493906 BFGS: 44 16:09:17 -320.512416 4.514612 BFGS: 45 16:09:17 -320.919707 4.528276 BFGS: 46 16:09:17 -321.330817 4.533260 BFGS: 47 16:09:17 -321.743744 4.524209 BFGS: 48 16:09:17 -322.157903 4.504760 BFGS: 49 16:09:17 -322.573013 4.473605 BFGS: 50 16:09:17 -322.988063 4.432238 BFGS: 51 16:09:17 -323.403730 4.383711 BFGS: 52 16:09:17 -323.817675 4.324344 BFGS: 53 16:09:17 -324.230273 4.254808 BFGS: 54 16:09:17 -324.640454 4.176677 BFGS: 55 16:09:17 -325.047832 4.091843 BFGS: 56 16:09:17 -325.451740 4.000083 BFGS: 57 16:09:17 -325.851252 3.903974 BFGS: 58 16:09:17 -326.246198 3.804625 BFGS: 59 16:09:17 -326.634964 3.707305 BFGS: 60 16:09:17 -327.019137 3.607268 BFGS: 61 16:09:17 -327.396200 3.515481 BFGS: 62 16:09:17 -327.767815 3.428615 BFGS: 63 16:09:17 -328.132443 3.355530 BFGS: 64 16:09:18 -328.491629 3.295527 BFGS: 65 16:09:18 -328.844574 3.255987 BFGS: 66 16:09:18 -329.192995 3.237618 BFGS: 67 16:09:18 -329.536712 3.245957 BFGS: 68 16:09:18 -329.877744 3.281978 BFGS: 69 16:09:18 -330.216740 3.349757 BFGS: 70 16:09:18 -330.555626 3.448835 BFGS: 71 16:09:18 -330.896184 3.578889 BFGS: 72 16:09:18 -331.238488 3.739080 BFGS: 73 16:09:18 -331.583651 3.930597 BFGS: 74 16:09:18 -331.939714 4.150673 BFGS: 75 16:09:18 -332.308563 4.392534 BFGS: 76 16:09:18 -332.701422 4.665278 BFGS: 77 16:09:18 -333.124431 4.952291 BFGS: 78 16:09:18 -333.594828 5.278739 BFGS: 79 16:09:18 -334.125836 5.612938 BFGS: 80 16:09:18 -334.749743 6.016650 BFGS: 81 16:09:18 -335.490919 6.402165 BFGS: 82 16:09:18 -336.401412 6.904387 BFGS: 83 16:09:18 -337.547493 7.366578 BFGS: 84 16:09:18 -339.021355 7.998403 BFGS: 85 16:09:18 -340.953450 8.872859 BFGS: 86 16:09:18 -343.431375 10.072949 BFGS: 87 16:09:18 -346.372619 10.099764 BFGS: 88 16:09:18 -348.729699 10.252903 BFGS: 89 16:09:18 -349.471551 9.164010 BFGS: 90 16:09:18 -351.318478 8.548465 BFGS: 91 16:09:18 -353.288498 8.143219 BFGS: 92 16:09:18 -355.097378 7.622201 BFGS: 93 16:09:18 -356.752940 7.248212 BFGS: 94 16:09:18 -358.213828 6.842869 BFGS: 95 16:09:18 -359.497116 6.514319 BFGS: 96 16:09:18 -360.609648 6.183748 BFGS: 97 16:09:18 -361.580716 5.888485 BFGS: 98 16:09:19 -362.433573 5.613187 BFGS: 99 16:09:19 -363.191194 5.355713 BFGS: 100 16:09:19 -363.874916 5.115934 BFGS: 101 16:09:19 -364.501160 4.891033 BFGS: 102 16:09:19 -365.082979 4.679984 BFGS: 103 16:09:19 -365.630409 4.480982 BFGS: 104 16:09:19 -366.150330 4.356990 BFGS: 105 16:09:19 -366.649476 4.486307 BFGS: 106 16:09:19 -367.131196 4.602418 BFGS: 107 16:09:19 -367.598890 4.707245 BFGS: 108 16:09:19 -368.054948 4.806436 BFGS: 109 16:09:19 -368.501171 4.892886 BFGS: 110 16:09:19 -368.938502 4.972383 BFGS: 111 16:09:19 -369.368397 5.045242 BFGS: 112 16:09:19 -369.791492 5.112210 BFGS: 113 16:09:19 -370.208640 5.179516 BFGS: 114 16:09:19 -370.620052 5.236401 BFGS: 115 16:09:19 -371.025972 5.288932 BFGS: 116 16:09:19 -371.426855 5.337344 BFGS: 117 16:09:19 -371.822809 5.381976 BFGS: 118 16:09:19 -372.214866 5.440106 BFGS: 119 16:09:19 -372.601121 5.478409 BFGS: 120 16:09:19 -372.983215 5.513358 BFGS: 121 16:09:19 -373.360659 5.545456 BFGS: 122 16:09:19 -373.733632 5.574741 BFGS: 123 16:09:19 -374.102062 5.601399 BFGS: 124 16:09:19 -374.465953 5.625544 BFGS: 125 16:09:19 -374.825271 5.647301 BFGS: 126 16:09:19 -375.179989 5.666774 BFGS: 127 16:09:19 -375.530073 5.684063 BFGS: 128 16:09:19 -375.875487 5.699258 BFGS: 129 16:09:19 -376.216198 5.712442 BFGS: 130 16:09:19 -376.552220 5.723972 BFGS: 131 16:09:19 -376.883664 5.733681 BFGS: 132 16:09:20 -377.210934 5.741357 BFGS: 133 16:09:20 -377.533108 5.747577 BFGS: 134 16:09:20 -377.850588 5.752012 BFGS: 135 16:09:20 -378.163163 5.754869 BFGS: 136 16:09:20 -378.470898 5.756129 BFGS: 137 16:09:20 -378.773743 5.755877 BFGS: 138 16:09:20 -379.072576 5.760013 BFGS: 139 16:09:20 -379.366240 5.758267 BFGS: 140 16:09:20 -379.655313 5.754783 BFGS: 141 16:09:20 -379.939507 5.749907 BFGS: 142 16:09:20 -380.218957 5.743595 BFGS: 143 16:09:20 -380.493603 5.735983 BFGS: 144 16:09:20 -380.763498 5.727103 BFGS: 145 16:09:20 -381.028647 5.717031 BFGS: 146 16:09:20 -381.289093 5.705814 BFGS: 147 16:09:20 -381.544867 5.693508 BFGS: 148 16:09:20 -381.796019 5.680162 BFGS: 149 16:09:20 -382.042596 5.665823 BFGS: 150 16:09:20 -382.284730 5.655818 BFGS: 151 16:09:20 -382.522366 5.639970 BFGS: 152 16:09:20 -382.755852 5.630400 BFGS: 153 16:09:20 -382.984876 5.613190 BFGS: 154 16:09:20 -383.209827 5.595021 BFGS: 155 16:09:20 -383.430591 5.576144 BFGS: 156 16:09:20 -383.647365 5.556489 BFGS: 157 16:09:20 -383.860155 5.536187 BFGS: 158 16:09:20 -384.069502 5.523762 BFGS: 159 16:09:20 -384.274728 5.503015 BFGS: 160 16:09:20 -384.476276 5.481648 BFGS: 161 16:09:20 -384.674350 5.459625 BFGS: 162 16:09:20 -384.868961 5.437108 BFGS: 163 16:09:20 -385.060267 5.414093 BFGS: 164 16:09:20 -385.248327 5.390684 BFGS: 165 16:09:20 -385.433279 5.366896 BFGS: 166 16:09:21 -385.615206 5.342805 BFGS: 167 16:09:21 -385.794283 5.318435 BFGS: 168 16:09:21 -385.970449 5.294008 BFGS: 169 16:09:21 -386.143991 5.269284 BFGS: 170 16:09:21 -386.314941 5.244424 BFGS: 171 16:09:21 -386.483470 5.219424 BFGS: 172 16:09:21 -386.649638 5.194382 BFGS: 173 16:09:21 -386.813601 5.169295 BFGS: 174 16:09:21 -386.975433 5.144240 BFGS: 175 16:09:21 -387.135374 5.122699 BFGS: 176 16:09:21 -387.293410 5.097948 BFGS: 177 16:09:21 -387.449601 5.073400 BFGS: 178 16:09:21 -387.604179 5.048940 BFGS: 179 16:09:21 -387.757238 5.024708 BFGS: 180 16:09:21 -387.908920 5.001095 BFGS: 181 16:09:21 -388.059128 4.977738 BFGS: 182 16:09:21 -388.208241 4.954333 BFGS: 183 16:09:21 -388.355570 4.931819 BFGS: 184 16:09:21 -388.502621 4.928922 BFGS: 185 16:09:21 -388.647966 5.004136 BFGS: 186 16:09:21 -388.793095 5.060735 BFGS: 187 16:09:21 -388.936776 5.131762 BFGS: 188 16:09:21 -389.080296 5.186589 BFGS: 189 16:09:21 -389.222830 5.252103 BFGS: 190 16:09:21 -389.364914 5.310882 BFGS: 191 16:09:21 -389.506449 5.369766 BFGS: 192 16:09:21 -389.647612 5.425900 BFGS: 193 16:09:21 -389.788362 5.482036 BFGS: 194 16:09:21 -389.928860 5.535660 BFGS: 195 16:09:21 -390.069545 5.590154 BFGS: 196 16:09:21 -390.210079 5.642464 BFGS: 197 16:09:22 -390.350508 5.693114 BFGS: 198 16:09:22 -390.490844 5.743177 BFGS: 199 16:09:22 -390.631172 5.791785 BFGS: 200 16:09:22 -390.771508 5.839909 BFGS: 201 16:09:22 -390.911937 5.886688 BFGS: 202 16:09:22 -391.052472 5.933072 BFGS: 203 16:09:22 -391.193487 5.975782 BFGS: 204 16:09:22 -391.334293 6.026048 BFGS: 205 16:09:22 -391.475803 6.063835 BFGS: 206 16:09:22 -391.617162 6.112524 BFGS: 207 16:09:22 -391.759231 6.150471 BFGS: 208 16:09:22 -391.901310 6.196986 BFGS: 209 16:09:22 -392.044049 6.235723 BFGS: 210 16:09:22 -392.186965 6.279972 BFGS: 211 16:09:22 -392.330395 6.320349 BFGS: 212 16:09:22 -392.479212 6.365732 BFGS: 213 16:09:22 -392.626481 6.384466 BFGS: 214 16:09:22 -392.773990 6.406242 BFGS: 215 16:09:22 -392.922722 6.422341 BFGS: 216 16:09:22 -393.072012 6.441305 BFGS: 217 16:09:22 -393.222967 6.457039 BFGS: 218 16:09:22 -393.376104 6.475903 BFGS: 219 16:09:22 -393.534274 6.485600 BFGS: 220 16:09:22 -393.695211 6.490630 BFGS: 221 16:09:22 -393.858851 6.506249 BFGS: 222 16:09:22 -394.025300 6.513752 BFGS: 223 16:09:22 -394.194167 6.528166 BFGS: 224 16:09:22 -394.366359 6.535937 BFGS: 225 16:09:22 -394.541640 6.548456 BFGS: 226 16:09:22 -394.720725 6.555594 BFGS: 227 16:09:22 -394.903798 6.563985 BFGS: 228 16:09:22 -395.091238 6.569720 BFGS: 229 16:09:22 -395.282847 6.578051 BFGS: 230 16:09:23 -395.479125 6.582041 BFGS: 231 16:09:23 -395.680021 6.587554 BFGS: 232 16:09:23 -395.885922 6.589615 BFGS: 233 16:09:23 -396.096828 6.592400 BFGS: 234 16:09:23 -396.313038 6.592410 BFGS: 235 16:09:23 -396.534581 6.592586 BFGS: 236 16:09:23 -396.761683 6.590513 BFGS: 237 16:09:23 -396.994388 6.588238 BFGS: 238 16:09:23 -397.232864 6.584133 BFGS: 239 16:09:23 -397.477675 6.579604 BFGS: 240 16:09:23 -397.730826 6.569503 BFGS: 241 16:09:23 -397.989774 6.560837 BFGS: 242 16:09:23 -398.254714 6.550965 BFGS: 243 16:09:23 -398.525668 6.541433 BFGS: 244 16:09:23 -398.802737 6.530740 BFGS: 245 16:09:23 -399.085918 6.519994 BFGS: 246 16:09:23 -399.375395 6.508305 BFGS: 247 16:09:23 -399.671787 6.498238 BFGS: 248 16:09:23 -399.974423 6.482491 BFGS: 249 16:09:23 -400.282993 6.470865 BFGS: 250 16:09:23 -400.597710 6.455586 BFGS: 251 16:09:23 -400.918348 6.442730 BFGS: 252 16:09:23 -401.244991 6.427592 BFGS: 253 16:09:23 -401.577457 6.413876 BFGS: 254 16:09:23 -401.915742 6.398781 BFGS: 255 16:09:23 -402.260371 6.384531 BFGS: 256 16:09:23 -402.610974 6.372456 BFGS: 257 16:09:23 -402.967177 6.354055 BFGS: 258 16:09:23 -403.328547 6.341047 BFGS: 259 16:09:23 -403.697772 6.314278 BFGS: 260 16:09:23 -404.071354 6.304824 BFGS: 261 16:09:24 -404.449958 6.283884 BFGS: 262 16:09:24 -404.833024 6.272606 BFGS: 263 16:09:24 -405.220692 6.256086 BFGS: 264 16:09:24 -405.612635 6.243675 BFGS: 265 16:09:24 -406.008778 6.228035 BFGS: 266 16:09:24 -406.408732 6.215074 BFGS: 267 16:09:24 -406.812353 6.237431 BFGS: 268 16:09:24 -407.219314 6.279402 BFGS: 269 16:09:24 -407.629416 6.320730 BFGS: 270 16:09:24 -408.042355 6.361407 BFGS: 271 16:09:24 -408.457891 6.401305 BFGS: 272 16:09:24 -408.875726 6.440392 BFGS: 273 16:09:24 -409.295593 6.478568 BFGS: 274 16:09:24 -409.717341 6.515537 BFGS: 275 16:09:24 -410.142360 6.553107 BFGS: 276 16:09:24 -410.568046 6.590943 BFGS: 277 16:09:24 -410.995058 6.625412 BFGS: 278 16:09:24 -411.422380 6.662791 BFGS: 279 16:09:24 -411.849995 6.694086 BFGS: 280 16:09:24 -412.277253 6.724404 BFGS: 281 16:09:24 -412.704223 6.752884 BFGS: 282 16:09:24 -413.130305 6.780111 BFGS: 283 16:09:24 -413.555678 6.809498 BFGS: 284 16:09:24 -413.980103 6.833498 BFGS: 285 16:09:24 -414.402715 6.855401 BFGS: 286 16:09:24 -414.821584 6.873894 BFGS: 287 16:09:24 -415.241028 6.893138 BFGS: 288 16:09:24 -415.660697 6.912292 BFGS: 289 16:09:24 -416.080096 6.931029 BFGS: 290 16:09:25 -416.499161 6.959164 BFGS: 291 16:09:25 -416.916968 6.975674 BFGS: 292 16:09:25 -417.334154 6.997645 BFGS: 293 16:09:25 -417.750244 7.022735 BFGS: 294 16:09:25 -418.164086 7.036162 BFGS: 295 16:09:25 -418.575542 7.058724 BFGS: 296 16:09:25 -418.983239 7.069404 BFGS: 297 16:09:25 -419.387100 7.079161 BFGS: 298 16:09:25 -419.785853 7.087809 BFGS: 299 16:09:25 -420.178520 7.095140 BFGS: 300 16:09:25 -420.563752 7.101173 BFGS: 301 16:09:25 -420.940390 7.105919 BFGS: 302 16:09:25 -421.307214 7.109568 BFGS: 303 16:09:25 -421.663482 7.112360 BFGS: 304 16:09:25 -422.009271 7.115896 BFGS: 305 16:09:25 -422.345581 7.117705 BFGS: 306 16:09:25 -422.673487 7.119784 BFGS: 307 16:09:25 -422.996252 7.121566 BFGS: 308 16:09:25 -423.316354 7.122655 BFGS: 309 16:09:25 -423.636677 7.122265 BFGS: 310 16:09:25 -423.959029 7.121992 BFGS: 311 16:09:25 -424.284894 7.117013 BFGS: 312 16:09:25 -424.615029 7.109749 BFGS: 313 16:09:25 -424.949688 7.100092 BFGS: 314 16:09:25 -425.288933 7.088043 BFGS: 315 16:09:25 -425.632558 7.073679 BFGS: 316 16:09:25 -425.980449 7.062360 BFGS: 317 16:09:25 -426.331699 7.043706 BFGS: 318 16:09:26 -426.686186 7.024205 BFGS: 319 16:09:26 -427.043223 7.001610 BFGS: 320 16:09:26 -427.402485 6.977472 BFGS: 321 16:09:26 -427.763880 6.953981 BFGS: 322 16:09:26 -428.126336 6.926765 BFGS: 323 16:09:26 -428.489658 6.898471 BFGS: 324 16:09:26 -428.853151 6.869064 BFGS: 325 16:09:26 -429.216455 6.838691 BFGS: 326 16:09:26 -429.579074 6.807413 BFGS: 327 16:09:26 -429.940671 6.775362 BFGS: 328 16:09:26 -430.300963 6.743747 BFGS: 329 16:09:26 -430.659640 6.710548 BFGS: 330 16:09:26 -431.016455 6.795408 BFGS: 331 16:09:26 -431.371262 6.885071 BFGS: 332 16:09:26 -431.723906 6.975321 BFGS: 333 16:09:26 -432.074321 7.065640 BFGS: 334 16:09:26 -432.422453 7.156033 BFGS: 335 16:09:26 -432.768319 7.247215 BFGS: 336 16:09:26 -433.112237 7.336518 BFGS: 337 16:09:26 -433.454338 7.421119 BFGS: 338 16:09:26 -433.794109 7.508860 BFGS: 339 16:09:26 -434.131957 7.598610 BFGS: 340 16:09:26 -434.467913 7.682063 BFGS: 341 16:09:26 -434.801730 7.766958 BFGS: 342 16:09:26 -435.133819 7.851394 BFGS: 343 16:09:26 -435.464014 7.934827 BFGS: 344 16:09:26 -435.792755 8.017143 BFGS: 345 16:09:27 -436.120135 8.097486 BFGS: 346 16:09:27 -436.446213 8.178300 BFGS: 347 16:09:27 -436.771010 8.257363 BFGS: 348 16:09:27 -437.094853 8.332465 BFGS: 349 16:09:27 -437.417626 8.407993 BFGS: 350 16:09:27 -437.739945 8.483990 BFGS: 351 16:09:27 -438.061021 8.556716 BFGS: 352 16:09:27 -438.381417 8.626359 BFGS: 353 16:09:27 -438.701074 8.695930 BFGS: 354 16:09:27 -439.020129 8.763205 BFGS: 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16:10:22 -1038.866745 17.996482 BFGS: 1044 16:10:22 -1039.795885 17.703409 BFGS: 1045 16:10:23 -1040.690088 17.423850 BFGS: 1046 16:10:23 -1041.573353 17.138773 BFGS: 1047 16:10:23 -1042.426514 16.867340 BFGS: 1048 16:10:23 -1043.273484 16.583237 BFGS: 1049 16:10:23 -1044.047777 16.352733 BFGS: 1050 16:10:23 -1044.884644 16.049552 BFGS: 1051 16:10:23 -1045.637880 15.806886 BFGS: 1052 16:10:23 -1046.430942 15.513607 BFGS: 1053 16:10:24 -1047.155488 15.269865 BFGS: 1054 16:10:24 -1047.906843 14.986440 BFGS: 1055 16:10:24 -1048.603662 14.741736 BFGS: 1056 16:10:24 -1049.316376 14.466987 BFGS: 1057 16:10:24 -1049.985836 14.221809 BFGS: 1058 16:10:24 -1050.663033 13.954223 BFGS: 1059 16:10:24 -1051.305340 13.709197 BFGS: 1060 16:10:24 -1051.949744 13.447358 BFGS: 1061 16:10:24 -1052.565223 13.202980 BFGS: 1062 16:10:24 -1053.179071 12.945717 BFGS: 1063 16:10:24 -1053.768776 12.725488 BFGS: 1064 16:10:24 -1054.355839 12.484179 BFGS: 1065 16:10:25 -1054.925128 12.245270 BFGS: 1066 16:10:25 -1055.485726 11.991398 BFGS: 1067 16:10:25 -1056.025772 11.749097 BFGS: 1068 16:10:25 -1056.558937 11.500988 BFGS: 1069 16:10:25 -1057.074476 11.271578 BFGS: 1070 16:10:25 -1057.585635 11.022185 BFGS: 1071 16:10:25 -1058.074415 10.787692 BFGS: 1072 16:10:25 -1058.559438 10.571193 BFGS: 1073 16:10:26 -1059.034163 10.323383 BFGS: 1074 16:10:26 -1059.495378 10.081011 BFGS: 1075 16:10:26 -1059.943181 9.842822 BFGS: 1076 16:10:26 -1060.383592 9.600315 BFGS: 1077 16:10:26 -1060.797714 9.386564 BFGS: 1078 16:10:26 -1061.225472 9.127838 BFGS: 1079 16:10:26 -1061.623877 8.909461 BFGS: 1080 16:10:27 -1062.030981 8.647473 BFGS: 1081 16:10:27 -1062.408793 8.438150 BFGS: 1082 16:10:27 -1062.796666 8.200622 BFGS: 1083 16:10:27 -1063.161349 7.959588 BFGS: 1084 16:10:27 -1063.523158 7.709245 BFGS: 1085 16:10:27 -1063.864986 7.493079 BFGS: 1086 16:10:28 -1064.209733 7.248074 BFGS: 1087 16:10:28 -1064.536939 7.003107 BFGS: 1088 16:10:28 -1064.857062 6.754855 BFGS: 1089 16:10:28 -1065.163284 6.515147 BFGS: 1090 16:10:28 -1065.464328 6.262955 BFGS: 1091 16:10:28 -1065.749849 6.029226 BFGS: 1092 16:10:28 -1066.032869 5.773934 BFGS: 1093 16:10:28 -1066.299966 5.539543 BFGS: 1094 16:10:28 -1066.564801 5.284605 BFGS: 1095 16:10:29 -1066.811048 5.058657 BFGS: 1096 16:10:29 -1067.059985 4.795088 BFGS: 1097 16:10:29 -1067.290546 4.561786 BFGS: 1098 16:10:29 -1067.520617 4.299600 BFGS: 1099 16:10:29 -1067.735945 4.072654 BFGS: 1100 16:10:29 -1067.950169 3.799672 BFGS: 1101 16:10:29 -1068.147999 3.555966 BFGS: 1102 16:10:30 -1068.342147 3.293113 BFGS: 1103 16:10:30 -1068.523962 3.043968 BFGS: 1104 16:10:30 -1068.700551 2.781411 BFGS: 1105 16:10:30 -1068.866200 2.528939 BFGS: 1106 16:10:30 -1069.025011 2.474182 BFGS: 1107 16:10:30 -1069.174948 2.464377 BFGS: 1108 16:10:30 -1069.318334 2.451402 BFGS: 1109 16:10:30 -1069.453757 2.440770 BFGS: 1110 16:10:30 -1069.582401 2.432114 BFGS: 1111 16:10:31 -1069.702558 2.421100 BFGS: 1112 16:10:31 -1069.814901 2.408931 BFGS: 1113 16:10:31 -1069.919388 2.397006 BFGS: 1114 16:10:31 -1070.017482 2.383092 BFGS: 1115 16:10:31 -1070.108065 2.369951 BFGS: 1116 16:10:31 -1070.192837 2.354755 BFGS: 1117 16:10:31 -1070.270793 2.340231 BFGS: 1118 16:10:32 -1070.343753 2.323391 BFGS: 1119 16:10:32 -1070.410995 2.308218 BFGS: 1120 16:10:32 -1070.473979 2.289943 BFGS: 1121 16:10:32 -1070.533601 2.270660 BFGS: 1122 16:10:32 -1070.590802 2.249854 BFGS: 1123 16:10:32 -1070.647017 2.232980 BFGS: 1124 16:10:32 -1070.704617 2.499525 BFGS: 1125 16:10:32 -1070.764366 2.751794 BFGS: 1126 16:10:32 -1070.832007 3.028068 BFGS: 1127 16:10:33 -1070.906943 3.279933 BFGS: 1128 16:10:33 -1070.998435 3.553999 BFGS: 1129 16:10:33 -1071.105962 3.805497 BFGS: 1130 16:10:33 -1071.244525 4.082459 BFGS: 1131 16:10:33 -1071.408372 4.306645 BFGS: 1132 16:10:33 -1071.638325 4.579811 BFGS: 1133 16:10:33 -1071.922051 4.777207 BFGS: 1134 16:10:33 -1072.383981 5.028434 BFGS: 1135 16:10:33 -1072.998407 5.007288 BFGS: 1136 16:10:33 -1073.683443 4.678878 BFGS: 1137 16:10:33 -1073.984048 4.204327 BFGS: 1138 16:10:34 -1074.160725 3.811749 BFGS: 1139 16:10:34 -1074.310265 3.473764 BFGS: 1140 16:10:34 -1074.442198 3.114751 BFGS: 1141 16:10:34 -1074.558117 2.798329 BFGS: 1142 16:10:34 -1074.662710 2.457872 BFGS: 1143 16:10:34 -1074.753185 2.206970 BFGS: 1144 16:10:34 -1074.835639 1.842627 BFGS: 1145 16:10:34 -1074.901479 1.544142 BFGS: 1146 16:10:34 -1074.956214 1.221263 BFGS: 1147 16:10:34 -1074.997839 0.915524 BFGS: 1148 16:10:34 -1075.027465 0.597748 BFGS: 1149 16:10:35 -1075.044456 0.310221 BFGS: 1150 16:10:35 -1075.049815 0.021856 BFGS: 1151 16:10:35 -1075.049842 0.020749 BFGS: 1152 16:10:35 -1075.049874 0.017204 BFGS: 1153 16:10:35 -1075.049882 0.005028 BFGS: 1154 16:10:35 -1075.049882 0.000924 BFGS: 1155 16:10:35 -1075.049883 0.000485 BFGS: 1156 16:10:35 -1075.049883 0.000233 BFGS: 1157 16:10:35 -1075.049883 0.000061 BFGS: 1158 16:10:36 -1075.049883 0.000012 BFGS: 1159 16:10:36 -1075.049883 0.000003 BFGS: 1160 16:10:36 -1075.049883 0.000001 BFGS: 1161 16:10:36 -1075.049883 0.000000 BFGS: 1162 16:10:36 -1075.049883 0.000000 BFGS: 1163 16:10:36 -1075.049883 0.000000 BFGS: 1164 16:10:36 -1075.049883 0.000000 Minimization converged after 1164 steps. Maximum force component: 5.7847915371192675e-09 eV/Angstrom Maximum stress component: 4.052151967597881e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.93618554e-33] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.48198987e-01 8.58840431e-17 0.00000000e+00] [1.51801013e-01 5.00000000e-01 5.00000000e-01] [3.48198987e-01 5.00000000e-01 1.86435585e-35] [6.51801013e-01 8.58840431e-17 5.00000000e-01] [1.51801013e-01 8.58840431e-17 1.21132971e-35] [8.48198987e-01 5.00000000e-01 5.00000000e-01] [6.51801013e-01 5.00000000e-01 2.17112888e-35] [3.48198987e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 1.74695926e-01 2.50000000e-01] [7.50000000e-01 3.25304074e-01 7.50000000e-01] [7.50000000e-01 6.74695926e-01 2.50000000e-01] [2.50000000e-01 8.25304074e-01 7.50000000e-01] [7.50000000e-01 8.25304074e-01 7.50000000e-01] [2.50000000e-01 6.74695926e-01 2.50000000e-01] [2.50000000e-01 3.25304074e-01 7.50000000e-01] [7.50000000e-01 1.74695926e-01 2.50000000e-01] [1.00000000e+00 6.80684796e-01 4.31869943e-01] [1.00000000e+00 8.19315204e-01 9.31869943e-01] [1.00000000e+00 1.80684796e-01 6.81300572e-02] [1.00000000e+00 3.19315204e-01 5.68130057e-01] [5.00000000e-01 1.80684796e-01 4.31869943e-01] [5.00000000e-01 3.19315204e-01 9.31869943e-01] [5.00000000e-01 6.80684796e-01 6.81300572e-02] [5.00000000e-01 8.19315204e-01 5.68130057e-01] [7.50298854e-01 7.53099496e-02 6.40965313e-01] [2.49701146e-01 4.24690050e-01 1.40965313e-01] [2.49701146e-01 5.75309950e-01 8.59034687e-01] [7.50298854e-01 9.24690050e-01 3.59034687e-01] [2.50298854e-01 5.75309950e-01 6.40965313e-01] [7.49701146e-01 9.24690050e-01 1.40965313e-01] [7.49701146e-01 7.53099496e-02 8.59034687e-01] [2.50298854e-01 4.24690050e-01 3.59034687e-01] [2.49701146e-01 9.24690050e-01 3.59034687e-01] [7.50298854e-01 5.75309950e-01 8.59034687e-01] [7.50298854e-01 4.24690050e-01 1.40965313e-01] [2.49701146e-01 7.53099496e-02 6.40965313e-01] [7.49701146e-01 4.24690050e-01 3.59034687e-01] [2.50298854e-01 7.53099496e-02 8.59034687e-01] [2.50298854e-01 9.24690050e-01 1.40965313e-01] [7.49701146e-01 5.75309950e-01 6.40965313e-01]] cellpar = Cell([[4.115725586381412, 1.4048496353976955e-35, 0.0], [-1.3441788847781046e-35, 4.741828021316034, 0.0], [0.0, 0.0, 11.139070045382296]]) forces = [[ 3.24673501e-29 2.99251420e-29 3.51487075e-29] [-7.79216403e-29 -1.19700568e-28 -6.15102382e-29] [ 4.13544367e-64 -1.45885067e-28 0.00000000e+00] [ 2.54488841e-64 -8.97754259e-29 -8.78717688e-29] [ 1.03895520e-28 2.99251420e-29 9.66589457e-29] [ 7.79216403e-29 -2.09475994e-28 -8.78717688e-30] [-5.19477602e-29 5.98502839e-29 7.02974150e-29] [-5.08977682e-64 1.79550852e-28 -5.27230613e-29] [-3.79443440e-09 -1.29518105e-44 -7.02974150e-29] [ 3.79443440e-09 -2.99251420e-29 3.51487075e-29] [-3.79443440e-09 -1.29518105e-44 -7.02974150e-29] [ 3.79443440e-09 -2.24438565e-29 0.00000000e+00] [ 3.79443440e-09 -5.98502839e-29 0.00000000e+00] [-3.79443440e-09 2.99251420e-29 3.51487075e-29] [ 3.79443440e-09 -5.98502839e-29 0.00000000e+00] [-3.79443440e-09 2.24438565e-29 7.02974150e-29] [-2.92206151e-29 5.78479154e-09 0.00000000e+00] [-9.74020504e-30 -5.78479154e-09 -5.27230613e-29] [ 3.24673501e-30 5.78479154e-09 0.00000000e+00] [-1.62336751e-29 -5.78479154e-09 5.27230613e-29] [-3.24673501e-30 -5.78479154e-09 0.00000000e+00] [-1.94804101e-29 5.78479154e-09 0.00000000e+00] [ 9.74020504e-30 -5.78479154e-09 6.15102382e-29] [-8.11683753e-30 5.78479154e-09 0.00000000e+00] [ 5.65191464e-45 -1.99381254e-09 -3.19281491e-09] [-5.65191464e-45 1.99381254e-09 -3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 3.19281491e-09] [-5.65191464e-45 1.99381254e-09 3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 -3.19281491e-09] [-5.65191464e-45 1.99381254e-09 -3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 3.19281491e-09] [-5.65191464e-45 1.99381254e-09 3.19281491e-09] [-4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 -1.18691037e-09]] stress = [-4.05215197e-10 1.30655993e-10 2.59402211e-10 0.00000000e+00 0.00000000e+00 -6.31579827e-34] energy per atom = -22.396872554827805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0