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 15:07:24 -177.706471 24.995603 BFGS: 1 15:07:24 -188.226345 23.404664 BFGS: 2 15:07:24 -199.159100 21.876226 BFGS: 3 15:07:24 -210.968089 20.141193 BFGS: 4 15:07:24 -223.462841 18.550392 BFGS: 5 15:07:24 -235.439656 18.914486 BFGS: 6 15:07:25 -248.344450 17.225505 BFGS: 7 15:07:25 -260.473117 16.580175 BFGS: 8 15:07:25 -271.333310 14.646967 BFGS: 9 15:07:25 -282.067911 12.766676 BFGS: 10 15:07:25 -291.378576 10.381918 BFGS: 11 15:07:25 -299.145541 7.790838 BFGS: 12 15:07:25 -304.931673 5.060032 BFGS: 13 15:07:25 -308.537296 2.366531 BFGS: 14 15:07:25 -310.014851 3.020701 BFGS: 15 15:07:25 -310.219580 3.365908 BFGS: 16 15:07:25 -310.660997 3.866715 BFGS: 17 15:07:25 -311.037222 4.110651 BFGS: 18 15:07:25 -311.396961 4.260683 BFGS: 19 15:07:25 -311.748716 4.373765 BFGS: 20 15:07:25 -312.092096 4.466316 BFGS: 21 15:07:25 -312.430176 4.544422 BFGS: 22 15:07:25 -312.764824 4.611515 BFGS: 23 15:07:25 -313.096190 4.665947 BFGS: 24 15:07:25 -313.425388 4.702556 BFGS: 25 15:07:25 -313.752654 4.727803 BFGS: 26 15:07:25 -314.078717 4.731420 BFGS: 27 15:07:25 -314.403353 4.717037 BFGS: 28 15:07:25 -314.727482 4.682137 BFGS: 29 15:07:25 -315.052047 4.631365 BFGS: 30 15:07:25 -315.379080 4.570464 BFGS: 31 15:07:25 -315.707945 4.496167 BFGS: 32 15:07:25 -316.041516 4.411878 BFGS: 33 15:07:25 -316.380121 4.321156 BFGS: 34 15:07:25 -316.724518 4.226004 BFGS: 35 15:07:25 -317.075238 4.127989 BFGS: 36 15:07:25 -317.432571 4.028307 BFGS: 37 15:07:26 -317.796595 4.099518 BFGS: 38 15:07:26 -318.167205 4.197817 BFGS: 39 15:07:26 -318.544160 4.282823 BFGS: 40 15:07:26 -318.927401 4.354533 BFGS: 41 15:07:26 -319.315338 4.414742 BFGS: 42 15:07:26 -319.709841 4.457668 BFGS: 43 15:07:26 -320.108237 4.493906 BFGS: 44 15:07:26 -320.512416 4.514612 BFGS: 45 15:07:26 -320.919707 4.528276 BFGS: 46 15:07:26 -321.330817 4.533260 BFGS: 47 15:07:26 -321.743744 4.524209 BFGS: 48 15:07:26 -322.157903 4.504760 BFGS: 49 15:07:26 -322.573013 4.473605 BFGS: 50 15:07:26 -322.988063 4.432238 BFGS: 51 15:07:26 -323.403730 4.383711 BFGS: 52 15:07:26 -323.817675 4.324344 BFGS: 53 15:07:26 -324.230273 4.254808 BFGS: 54 15:07:26 -324.640454 4.176677 BFGS: 55 15:07:26 -325.047832 4.091843 BFGS: 56 15:07:26 -325.451740 4.000083 BFGS: 57 15:07:26 -325.851252 3.903974 BFGS: 58 15:07:26 -326.246198 3.804625 BFGS: 59 15:07:26 -326.634964 3.707305 BFGS: 60 15:07:26 -327.019137 3.607268 BFGS: 61 15:07:26 -327.396200 3.515481 BFGS: 62 15:07:27 -327.767815 3.428615 BFGS: 63 15:07:27 -328.132443 3.355530 BFGS: 64 15:07:27 -328.491629 3.295527 BFGS: 65 15:07:27 -328.844574 3.255987 BFGS: 66 15:07:27 -329.192995 3.237618 BFGS: 67 15:07:27 -329.536712 3.245957 BFGS: 68 15:07:27 -329.877744 3.281978 BFGS: 69 15:07:27 -330.216740 3.349757 BFGS: 70 15:07:27 -330.555626 3.448835 BFGS: 71 15:07:27 -330.896184 3.578889 BFGS: 72 15:07:28 -331.238488 3.739080 BFGS: 73 15:07:28 -331.583651 3.930597 BFGS: 74 15:07:28 -331.939714 4.150673 BFGS: 75 15:07:28 -332.308563 4.392534 BFGS: 76 15:07:28 -332.701422 4.665278 BFGS: 77 15:07:28 -333.124431 4.952291 BFGS: 78 15:07:28 -333.594828 5.278739 BFGS: 79 15:07:28 -334.125836 5.612938 BFGS: 80 15:07:28 -334.749743 6.016650 BFGS: 81 15:07:29 -335.490919 6.402165 BFGS: 82 15:07:29 -336.401412 6.904387 BFGS: 83 15:07:29 -337.547493 7.366578 BFGS: 84 15:07:29 -339.021355 7.998403 BFGS: 85 15:07:29 -340.953450 8.872859 BFGS: 86 15:07:29 -343.431375 10.072949 BFGS: 87 15:07:29 -346.372619 10.099764 BFGS: 88 15:07:30 -348.729699 10.252903 BFGS: 89 15:07:30 -349.471551 9.164010 BFGS: 90 15:07:30 -351.318478 8.548465 BFGS: 91 15:07:30 -353.288498 8.143219 BFGS: 92 15:07:30 -355.097378 7.622201 BFGS: 93 15:07:31 -356.752940 7.248212 BFGS: 94 15:07:31 -358.213828 6.842869 BFGS: 95 15:07:31 -359.497116 6.514319 BFGS: 96 15:07:31 -360.609648 6.183748 BFGS: 97 15:07:31 -361.580716 5.888485 BFGS: 98 15:07:32 -362.433573 5.613187 BFGS: 99 15:07:32 -363.191194 5.355713 BFGS: 100 15:07:32 -363.874916 5.115934 BFGS: 101 15:07:32 -364.501160 4.891033 BFGS: 102 15:07:32 -365.082979 4.679984 BFGS: 103 15:07:32 -365.630409 4.480982 BFGS: 104 15:07:32 -366.150330 4.356990 BFGS: 105 15:07:32 -366.649476 4.486307 BFGS: 106 15:07:33 -367.131196 4.602418 BFGS: 107 15:07:33 -367.598890 4.707245 BFGS: 108 15:07:33 -368.054948 4.806436 BFGS: 109 15:07:33 -368.501171 4.892886 BFGS: 110 15:07:33 -368.938502 4.972383 BFGS: 111 15:07:33 -369.368397 5.045242 BFGS: 112 15:07:33 -369.791492 5.112210 BFGS: 113 15:07:33 -370.208640 5.179516 BFGS: 114 15:07:34 -370.620052 5.236401 BFGS: 115 15:07:34 -371.025972 5.288932 BFGS: 116 15:07:34 -371.426855 5.337344 BFGS: 117 15:07:34 -371.822809 5.381976 BFGS: 118 15:07:34 -372.214866 5.440106 BFGS: 119 15:07:34 -372.601121 5.478409 BFGS: 120 15:07:34 -372.983215 5.513358 BFGS: 121 15:07:34 -373.360659 5.545456 BFGS: 122 15:07:35 -373.733632 5.574741 BFGS: 123 15:07:35 -374.102062 5.601399 BFGS: 124 15:07:35 -374.465953 5.625544 BFGS: 125 15:07:35 -374.825271 5.647301 BFGS: 126 15:07:35 -375.179989 5.666774 BFGS: 127 15:07:35 -375.530073 5.684063 BFGS: 128 15:07:35 -375.875487 5.699258 BFGS: 129 15:07:35 -376.216198 5.712442 BFGS: 130 15:07:35 -376.552220 5.723972 BFGS: 131 15:07:35 -376.883664 5.733681 BFGS: 132 15:07:36 -377.210934 5.741357 BFGS: 133 15:07:36 -377.533108 5.747577 BFGS: 134 15:07:36 -377.850588 5.752012 BFGS: 135 15:07:36 -378.163163 5.754869 BFGS: 136 15:07:36 -378.470898 5.756129 BFGS: 137 15:07:36 -378.773743 5.755877 BFGS: 138 15:07:37 -379.072576 5.760013 BFGS: 139 15:07:37 -379.366240 5.758267 BFGS: 140 15:07:37 -379.655313 5.754783 BFGS: 141 15:07:37 -379.939507 5.749907 BFGS: 142 15:07:38 -380.218957 5.743595 BFGS: 143 15:07:38 -380.493603 5.735983 BFGS: 144 15:07:38 -380.763498 5.727103 BFGS: 145 15:07:38 -381.028647 5.717031 BFGS: 146 15:07:38 -381.289093 5.705814 BFGS: 147 15:07:38 -381.544867 5.693508 BFGS: 148 15:07:38 -381.796019 5.680162 BFGS: 149 15:07:38 -382.042596 5.665823 BFGS: 150 15:07:38 -382.284730 5.655818 BFGS: 151 15:07:39 -382.522366 5.639970 BFGS: 152 15:07:39 -382.755852 5.630400 BFGS: 153 15:07:39 -382.984876 5.613190 BFGS: 154 15:07:39 -383.209827 5.595021 BFGS: 155 15:07:39 -383.430591 5.576144 BFGS: 156 15:07:40 -383.647365 5.556489 BFGS: 157 15:07:40 -383.860155 5.536187 BFGS: 158 15:07:40 -384.069502 5.523762 BFGS: 159 15:07:40 -384.274728 5.503015 BFGS: 160 15:07:40 -384.476276 5.481648 BFGS: 161 15:07:41 -384.674350 5.459625 BFGS: 162 15:07:41 -384.868961 5.437108 BFGS: 163 15:07:41 -385.060267 5.414093 BFGS: 164 15:07:41 -385.248327 5.390684 BFGS: 165 15:07:41 -385.433279 5.366896 BFGS: 166 15:07:41 -385.615206 5.342805 BFGS: 167 15:07:41 -385.794283 5.318435 BFGS: 168 15:07:41 -385.970449 5.294008 BFGS: 169 15:07:42 -386.143991 5.269284 BFGS: 170 15:07:42 -386.314941 5.244424 BFGS: 171 15:07:42 -386.483470 5.219424 BFGS: 172 15:07:42 -386.649638 5.194382 BFGS: 173 15:07:42 -386.813601 5.169295 BFGS: 174 15:07:42 -386.975433 5.144240 BFGS: 175 15:07:42 -387.135374 5.122699 BFGS: 176 15:07:42 -387.293410 5.097948 BFGS: 177 15:07:42 -387.449601 5.073400 BFGS: 178 15:07:43 -387.604179 5.048940 BFGS: 179 15:07:43 -387.757238 5.024708 BFGS: 180 15:07:43 -387.908920 5.001095 BFGS: 181 15:07:43 -388.059128 4.977738 BFGS: 182 15:07:43 -388.208241 4.954333 BFGS: 183 15:07:43 -388.355570 4.931819 BFGS: 184 15:07:43 -388.502621 4.928922 BFGS: 185 15:07:43 -388.647966 5.004136 BFGS: 186 15:07:43 -388.793095 5.060735 BFGS: 187 15:07:43 -388.936776 5.131762 BFGS: 188 15:07:44 -389.080296 5.186589 BFGS: 189 15:07:44 -389.222830 5.252103 BFGS: 190 15:07:44 -389.364914 5.310882 BFGS: 191 15:07:44 -389.506449 5.369766 BFGS: 192 15:07:44 -389.647612 5.425900 BFGS: 193 15:07:44 -389.788362 5.482036 BFGS: 194 15:07:44 -389.928860 5.535660 BFGS: 195 15:07:44 -390.069545 5.590154 BFGS: 196 15:07:44 -390.210079 5.642464 BFGS: 197 15:07:44 -390.350508 5.693114 BFGS: 198 15:07:45 -390.490844 5.743177 BFGS: 199 15:07:45 -390.631172 5.791785 BFGS: 200 15:07:45 -390.771508 5.839909 BFGS: 201 15:07:45 -390.911937 5.886688 BFGS: 202 15:07:45 -391.052472 5.933072 BFGS: 203 15:07:45 -391.193487 5.975782 BFGS: 204 15:07:45 -391.334293 6.026048 BFGS: 205 15:07:45 -391.475803 6.063835 BFGS: 206 15:07:45 -391.617162 6.112524 BFGS: 207 15:07:45 -391.759231 6.150471 BFGS: 208 15:07:46 -391.901310 6.196986 BFGS: 209 15:07:46 -392.044049 6.235723 BFGS: 210 15:07:46 -392.186965 6.279972 BFGS: 211 15:07:46 -392.330395 6.320349 BFGS: 212 15:07:46 -392.479212 6.365732 BFGS: 213 15:07:46 -392.626481 6.384466 BFGS: 214 15:07:46 -392.773990 6.406242 BFGS: 215 15:07:46 -392.922722 6.422341 BFGS: 216 15:07:46 -393.072012 6.441305 BFGS: 217 15:07:46 -393.222966 6.457038 BFGS: 218 15:07:47 -393.376102 6.475902 BFGS: 219 15:07:47 -393.534271 6.485599 BFGS: 220 15:07:47 -393.695206 6.490628 BFGS: 221 15:07:47 -393.858843 6.506248 BFGS: 222 15:07:47 -394.025289 6.513751 BFGS: 223 15:07:47 -394.194153 6.528166 BFGS: 224 15:07:47 -394.366341 6.535938 BFGS: 225 15:07:47 -394.541617 6.548460 BFGS: 226 15:07:47 -394.720696 6.555599 BFGS: 227 15:07:48 -394.903764 6.563993 BFGS: 228 15:07:48 -395.091198 6.569731 BFGS: 229 15:07:48 -395.282800 6.578066 BFGS: 230 15:07:48 -395.479071 6.582059 BFGS: 231 15:07:48 -395.679959 6.587576 BFGS: 232 15:07:48 -395.885851 6.589642 BFGS: 233 15:07:48 -396.096750 6.592432 BFGS: 234 15:07:48 -396.312950 6.592447 BFGS: 235 15:07:48 -396.534484 6.592627 BFGS: 236 15:07:48 -396.761577 6.590560 BFGS: 237 15:07:49 -396.994272 6.588291 BFGS: 238 15:07:49 -397.232738 6.584191 BFGS: 239 15:07:49 -397.477539 6.579668 BFGS: 240 15:07:49 -397.730678 6.569572 BFGS: 241 15:07:49 -397.989616 6.560913 BFGS: 242 15:07:49 -398.254545 6.551047 BFGS: 243 15:07:49 -398.525488 6.541521 BFGS: 244 15:07:49 -398.802546 6.530833 BFGS: 245 15:07:49 -399.085716 6.520094 BFGS: 246 15:07:49 -399.375181 6.508411 BFGS: 247 15:07:49 -399.671563 6.498349 BFGS: 248 15:07:49 -399.974188 6.482608 BFGS: 249 15:07:50 -400.282747 6.470988 BFGS: 250 15:07:50 -400.597452 6.455714 BFGS: 251 15:07:50 -400.918080 6.442864 BFGS: 252 15:07:50 -401.244712 6.427731 BFGS: 253 15:07:50 -401.577167 6.414020 BFGS: 254 15:07:50 -401.915442 6.398930 BFGS: 255 15:07:50 -402.260061 6.384685 BFGS: 256 15:07:51 -402.610654 6.372614 BFGS: 257 15:07:51 -402.966847 6.354217 BFGS: 258 15:07:51 -403.328208 6.341214 BFGS: 259 15:07:51 -403.697424 6.314448 BFGS: 260 15:07:51 -404.070997 6.304998 BFGS: 261 15:07:51 -404.449593 6.284062 BFGS: 262 15:07:51 -404.832650 6.272787 BFGS: 263 15:07:51 -405.220310 6.256270 BFGS: 264 15:07:52 -405.612247 6.243863 BFGS: 265 15:07:52 -406.008383 6.228225 BFGS: 266 15:07:52 -406.408330 6.215267 BFGS: 267 15:07:52 -406.811946 6.237366 BFGS: 268 15:07:52 -407.218901 6.279338 BFGS: 269 15:07:52 -407.628998 6.320666 BFGS: 270 15:07:52 -408.041932 6.361344 BFGS: 271 15:07:52 -408.457464 6.401243 BFGS: 272 15:07:52 -408.875296 6.440332 BFGS: 273 15:07:53 -409.295160 6.478509 BFGS: 274 15:07:53 -409.716905 6.515480 BFGS: 275 15:07:53 -410.141921 6.553051 BFGS: 276 15:07:53 -410.567606 6.590889 BFGS: 277 15:07:53 -410.994617 6.625360 BFGS: 278 15:07:53 -411.421938 6.662741 BFGS: 279 15:07:53 -411.849553 6.694038 BFGS: 280 15:07:53 -412.276811 6.724359 BFGS: 281 15:07:53 -412.703782 6.752841 BFGS: 282 15:07:54 -413.129865 6.780071 BFGS: 283 15:07:54 -413.555239 6.809460 BFGS: 284 15:07:54 -413.979666 6.833464 BFGS: 285 15:07:54 -414.402281 6.855369 BFGS: 286 15:07:54 -414.821159 6.873872 BFGS: 287 15:07:54 -415.240604 6.893118 BFGS: 288 15:07:54 -415.660263 6.912268 BFGS: 289 15:07:54 -416.079644 6.930995 BFGS: 290 15:07:54 -416.498678 6.959114 BFGS: 291 15:07:55 -416.916445 6.975605 BFGS: 292 15:07:55 -417.333580 6.997550 BFGS: 293 15:07:55 -417.749615 7.022609 BFGS: 294 15:07:55 -418.163399 7.035999 BFGS: 295 15:07:55 -418.574805 7.058516 BFGS: 296 15:07:55 -418.982471 7.069145 BFGS: 297 15:07:55 -419.386336 7.078838 BFGS: 298 15:07:55 -419.785153 7.087409 BFGS: 299 15:07:55 -420.177971 7.094643 BFGS: 300 15:07:56 -420.563473 7.100550 BFGS: 301 15:07:56 -420.940526 7.105128 BFGS: 302 15:07:56 -421.307921 7.108549 BFGS: 303 15:07:56 -421.664881 7.111028 BFGS: 304 15:07:56 -422.011368 7.114149 BFGS: 305 15:07:56 -422.348286 7.115466 BFGS: 306 15:07:56 -422.676481 7.116987 BFGS: 307 15:07:56 -422.999063 7.118231 BFGS: 308 15:07:56 -423.318455 7.118886 BFGS: 309 15:07:57 -423.637591 7.118204 BFGS: 310 15:07:57 -423.958369 7.115705 BFGS: 311 15:07:57 -424.282652 7.113058 BFGS: 312 15:07:57 -424.610702 7.105652 BFGS: 313 15:07:57 -424.943330 7.095986 BFGS: 314 15:07:57 -425.280474 7.084034 BFGS: 315 15:07:57 -425.622094 7.069825 BFGS: 316 15:07:57 -425.968047 7.058703 BFGS: 317 15:07:57 -426.317486 7.040270 BFGS: 318 15:07:58 -426.670284 7.021008 BFGS: 319 15:07:58 -427.025797 6.998664 BFGS: 320 15:07:58 -427.383699 6.974784 BFGS: 321 15:07:58 -427.743865 6.951552 BFGS: 322 15:07:58 -428.105321 6.924591 BFGS: 323 15:07:58 -428.467833 6.896551 BFGS: 324 15:07:58 -428.830706 6.867394 BFGS: 325 15:07:58 -429.193574 6.837265 BFGS: 326 15:07:59 -429.555934 6.806221 BFGS: 327 15:07:59 -429.917436 6.774391 BFGS: 328 15:07:59 -430.277767 6.742985 BFGS: 329 15:07:59 -430.636628 6.709973 BFGS: 330 15:07:59 -430.993741 6.774394 BFGS: 331 15:07:59 -431.348940 6.863363 BFGS: 332 15:07:59 -431.702051 6.953011 BFGS: 333 15:07:59 -432.052990 7.042830 BFGS: 334 15:07:59 -432.401687 7.132818 BFGS: 335 15:08:00 -432.748161 7.223695 BFGS: 336 15:08:00 -433.092842 7.309224 BFGS: 337 15:08:00 -433.435276 7.399324 BFGS: 338 15:08:00 -433.775817 7.486456 BFGS: 339 15:08:00 -434.114219 7.572395 BFGS: 340 15:08:00 -434.450482 7.657173 BFGS: 341 15:08:00 -434.784714 7.743553 BFGS: 342 15:08:00 -435.117274 7.827644 BFGS: 343 15:08:00 -435.447880 7.911694 BFGS: 344 15:08:01 -435.777024 7.993998 BFGS: 345 15:08:01 -436.104749 8.074802 BFGS: 346 15:08:01 -436.431129 8.154379 BFGS: 347 15:08:01 -436.756513 8.233995 BFGS: 348 15:08:01 -437.080415 8.312143 BFGS: 349 15:08:01 -437.403418 8.386102 BFGS: 350 15:08:01 -437.725829 8.463630 BFGS: 351 15:08:01 -438.047041 8.535821 BFGS: 352 15:08:02 -438.367489 8.606391 BFGS: 353 15:08:02 -438.687207 8.675901 BFGS: 354 15:08:02 -439.006269 8.743817 BFGS: 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-1048.774196 14.054821 BFGS: 1372 15:11:08 -1048.774255 14.055277 BFGS: 1373 15:11:09 -1048.774333 14.056583 BFGS: 1374 15:11:09 -1048.774382 14.055351 BFGS: 1375 15:11:09 -1048.774618 14.052126 BFGS: 1376 15:11:09 -1048.775093 14.048290 BFGS: 1377 15:11:10 -1048.776451 14.042344 BFGS: 1378 15:11:10 -1048.779872 14.033714 BFGS: 1379 15:11:10 -1048.788952 14.019214 BFGS: 1380 15:11:10 -1048.812615 13.993265 BFGS: 1381 15:11:10 -1048.874870 13.944056 BFGS: 1382 15:11:11 -1049.015328 13.850395 BFGS: 1383 15:11:11 -1049.214939 13.745359 BFGS: 1384 15:11:11 -1049.468100 13.648242 BFGS: 1385 15:11:11 -1049.769092 14.125007 BFGS: 1386 15:11:12 -1050.108404 14.500607 BFGS: 1387 15:11:12 -1050.479790 14.797142 BFGS: 1388 15:11:12 -1050.877785 15.030084 BFGS: 1389 15:11:13 -1051.298377 15.210208 BFGS: 1390 15:11:13 -1051.738269 15.345496 BFGS: 1391 15:11:13 -1052.194809 15.441949 BFGS: 1392 15:11:13 -1052.665745 15.504278 BFGS: 1393 15:11:13 -1053.149180 15.535601 BFGS: 1394 15:11:14 -1053.637349 15.542307 BFGS: 1395 15:11:14 -1054.140944 15.521677 BFGS: 1396 15:11:14 -1054.651354 15.480521 BFGS: 1397 15:11:15 -1055.169019 15.418252 BFGS: 1398 15:11:15 -1055.691680 15.337738 BFGS: 1399 15:11:15 -1056.218556 15.240072 BFGS: 1400 15:11:15 -1056.748414 15.126876 BFGS: 1401 15:11:15 -1057.280304 14.999346 BFGS: 1402 15:11:16 -1057.813259 14.858676 BFGS: 1403 15:11:16 -1058.346403 14.705901 BFGS: 1404 15:11:16 -1058.878902 14.541981 BFGS: 1405 15:11:16 -1059.409984 14.367778 BFGS: 1406 15:11:17 -1059.938924 14.184077 BFGS: 1407 15:11:17 -1060.465046 13.991588 BFGS: 1408 15:11:17 -1060.987719 13.790955 BFGS: 1409 15:11:17 -1061.506351 13.582760 BFGS: 1410 15:11:17 -1062.020392 13.367529 BFGS: 1411 15:11:18 -1062.529325 13.145736 BFGS: 1412 15:11:18 -1063.032756 12.925720 BFGS: 1413 15:11:18 -1063.532989 12.686457 BFGS: 1414 15:11:18 -1064.023941 12.447042 BFGS: 1415 15:11:19 -1064.508296 12.195862 BFGS: 1416 15:11:19 -1064.986160 11.951986 BFGS: 1417 15:11:19 -1065.455981 11.699129 BFGS: 1418 15:11:19 -1065.917171 11.443766 BFGS: 1419 15:11:19 -1066.365277 11.191779 BFGS: 1420 15:11:20 -1066.810013 10.924671 BFGS: 1421 15:11:20 -1067.245232 10.657800 BFGS: 1422 15:11:20 -1067.673945 10.393438 BFGS: 1423 15:11:20 -1068.097278 10.108915 BFGS: 1424 15:11:20 -1068.504074 9.833679 BFGS: 1425 15:11:21 -1068.902367 9.548544 BFGS: 1426 15:11:21 -1069.289513 9.262428 BFGS: 1427 15:11:21 -1069.666257 8.972557 BFGS: 1428 15:11:21 -1070.032422 8.739757 BFGS: 1429 15:11:22 -1070.382511 8.416188 BFGS: 1430 15:11:22 -1070.723983 8.116552 BFGS: 1431 15:11:22 -1071.056326 7.813564 BFGS: 1432 15:11:22 -1071.377393 7.509086 BFGS: 1433 15:11:23 -1071.686674 7.202240 BFGS: 1434 15:11:23 -1071.983777 6.893263 BFGS: 1435 15:11:23 -1072.268413 6.581950 BFGS: 1436 15:11:24 -1072.540388 6.268469 BFGS: 1437 15:11:24 -1072.799444 5.952657 BFGS: 1438 15:11:24 -1073.045429 5.634690 BFGS: 1439 15:11:25 -1073.278075 5.314361 BFGS: 1440 15:11:25 -1073.497272 4.990284 BFGS: 1441 15:11:25 -1073.701450 4.668284 BFGS: 1442 15:11:25 -1073.892340 4.343827 BFGS: 1443 15:11:26 -1074.070054 4.062043 BFGS: 1444 15:11:26 -1074.233353 3.710534 BFGS: 1445 15:11:26 -1074.382051 3.376300 BFGS: 1446 15:11:26 -1074.517222 3.043951 BFGS: 1447 15:11:27 -1074.638012 2.696557 BFGS: 1448 15:11:27 -1074.743583 2.355980 BFGS: 1449 15:11:27 -1074.833530 2.007397 BFGS: 1450 15:11:27 -1074.908724 1.655140 BFGS: 1451 15:11:28 -1074.967712 1.299890 BFGS: 1452 15:11:28 -1075.011520 0.926266 BFGS: 1453 15:11:28 -1075.038282 0.569237 BFGS: 1454 15:11:28 -1075.048922 0.203804 BFGS: 1455 15:11:28 -1075.049279 0.152025 BFGS: 1456 15:11:29 -1075.049541 0.101919 BFGS: 1457 15:11:29 -1075.049871 0.013873 BFGS: 1458 15:11:29 -1075.049882 0.003678 BFGS: 1459 15:11:29 -1075.049883 0.000494 BFGS: 1460 15:11:29 -1075.049883 0.000234 BFGS: 1461 15:11:29 -1075.049883 0.000043 BFGS: 1462 15:11:29 -1075.049883 0.000011 BFGS: 1463 15:11:29 -1075.049883 0.000002 BFGS: 1464 15:11:30 -1075.049883 0.000000 BFGS: 1465 15:11:30 -1075.049883 0.000000 BFGS: 1466 15:11:30 -1075.049883 0.000000 BFGS: 1467 15:11:30 -1075.049883 0.000000 Minimization converged after 1467 steps. Maximum force component: 3.5370715385820415e-09 eV/Angstrom Maximum stress component: 4.4519905692475375e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.71002593e-32] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.18381212e-32] [8.48198987e-01 8.58840431e-17 0.00000000e+00] [1.51801013e-01 5.00000000e-01 5.00000000e-01] [3.48198987e-01 5.00000000e-01 0.00000000e+00] [6.51801013e-01 8.58840431e-17 5.00000000e-01] [1.51801013e-01 8.58840431e-17 2.32446661e-33] [8.48198987e-01 5.00000000e-01 5.00000000e-01] [6.51801013e-01 5.00000000e-01 7.89208999e-34] [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([[4.115725586432651, 5.373060063373108e-36, 0.0], [-3.26492822506142e-35, 4.741828021320443, 0.0], [0.0, 0.0, 11.139070045313858]]) forces = [[-1.23627563e-63 1.79550852e-28 -1.64759566e-30] [ 1.03895520e-28 -2.69326278e-28 8.78717688e-30] [ 5.19477602e-29 1.79550852e-28 0.00000000e+00] [ 7.79216403e-29 5.98502839e-29 -2.63615306e-29] [-1.03895520e-28 2.39401136e-28 0.00000000e+00] [ 7.79216403e-29 5.98502839e-29 -8.78717688e-30] [-6.73697515e-29 2.05735351e-29 3.51487075e-29] [-4.22075552e-29 -9.72567114e-29 8.78717688e-30] [-1.66292075e-09 -2.17093508e-45 7.02974150e-29] [ 1.66292075e-09 2.17093508e-45 0.00000000e+00] [-1.66292075e-09 -2.17093508e-45 7.02974150e-29] [ 1.66292075e-09 2.17093508e-45 0.00000000e+00] [ 1.66292075e-09 2.17093508e-45 0.00000000e+00] [-1.66292075e-09 -2.17093508e-45 -3.51487075e-29] [ 1.66292075e-09 2.17093508e-45 0.00000000e+00] [-1.66292075e-09 -2.17093508e-45 -3.51487075e-29] [-3.95172961e-45 5.73930601e-10 0.00000000e+00] [ 3.95172961e-45 -5.73930601e-10 1.75743538e-29] [-3.95172961e-45 5.73930601e-10 0.00000000e+00] [-1.21752563e-30 -5.73930601e-10 3.51487075e-29] [ 3.95172961e-45 -5.73930601e-10 0.00000000e+00] [-3.95172961e-45 5.73930601e-10 -3.51487075e-29] [ 8.11683753e-31 -5.73930601e-10 0.00000000e+00] [-3.95172961e-45 5.73930601e-10 -3.51487075e-29] [-2.43540775e-44 3.53707154e-09 -2.97544977e-09] [ 2.43540775e-44 -3.53707154e-09 -2.97544977e-09] [-2.43540775e-44 3.53707154e-09 2.97544977e-09] [ 2.43540775e-44 -3.53707154e-09 2.97544977e-09] [-3.24673501e-30 3.53707154e-09 -2.97544977e-09] [ 8.11683753e-31 -3.53707154e-09 -2.97544977e-09] [-1.62336751e-30 3.53707154e-09 2.97544977e-09] [ 1.62336751e-30 -3.53707154e-09 2.97544977e-09] [ 1.02402120e-10 2.71055149e-10 2.16495250e-09] [-1.02402120e-10 -2.71055149e-10 2.16495250e-09] [-1.02402120e-10 2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 -2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 2.71055149e-10 2.16495250e-09] [-1.02402120e-10 -2.71055149e-10 2.16495250e-09] [-1.02402120e-10 2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 -2.71055149e-10 -2.16495250e-09] [-1.02402120e-10 -2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 -2.71055149e-10 2.16495250e-09] [-1.02402120e-10 2.71055149e-10 2.16495250e-09] [-1.02402120e-10 -2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 2.71055149e-10 -2.16495250e-09] [ 1.02402120e-10 -2.71055149e-10 2.16495250e-09] [-1.02402120e-10 2.71055149e-10 2.16495250e-09]] stress = [ 4.45199057e-10 1.56070281e-10 -2.23786289e-10 0.00000000e+00 0.00000000e+00 -2.02105545e-32] energy per atom = -22.396872554827144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0