element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 09:13:02 -158.831010 21.576147 BFGS: 1 09:13:02 -186.541807 21.671978 BFGS: 2 09:13:03 -203.297604 15.186942 BFGS: 3 09:13:03 -218.385437 12.635300 BFGS: 4 09:13:03 -227.947926 11.872937 BFGS: 5 09:13:03 -236.761849 7.375521 BFGS: 6 09:13:03 -240.895394 6.394750 BFGS: 7 09:13:03 -243.336570 5.663862 BFGS: 8 09:13:03 -245.042646 5.115790 BFGS: 9 09:13:03 -246.391234 4.698912 BFGS: 10 09:13:03 -247.553447 4.374187 BFGS: 11 09:13:03 -248.613376 4.113420 BFGS: 12 09:13:03 -249.614265 3.938612 BFGS: 13 09:13:03 -250.578338 4.173560 BFGS: 14 09:13:03 -251.515986 4.376891 BFGS: 15 09:13:03 -252.430296 4.554581 BFGS: 16 09:13:03 -253.319479 4.710649 BFGS: 17 09:13:03 -254.178517 4.848383 BFGS: 18 09:13:03 -255.001417 4.968911 BFGS: 19 09:13:03 -255.780113 5.074092 BFGS: 20 09:13:03 -256.509268 5.165312 BFGS: 21 09:13:03 -257.186892 5.243973 BFGS: 22 09:13:04 -257.815185 5.311628 BFGS: 23 09:13:04 -258.400189 5.370046 BFGS: 24 09:13:04 -258.950376 5.421165 BFGS: 25 09:13:04 -259.474815 5.466963 BFGS: 26 09:13:04 -259.981701 5.509292 BFGS: 27 09:13:04 -260.477611 5.549733 BFGS: 28 09:13:04 -260.967401 5.589513 BFGS: 29 09:13:04 -261.454467 5.629483 BFGS: 30 09:13:04 -261.941084 5.670131 BFGS: 31 09:13:04 -262.428713 5.711628 BFGS: 32 09:13:04 -262.918217 5.753875 BFGS: 33 09:13:04 -263.410019 5.796550 BFGS: 34 09:13:04 -263.904237 5.839160 BFGS: 35 09:13:04 -264.400813 5.881069 BFGS: 36 09:13:04 -264.899903 5.922977 BFGS: 37 09:13:04 -265.400789 5.961281 BFGS: 38 09:13:04 -265.903500 5.996192 BFGS: 39 09:13:05 -266.407672 6.026580 BFGS: 40 09:13:05 -266.912766 6.051221 BFGS: 41 09:13:05 -267.418116 6.076620 BFGS: 42 09:13:05 -267.921803 6.185764 BFGS: 43 09:13:05 -268.423629 6.489087 BFGS: 44 09:13:05 -268.922500 6.784317 BFGS: 45 09:13:05 -269.416768 7.067955 BFGS: 46 09:13:05 -269.905055 7.340341 BFGS: 47 09:13:05 -270.386958 7.591950 BFGS: 48 09:13:05 -270.861260 7.824932 BFGS: 49 09:13:05 -271.327631 8.037968 BFGS: 50 09:13:05 -271.786235 8.230471 BFGS: 51 09:13:05 -272.237687 8.402592 BFGS: 52 09:13:05 -272.682942 8.555158 BFGS: 53 09:13:05 -273.123137 8.689554 BFGS: 54 09:13:05 -273.559444 8.807557 BFGS: 55 09:13:05 -273.992951 8.911161 BFGS: 56 09:13:06 -274.424593 9.002404 BFGS: 57 09:13:06 -274.855125 9.083243 BFGS: 58 09:13:06 -275.285238 9.161991 BFGS: 59 09:13:06 -275.716027 9.227871 BFGS: 60 09:13:07 -276.147025 9.287942 BFGS: 61 09:13:07 -276.578571 9.343244 BFGS: 62 09:13:07 -277.010817 9.396790 BFGS: 63 09:13:07 -277.443591 9.445594 BFGS: 64 09:13:08 -277.876979 9.491318 BFGS: 65 09:13:08 -278.311028 9.534626 BFGS: 66 09:13:08 -278.746595 9.575844 BFGS: 67 09:13:08 -279.181838 9.619177 BFGS: 68 09:13:08 -279.618140 9.665548 BFGS: 69 09:13:09 -280.054539 9.708123 BFGS: 70 09:13:09 -280.491970 9.746389 BFGS: 71 09:13:09 -280.930156 9.781720 BFGS: 72 09:13:09 -281.368884 9.814623 BFGS: 73 09:13:09 -281.807987 9.845301 BFGS: 74 09:13:10 -282.247319 9.873832 BFGS: 75 09:13:10 -282.686755 9.900222 BFGS: 76 09:13:10 -283.126175 9.924435 BFGS: 77 09:13:10 -283.565464 9.946403 BFGS: 78 09:13:11 -284.004508 9.966037 BFGS: 79 09:13:11 -284.443988 9.988411 BFGS: 80 09:13:11 -284.882369 10.005329 BFGS: 81 09:13:11 -285.320357 10.019623 BFGS: 82 09:13:11 -285.757837 10.030579 BFGS: 83 09:13:11 -286.194606 10.038243 BFGS: 84 09:13:12 -286.630480 10.042579 BFGS: 85 09:13:12 -287.065284 10.043509 BFGS: 86 09:13:12 -287.498852 10.040924 BFGS: 87 09:13:12 -287.931020 10.034702 BFGS: 88 09:13:12 -288.361627 10.024703 BFGS: 89 09:13:13 -288.790514 10.010780 BFGS: 90 09:13:13 -289.217526 9.992776 BFGS: 91 09:13:13 -289.642508 9.970528 BFGS: 92 09:13:13 -290.065311 9.943867 BFGS: 93 09:13:13 -290.485788 9.912619 BFGS: 94 09:13:14 -290.903800 9.876606 BFGS: 95 09:13:14 -291.319216 9.835644 BFGS: 96 09:13:14 -291.732020 9.789542 BFGS: 97 09:13:14 -292.141690 9.741342 BFGS: 98 09:13:15 -292.548705 9.686137 BFGS: 99 09:13:15 -292.952965 9.627877 BFGS: 100 09:13:15 -293.354503 9.559851 BFGS: 101 09:13:15 -293.752913 9.485239 BFGS: 102 09:13:15 -294.148147 9.404033 BFGS: 103 09:13:16 -294.540178 9.316067 BFGS: 104 09:13:16 -294.929317 9.217890 BFGS: 105 09:13:16 -295.314661 9.117747 BFGS: 106 09:13:16 -295.697089 9.009500 BFGS: 107 09:13:16 -296.076582 8.893043 BFGS: 108 09:13:17 -296.453170 8.768196 BFGS: 109 09:13:17 -296.826921 8.634717 BFGS: 110 09:13:17 -297.197926 8.492311 BFGS: 111 09:13:17 -297.566298 8.340644 BFGS: 112 09:13:17 -297.932160 8.179348 BFGS: 113 09:13:18 -298.295642 8.008027 BFGS: 114 09:13:18 -298.656874 7.826259 BFGS: 115 09:13:18 -299.015981 7.633604 BFGS: 116 09:13:18 -299.373081 7.429605 BFGS: 117 09:13:18 -299.728275 7.213796 BFGS: 118 09:13:19 -300.081651 6.985703 BFGS: 119 09:13:19 -300.433275 6.744854 BFGS: 120 09:13:19 -300.783192 6.490790 BFGS: 121 09:13:19 -301.131425 6.223073 BFGS: 122 09:13:19 -301.477973 5.941305 BFGS: 123 09:13:20 -301.822817 5.645147 BFGS: 124 09:13:20 -302.165920 5.334347 BFGS: 125 09:13:20 -302.507231 5.008782 BFGS: 126 09:13:20 -302.846691 4.668517 BFGS: 127 09:13:20 -303.184244 4.313889 BFGS: 128 09:13:21 -303.519907 3.941514 BFGS: 129 09:13:21 -303.852105 3.568573 BFGS: 130 09:13:21 -304.183128 3.182015 BFGS: 131 09:13:21 -304.511533 2.793878 BFGS: 132 09:13:21 -304.838642 2.405703 BFGS: 133 09:13:22 -305.164478 2.031744 BFGS: 134 09:13:22 -305.489497 1.966188 BFGS: 135 09:13:22 -305.812283 2.162287 BFGS: 136 09:13:22 -306.134831 2.377348 BFGS: 137 09:13:22 -306.457548 2.611951 BFGS: 138 09:13:22 -306.780983 2.863611 BFGS: 139 09:13:23 -307.105799 3.131562 BFGS: 140 09:13:23 -307.432769 3.415187 BFGS: 141 09:13:23 -307.762719 3.714033 BFGS: 142 09:13:23 -308.096435 4.027793 BFGS: 143 09:13:23 -308.434356 4.501654 BFGS: 144 09:13:24 -308.771114 5.145196 BFGS: 145 09:13:24 -309.109333 5.820550 BFGS: 146 09:13:24 -309.455594 6.544431 BFGS: 147 09:13:24 -309.810289 7.313071 BFGS: 148 09:13:24 -310.178607 8.139191 BFGS: 149 09:13:25 -310.566764 9.025272 BFGS: 150 09:13:25 -310.982893 9.985310 BFGS: 151 09:13:25 -311.438164 11.039777 BFGS: 152 09:13:25 -311.945048 12.200343 BFGS: 153 09:13:25 -312.521299 13.482960 BFGS: 154 09:13:26 -313.190483 14.903850 BFGS: 155 09:13:26 -313.982777 16.477068 BFGS: 156 09:13:26 -314.932294 18.208785 BFGS: 157 09:13:26 -316.062856 20.084751 BFGS: 158 09:13:26 -317.344357 22.044303 BFGS: 159 09:13:27 -318.602690 23.926147 BFGS: 160 09:13:27 -319.531766 25.467258 BFGS: 161 09:13:27 -319.954864 26.096523 BFGS: 162 09:13:27 -320.242859 25.233554 BFGS: 163 09:13:27 -320.513032 23.950414 BFGS: 164 09:13:28 -320.741381 22.730699 BFGS: 165 09:13:28 -320.932386 21.701264 BFGS: 166 09:13:28 -321.103108 20.845718 BFGS: 167 09:13:28 -321.265469 20.129247 BFGS: 168 09:13:28 -321.426210 19.518393 BFGS: 169 09:13:29 -321.588720 18.985498 BFGS: 170 09:13:29 -321.754490 18.509194 BFGS: 171 09:13:29 -321.923987 18.073423 BFGS: 172 09:13:29 -322.097328 17.666176 BFGS: 173 09:13:29 -322.273640 17.277460 BFGS: 174 09:13:29 -322.452729 16.900519 BFGS: 175 09:13:30 -322.634105 16.531182 BFGS: 176 09:13:30 -322.817099 16.166021 BFGS: 177 09:13:30 -323.001670 15.805545 BFGS: 178 09:13:30 -323.190252 15.446726 BFGS: 179 09:13:30 -323.379877 15.087976 BFGS: 180 09:13:30 -323.570193 14.727608 BFGS: 181 09:13:31 -323.761047 14.365310 BFGS: 182 09:13:31 -323.952341 14.001072 BFGS: 183 09:13:31 -324.144037 13.632140 BFGS: 184 09:13:31 -324.337393 13.263954 BFGS: 185 09:13:31 -324.530793 12.895441 BFGS: 186 09:13:31 -324.724415 12.525929 BFGS: 187 09:13:32 -324.918217 12.155626 BFGS: 188 09:13:32 -325.112139 11.931990 BFGS: 189 09:13:32 -325.306123 11.932450 BFGS: 190 09:13:32 -325.500109 11.932592 BFGS: 191 09:13:32 -325.694036 11.932401 BFGS: 192 09:13:32 -325.887848 11.931862 BFGS: 193 09:13:33 -326.082243 11.930960 BFGS: 194 09:13:33 -326.275838 11.928656 BFGS: 195 09:13:33 -326.469400 11.926894 BFGS: 196 09:13:33 -326.662632 11.924810 BFGS: 197 09:13:33 -326.855452 11.922308 BFGS: 198 09:13:33 -327.047802 11.919358 BFGS: 199 09:13:34 -327.239627 11.915938 BFGS: 200 09:13:34 -327.430872 11.912025 BFGS: 201 09:13:34 -327.621485 11.907593 BFGS: 202 09:13:34 -327.811416 11.902615 BFGS: 203 09:13:34 -328.000616 11.897065 BFGS: 204 09:13:34 -328.189039 11.890912 BFGS: 205 09:13:35 -328.376641 11.884126 BFGS: 206 09:13:35 -328.563383 11.876674 BFGS: 207 09:13:35 -328.749225 11.868519 BFGS: 208 09:13:35 -328.934135 11.859626 BFGS: 209 09:13:35 -329.118081 11.849954 BFGS: 210 09:13:36 -329.301037 11.839462 BFGS: 211 09:13:36 -329.482981 11.828105 BFGS: 212 09:13:36 -329.663895 11.815836 BFGS: 213 09:13:36 -329.843765 11.802605 BFGS: 214 09:13:36 -330.022583 11.788359 BFGS: 215 09:13:36 -330.200347 11.773041 BFGS: 216 09:13:37 -330.377059 11.756593 BFGS: 217 09:13:37 -330.552727 11.738950 BFGS: 218 09:13:37 -330.727366 11.720046 BFGS: 219 09:13:37 -330.900995 11.699810 BFGS: 220 09:13:37 -331.073641 11.678166 BFGS: 221 09:13:37 -331.245337 11.655036 BFGS: 222 09:13:38 -331.416122 11.630334 BFGS: 223 09:13:38 -331.586042 11.603973 BFGS: 224 09:13:38 -331.755149 11.575858 BFGS: 225 09:13:38 -331.923500 11.545891 BFGS: 226 09:13:38 -332.091162 11.513968 BFGS: 227 09:13:38 -332.258204 11.479978 BFGS: 228 09:13:39 -332.424703 11.443806 BFGS: 229 09:13:39 -332.590742 11.405330 BFGS: 230 09:13:39 -332.756883 11.364425 BFGS: 231 09:13:39 -332.922476 11.320596 BFGS: 232 09:13:39 -333.088060 11.274578 BFGS: 233 09:13:39 -333.253560 11.640958 BFGS: 234 09:13:40 -333.419189 12.034170 BFGS: 235 09:13:40 -333.584916 12.425835 BFGS: 236 09:13:40 -333.750854 12.815280 BFGS: 237 09:13:40 -333.917113 13.201881 BFGS: 238 09:13:40 -334.083800 13.585064 BFGS: 239 09:13:40 -334.251025 13.964301 BFGS: 240 09:13:41 -334.418894 14.339103 BFGS: 241 09:13:41 -334.587512 14.709022 BFGS: 242 09:13:41 -334.756984 15.073646 BFGS: 243 09:13:41 -334.927411 15.432598 BFGS: 244 09:13:41 -335.098928 15.782442 BFGS: 245 09:13:41 -335.270860 16.129869 BFGS: 246 09:13:42 -335.444562 16.470584 BFGS: 247 09:13:42 -335.619771 16.802269 BFGS: 248 09:13:42 -335.795905 17.129994 BFGS: 249 09:13:42 -335.974548 17.450256 BFGS: 250 09:13:42 -336.152865 17.764334 BFGS: 251 09:13:42 -336.333777 18.070267 BFGS: 252 09:13:43 -336.516398 18.368274 BFGS: 253 09:13:43 -336.700816 18.658149 BFGS: 254 09:13:43 -336.887105 18.939694 BFGS: 255 09:13:43 -337.075339 19.212703 BFGS: 256 09:13:43 -337.265600 19.476957 BFGS: 257 09:13:44 -337.457973 19.732223 BFGS: 258 09:13:44 -337.652549 19.978246 BFGS: 259 09:13:44 -337.849625 20.212098 BFGS: 260 09:13:44 -338.048870 20.440354 BFGS: 261 09:13:44 -338.250698 20.658337 BFGS: 262 09:13:44 -338.455230 20.865682 BFGS: 263 09:13:45 -338.662844 21.064043 BFGS: 264 09:13:45 -338.873574 21.248863 BFGS: 265 09:13:45 -339.087570 21.420986 BFGS: 266 09:13:45 -339.304767 21.581631 BFGS: 267 09:13:45 -339.520971 21.725495 BFGS: 268 09:13:45 -339.736388 21.852341 BFGS: 269 09:13:46 -339.951247 21.961991 BFGS: 270 09:13:46 -340.165797 22.054348 BFGS: 271 09:13:46 -340.380295 22.129398 BFGS: 272 09:13:46 -340.595006 22.187217 BFGS: 273 09:13:46 -340.810194 22.227977 BFGS: 274 09:13:46 -341.026113 22.251943 BFGS: 275 09:13:47 -341.243002 22.259476 BFGS: 276 09:13:47 -341.461079 22.251031 BFGS: 277 09:13:47 -341.680539 22.227150 BFGS: 278 09:13:47 -341.901547 22.188461 BFGS: 279 09:13:47 -342.124240 22.135665 BFGS: 280 09:13:48 -342.348723 22.069534 BFGS: 281 09:13:48 -342.575979 21.994864 BFGS: 282 09:13:48 -342.802858 21.912309 BFGS: 283 09:13:48 -343.031889 21.816226 BFGS: 284 09:13:48 -343.263478 21.707067 BFGS: 285 09:13:48 -343.495711 21.598970 BFGS: 286 09:13:49 -343.729445 21.482721 BFGS: 287 09:13:49 -343.965264 21.358541 BFGS: 288 09:13:49 -344.203087 21.227845 BFGS: 289 09:13:49 -344.442859 21.091405 BFGS: 290 09:13:49 -344.684514 20.950291 BFGS: 291 09:13:49 -344.927997 20.805357 BFGS: 292 09:13:50 -345.173257 20.657507 BFGS: 293 09:13:50 -345.420254 20.507540 BFGS: 294 09:13:50 -345.668959 20.356227 BFGS: 295 09:13:50 -345.919358 20.204262 BFGS: 296 09:13:50 -346.171445 20.052287 BFGS: 297 09:13:50 -346.425262 19.900875 BFGS: 298 09:13:50 -346.679416 19.755295 BFGS: 299 09:13:50 -346.935539 19.609884 BFGS: 300 09:13:50 -347.193556 19.466542 BFGS: 301 09:13:51 -347.453558 19.324793 BFGS: 302 09:13:51 -347.715551 19.185454 BFGS: 303 09:13:51 -347.979603 19.048498 BFGS: 304 09:13:51 -348.245755 18.914314 BFGS: 305 09:13:51 -348.514071 18.782970 BFGS: 306 09:13:51 -348.784607 18.654657 BFGS: 307 09:13:51 -349.057431 18.529429 BFGS: 308 09:13:51 -349.332606 18.407365 BFGS: 309 09:13:51 -349.610695 18.288089 BFGS: 310 09:13:51 -349.889938 18.173273 BFGS: 311 09:13:51 -350.171728 18.062163 BFGS: 312 09:13:51 -350.456586 17.955641 BFGS: 313 09:13:51 -350.743283 17.850744 BFGS: 314 09:13:51 -351.032801 17.748560 BFGS: 315 09:13:51 -351.325381 17.649054 BFGS: 316 09:13:51 -351.620589 17.552673 BFGS: 317 09:13:51 -351.918744 17.458811 BFGS: 318 09:13:51 -352.219924 17.367268 BFGS: 319 09:13:52 -352.524202 17.277937 BFGS: 320 09:13:52 -352.831656 17.190642 BFGS: 321 09:13:52 -353.142449 17.106845 BFGS: 322 09:13:52 -353.456035 17.024172 BFGS: 323 09:13:52 -353.773145 16.942652 BFGS: 324 09:13:52 -354.094027 16.862505 BFGS: 325 09:13:52 -354.416085 16.788157 BFGS: 326 09:13:52 -354.740849 16.716006 BFGS: 327 09:13:52 -355.069904 16.643863 BFGS: 328 09:13:52 -355.403354 16.571321 BFGS: 329 09:13:52 -355.741257 16.498462 BFGS: 330 09:13:52 -356.083735 16.425040 BFGS: 331 09:13:52 -356.430905 16.350959 BFGS: 332 09:13:52 -356.782925 16.276001 BFGS: 333 09:13:52 -357.139963 16.199988 BFGS: 334 09:13:52 -357.502219 16.122690 BFGS: 335 09:13:52 -357.870007 16.042671 BFGS: 336 09:13:52 -358.242719 15.963267 BFGS: 337 09:13:53 -358.621508 15.881399 BFGS: 338 09:13:53 -359.006681 15.798629 BFGS: 339 09:13:53 -359.397782 15.712329 BFGS: 340 09:13:53 -359.795900 15.623030 BFGS: 341 09:13:53 -360.201416 15.530400 BFGS: 342 09:13:53 -360.614731 15.434192 BFGS: 343 09:13:53 -361.036326 15.334581 BFGS: 344 09:13:53 -361.466945 15.229847 BFGS: 345 09:13:53 -361.904294 15.124588 BFGS: 346 09:13:53 -362.351891 15.012568 BFGS: 347 09:13:53 -362.809739 14.896259 BFGS: 348 09:13:53 -363.278763 14.773970 BFGS: 349 09:13:54 -363.759456 14.646923 BFGS: 350 09:13:54 -364.250196 14.516342 BFGS: 351 09:13:54 -364.754566 14.378294 BFGS: 352 09:13:54 -365.272901 14.234068 BFGS: 353 09:13:54 -365.806276 14.079165 BFGS: 354 09:13:54 -366.349150 13.928362 BFGS: 355 09:13:54 -366.909185 13.769049 BFGS: 356 09:13:54 -367.486476 13.602965 BFGS: 357 09:13:54 -368.081659 13.429917 BFGS: 358 09:13:54 -368.694989 13.250774 BFGS: 359 09:13:55 -369.326980 13.066057 BFGS: 360 09:13:55 -369.973901 12.879019 BFGS: 361 09:13:55 -370.639551 12.687576 BFGS: 362 09:13:55 -371.323671 12.495296 BFGS: 363 09:13:55 -372.021034 12.302687 BFGS: 364 09:13:55 -372.735617 12.107834 BFGS: 365 09:13:55 -373.465167 11.913766 BFGS: 366 09:13:55 -374.208011 11.721445 BFGS: 367 09:13:55 -374.961816 11.532605 BFGS: 368 09:13:55 -375.724217 11.345794 BFGS: 369 09:13:55 -376.489899 11.170306 BFGS: 370 09:13:56 -377.260365 11.001552 BFGS: 371 09:13:56 -378.027376 10.842391 BFGS: 372 09:13:56 -378.794711 10.690716 BFGS: 373 09:13:56 -379.560377 10.547455 BFGS: 374 09:13:56 -380.323379 10.413820 BFGS: 375 09:13:56 -381.081613 10.288985 BFGS: 376 09:13:56 -381.829704 10.174034 BFGS: 377 09:13:56 -382.554913 10.070661 BFGS: 378 09:13:56 -383.260204 9.977690 BFGS: 379 09:13:56 -383.949178 9.893694 BFGS: 380 09:13:56 -384.625887 9.817013 BFGS: 381 09:13:56 -385.294586 9.745838 BFGS: 382 09:13:57 -385.959619 9.678252 BFGS: 383 09:13:57 -386.625347 9.612262 BFGS: 384 09:13:57 -387.296142 9.545822 BFGS: 385 09:13:57 -387.976466 9.475857 BFGS: 386 09:13:58 -388.668346 9.403908 BFGS: 387 09:13:58 -389.382827 9.322904 BFGS: 388 09:13:58 -390.119466 9.233617 BFGS: 389 09:13:58 -390.886412 9.132216 BFGS: 390 09:13:58 -391.688845 9.016688 BFGS: 391 09:13:58 -392.535098 8.883629 BFGS: 392 09:13:58 -393.434293 8.729626 BFGS: 393 09:13:59 -394.398951 8.550118 BFGS: 394 09:13:59 -395.445613 8.339420 BFGS: 395 09:13:59 -396.598475 8.089555 BFGS: 396 09:13:59 -397.894965 7.788814 BFGS: 397 09:13:59 -399.304214 7.440652 BFGS: 398 09:13:59 -400.317199 7.172221 BFGS: 399 09:14:00 -401.119775 6.944259 BFGS: 400 09:14:00 -401.798341 6.740522 BFGS: 401 09:14:00 -402.397614 6.553464 BFGS: 402 09:14:00 -402.942801 6.869173 BFGS: 403 09:14:00 -403.449165 7.157860 BFGS: 404 09:14:01 -403.926511 7.410528 BFGS: 405 09:14:01 -404.381752 7.628494 BFGS: 406 09:14:01 -404.819107 7.828827 BFGS: 407 09:14:01 -405.242728 8.014549 BFGS: 408 09:14:01 -405.654265 8.183157 BFGS: 409 09:14:01 -406.056193 8.341775 BFGS: 410 09:14:02 -406.449559 8.487475 BFGS: 411 09:14:02 -406.836205 8.627511 BFGS: 412 09:14:02 -407.216717 8.756990 BFGS: 413 09:14:02 -407.592311 8.883252 BFGS: 414 09:14:02 -407.963273 9.000673 BFGS: 415 09:14:02 -408.330926 9.118482 BFGS: 416 09:14:03 -408.694865 9.226820 BFGS: 417 09:14:03 -409.056617 9.338446 BFGS: 418 09:14:03 -409.415386 9.442726 BFGS: 419 09:14:03 -409.772598 9.546920 BFGS: 420 09:14:03 -410.127821 9.640454 BFGS: 421 09:14:03 -410.482754 9.744845 BFGS: 422 09:14:04 -410.835429 9.833131 BFGS: 423 09:14:04 -411.188490 9.936088 BFGS: 424 09:14:04 -411.539483 10.019887 BFGS: 425 09:14:04 -411.891409 10.120999 BFGS: 426 09:14:04 -412.241579 10.202122 BFGS: 427 09:14:04 -412.592957 10.300155 BFGS: 428 09:14:05 -412.943083 10.380404 BFGS: 429 09:14:05 -413.294464 10.474506 BFGS: 430 09:14:05 -413.645170 10.554672 BFGS: 431 09:14:05 -413.997087 10.644901 BFGS: 432 09:14:05 -414.348833 10.724907 BFGS: 433 09:14:05 -414.701745 10.811771 BFGS: 434 09:14:05 -415.055352 10.898003 BFGS: 435 09:14:06 -415.409072 10.978577 BFGS: 436 09:14:06 -415.763865 11.056347 BFGS: 437 09:14:06 -416.119866 11.137432 BFGS: 438 09:14:06 -416.476526 11.214614 BFGS: 439 09:14:06 -416.834266 11.293685 BFGS: 440 09:14:06 -417.192719 11.369638 BFGS: 441 09:14:07 -417.552175 11.446721 BFGS: 442 09:14:07 -417.912333 11.521235 BFGS: 443 09:14:07 -418.273377 11.596348 BFGS: 444 09:14:07 -418.635040 11.669251 BFGS: 445 09:14:07 -418.997418 11.742366 BFGS: 446 09:14:07 -419.360256 11.813501 BFGS: 447 09:14:08 -419.723688 11.884556 BFGS: 448 09:14:08 -420.087174 11.952983 BFGS: 449 09:14:08 -420.450497 12.018762 BFGS: 450 09:14:08 -420.814425 12.086041 BFGS: 451 09:14:08 -421.178190 12.152790 BFGS: 452 09:14:08 -421.541442 12.218168 BFGS: 453 09:14:09 -421.903941 12.282492 BFGS: 454 09:14:09 -422.265643 12.347525 BFGS: 455 09:14:09 -422.625420 12.407882 BFGS: 456 09:14:09 -422.984309 12.466692 BFGS: 457 09:14:09 -423.340774 12.525681 BFGS: 458 09:14:09 -423.694738 12.581773 BFGS: 459 09:14:10 -424.045895 12.638390 BFGS: 460 09:14:10 -424.393427 12.691451 BFGS: 461 09:14:10 -424.737043 12.744628 BFGS: 462 09:14:10 -425.075857 12.794095 BFGS: 463 09:14:10 -425.409457 12.843352 BFGS: 464 09:14:10 -425.736849 12.888634 BFGS: 465 09:14:11 -426.057483 12.933342 BFGS: 466 09:14:11 -426.370231 12.973642 BFGS: 467 09:14:11 -426.674659 13.012910 BFGS: 468 09:14:11 -426.970451 13.054112 BFGS: 469 09:14:11 -427.254746 13.086220 BFGS: 470 09:14:11 -427.527697 13.121747 BFGS: 471 09:14:11 -427.786241 13.144141 BFGS: 472 09:14:12 -428.029972 13.166432 BFGS: 473 09:14:12 -428.256555 13.174172 BFGS: 474 09:14:12 -428.465084 13.180248 BFGS: 475 09:14:12 -428.652944 13.163501 BFGS: 476 09:14:12 -428.819744 13.139006 BFGS: 477 09:14:13 -428.964642 13.059279 BFGS: 478 09:14:13 -429.090025 12.932394 BFGS: 479 09:14:13 -429.194742 13.457597 BFGS: 480 09:14:13 -429.396379 14.047331 BFGS: 481 09:14:13 -429.534758 14.108438 BFGS: 482 09:14:13 -429.647608 13.994559 BFGS: 483 09:14:14 -429.743576 13.784658 BFGS: 484 09:14:14 -429.823958 13.535263 BFGS: 485 09:14:14 -429.889850 13.251966 BFGS: 486 09:14:14 -429.941628 12.945797 BFGS: 487 09:14:14 -429.980989 12.598367 BFGS: 488 09:14:14 -430.007148 12.337618 BFGS: 489 09:14:15 -430.044045 12.057768 BFGS: 490 09:14:15 -430.115152 11.693485 BFGS: 491 09:14:15 -430.185859 11.496663 BFGS: 492 09:14:15 -430.240918 11.431788 BFGS: 493 09:14:15 -430.289576 11.420983 BFGS: 494 09:14:15 -430.332830 11.435528 BFGS: 495 09:14:16 -430.370243 11.458275 BFGS: 496 09:14:16 -430.400957 11.476092 BFGS: 497 09:14:16 -430.423763 11.470953 BFGS: 498 09:14:16 -430.434289 11.426230 BFGS: 499 09:14:16 -430.443410 11.326259 BFGS: 500 09:14:16 -430.449136 11.204249 BFGS: 501 09:14:17 -430.451891 11.111903 BFGS: 502 09:14:17 -430.453200 11.042154 BFGS: 503 09:14:17 -430.453734 10.998818 BFGS: 504 09:14:17 -430.453946 10.962007 BFGS: 505 09:14:17 -430.454016 10.947982 BFGS: 506 09:14:17 -430.454124 10.917956 BFGS: 507 09:14:18 -430.454211 10.902787 BFGS: 508 09:14:18 -430.454618 10.855119 BFGS: 509 09:14:18 -430.455486 10.791506 BFGS: 510 09:14:18 -430.457931 10.678866 BFGS: 511 09:14:18 -430.464119 10.501670 BFGS: 512 09:14:18 -430.480419 10.378364 BFGS: 513 09:14:19 -430.522580 10.290217 BFGS: 514 09:14:19 -430.631622 10.135186 BFGS: 515 09:14:19 -430.874579 9.896624 BFGS: 516 09:14:19 -431.267715 9.621741 BFGS: 517 09:14:19 -431.863232 9.295581 BFGS: 518 09:14:20 -432.711426 8.898008 BFGS: 519 09:14:20 -433.582151 8.528628 BFGS: 520 09:14:20 -434.394809 8.205247 BFGS: 521 09:14:20 -435.182038 7.904972 BFGS: 522 09:14:20 -435.955966 7.618306 BFGS: 523 09:14:20 -436.721196 7.340866 BFGS: 524 09:14:21 -437.478972 7.070815 BFGS: 525 09:14:21 -438.216940 6.817842 BFGS: 526 09:14:21 -438.957330 6.560434 BFGS: 527 09:14:21 -439.684305 6.314152 BFGS: 528 09:14:21 -440.399419 6.075282 BFGS: 529 09:14:21 -441.092238 5.852674 BFGS: 530 09:14:21 -441.764295 5.644195 BFGS: 531 09:14:21 -442.425846 5.440670 BFGS: 532 09:14:21 -443.066128 5.253236 BFGS: 533 09:14:22 -443.687016 5.079447 BFGS: 534 09:14:22 -444.286924 4.921846 BFGS: 535 09:14:22 -444.867028 4.780192 BFGS: 536 09:14:22 -445.428219 4.655046 BFGS: 537 09:14:22 -445.972391 4.546145 BFGS: 538 09:14:22 -446.495136 4.460705 BFGS: 539 09:14:22 -447.003354 4.392615 BFGS: 540 09:14:23 -447.511667 4.327934 BFGS: 541 09:14:23 -448.011688 4.278419 BFGS: 542 09:14:23 -448.511278 4.233716 BFGS: 543 09:14:23 -449.033596 4.180824 BFGS: 544 09:14:23 -449.577461 4.128058 BFGS: 545 09:14:23 -450.146038 4.071783 BFGS: 546 09:14:23 -450.735606 4.014875 BFGS: 547 09:14:23 -451.343550 3.956925 BFGS: 548 09:14:24 -451.965794 3.901970 BFGS: 549 09:14:24 -452.607386 3.841601 BFGS: 550 09:14:24 -453.235082 3.798880 BFGS: 551 09:14:24 -453.866060 3.751044 BFGS: 552 09:14:24 -454.492129 3.704470 BFGS: 553 09:14:24 -455.144205 3.633520 BFGS: 554 09:14:24 -455.833998 3.526780 BFGS: 555 09:14:25 -456.568265 3.372170 BFGS: 556 09:14:25 -457.365129 3.137641 BFGS: 557 09:14:25 -458.258559 2.751314 BFGS: 558 09:14:25 -458.751927 2.424597 BFGS: 559 09:14:25 -459.061427 2.156690 BFGS: 560 09:14:25 -459.287083 1.927001 BFGS: 561 09:14:25 -459.465673 1.720006 BFGS: 562 09:14:26 -459.612654 1.525210 BFGS: 563 09:14:26 -459.735163 1.335792 BFGS: 564 09:14:26 -459.836541 1.146797 BFGS: 565 09:14:26 -459.918440 0.954569 BFGS: 566 09:14:26 -459.980932 0.759858 BFGS: 567 09:14:26 -460.024464 0.558368 BFGS: 568 09:14:27 -460.048764 0.340177 BFGS: 569 09:14:27 -460.054224 0.257422 BFGS: 570 09:14:27 -460.055850 0.232264 BFGS: 571 09:14:27 -460.061927 0.154684 BFGS: 572 09:14:27 -460.063459 0.109107 BFGS: 573 09:14:27 -460.063891 0.065332 BFGS: 574 09:14:27 -460.064004 0.041419 BFGS: 575 09:14:28 -460.064056 0.023121 BFGS: 576 09:14:28 -460.064079 0.003847 BFGS: 577 09:14:28 -460.064080 0.000850 BFGS: 578 09:14:28 -460.064080 0.000196 BFGS: 579 09:14:28 -460.064080 0.000074 BFGS: 580 09:14:28 -460.064080 0.000010 BFGS: 581 09:14:28 -460.064080 0.000001 BFGS: 582 09:14:29 -460.064080 0.000000 BFGS: 583 09:14:29 -460.064080 0.000000 BFGS: 584 09:14:29 -460.064080 0.000000 BFGS: 585 09:14:29 -460.064080 0.000000 Minimization converged after 585 steps. Maximum force component: 5.033213394967559e-09 eV/Angstrom Maximum stress component: 6.659818015197525e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.64984194e-32 4.71062585e-52] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.15953867e-51] [5.00000000e-01 1.64929720e-32 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.69615046e-01 9.39230092e-01 2.50000000e-01] [6.07699076e-02 5.30384954e-01 2.50000000e-01] [4.69615046e-01 5.30384954e-01 2.50000000e-01] [5.30384954e-01 6.07699076e-02 7.50000000e-01] [9.39230092e-01 4.69615046e-01 7.50000000e-01] [5.30384954e-01 4.69615046e-01 7.50000000e-01] [2.28977442e-01 4.57954883e-01 3.91070284e-01] [5.42045117e-01 7.71022558e-01 3.91070284e-01] [2.28977442e-01 7.71022558e-01 3.91070284e-01] [7.71022558e-01 5.42045117e-01 8.91070284e-01] [4.57954883e-01 2.28977442e-01 8.91070284e-01] [7.71022558e-01 2.28977442e-01 8.91070284e-01] [4.57954883e-01 2.28977442e-01 6.08929716e-01] [7.71022558e-01 5.42045117e-01 6.08929716e-01] [7.71022558e-01 2.28977442e-01 6.08929716e-01] [5.42045117e-01 7.71022558e-01 1.08929716e-01] [2.28977442e-01 4.57954883e-01 1.08929716e-01] [2.28977442e-01 7.71022558e-01 1.08929716e-01] [4.02565797e-01 8.05131595e-01 5.14175701e-01] [1.94868405e-01 5.97434203e-01 5.14175701e-01] [4.02565797e-01 5.97434203e-01 5.14175701e-01] [5.97434203e-01 1.94868405e-01 1.41757015e-02] [8.05131595e-01 4.02565797e-01 1.41757015e-02] [5.97434203e-01 4.02565797e-01 1.41757015e-02] [8.05131595e-01 4.02565797e-01 4.85824299e-01] [5.97434203e-01 1.94868405e-01 4.85824299e-01] [5.97434203e-01 4.02565797e-01 4.85824299e-01] [1.94868405e-01 5.97434203e-01 9.85824299e-01] [4.02565797e-01 8.05131595e-01 9.85824299e-01] [4.02565797e-01 5.97434203e-01 9.85824299e-01]] cellpar = Cell([[10.352106602336827, -1.1305894098341296e-16, -2.779441724735351e-36], [-5.176053301168413, 8.9651873003083, -2.785996148017788e-35], [5.242213974554372e-35, 9.767356503389258e-35, 4.610048426248071]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.45065976e-26 2.14206089e-10 6.54603655e-29] [-1.85507914e-10 -1.07103044e-10 -4.36402437e-29] [ 1.85507914e-10 -1.07103044e-10 -1.93956639e-29] [-1.34279650e-27 -2.14206089e-10 6.98865493e-46] [ 1.85507914e-10 1.07103044e-10 -3.99239849e-46] [-1.85507914e-10 1.07103044e-10 -2.99625644e-46] [-1.81083988e-25 9.26059422e-10 5.03321339e-09] [-8.01990984e-10 -4.63029711e-10 5.03321339e-09] [ 8.01990984e-10 -4.63029711e-10 5.03321339e-09] [-2.26407928e-25 -9.26059422e-10 5.03321339e-09] [ 8.01990984e-10 4.63029711e-10 5.03321339e-09] [-8.01990984e-10 4.63029711e-10 5.03321339e-09] [ 8.01990984e-10 4.63029711e-10 -5.03321339e-09] [ 4.72861462e-26 -9.26059422e-10 -5.03321339e-09] [-8.01990984e-10 4.63029711e-10 -5.03321339e-09] [-8.01990984e-10 -4.63029711e-10 -5.03321339e-09] [ 1.59509007e-25 9.26059422e-10 -5.03321339e-09] [ 8.01990984e-10 -4.63029711e-10 -5.03321339e-09] [-4.63803454e-25 2.80160434e-09 -1.15546279e-09] [-2.42626053e-09 -1.40080217e-09 -1.15546279e-09] [ 2.42626053e-09 -1.40080217e-09 -1.15546279e-09] [-7.13879134e-26 -2.80160434e-09 -1.15546279e-09] [ 2.42626053e-09 1.40080217e-09 -1.15546279e-09] [-2.42626053e-09 1.40080217e-09 -1.15546279e-09] [ 2.42626053e-09 1.40080217e-09 1.15546279e-09] [ 4.63803454e-25 -2.80160434e-09 1.15546279e-09] [-2.42626053e-09 1.40080217e-09 1.15546279e-09] [-2.42626053e-09 -1.40080217e-09 1.15546279e-09] [ 7.13879134e-26 2.80160434e-09 1.15546279e-09] [ 2.42626053e-09 -1.40080217e-09 1.15546279e-09]] stress = [ 6.65981802e-11 6.65981802e-11 6.49857054e-12 -6.36230265e-33 -7.33818008e-46 1.49904571e-26] energy per atom = -12.779557783896042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0