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 17:36:59 -158.831010 21.576147 BFGS: 1 17:37:00 -186.541807 21.671978 BFGS: 2 17:37:01 -203.297604 15.186942 BFGS: 3 17:37:01 -218.385437 12.635300 BFGS: 4 17:37:02 -227.947926 11.872937 BFGS: 5 17:37:03 -236.761849 7.375521 BFGS: 6 17:37:03 -240.895394 6.394750 BFGS: 7 17:37:05 -243.336570 5.663862 BFGS: 8 17:37:05 -245.042646 5.115790 BFGS: 9 17:37:05 -246.391234 4.698912 BFGS: 10 17:37:06 -247.553447 4.374187 BFGS: 11 17:37:06 -248.613376 4.113420 BFGS: 12 17:37:08 -249.614265 3.938612 BFGS: 13 17:37:09 -250.578338 4.173560 BFGS: 14 17:37:10 -251.515986 4.376891 BFGS: 15 17:37:11 -252.430296 4.554581 BFGS: 16 17:37:12 -253.319479 4.710649 BFGS: 17 17:37:14 -254.178517 4.848383 BFGS: 18 17:37:15 -255.001417 4.968911 BFGS: 19 17:37:15 -255.780113 5.074092 BFGS: 20 17:37:16 -256.509268 5.165312 BFGS: 21 17:37:16 -257.186892 5.243973 BFGS: 22 17:37:17 -257.815185 5.311628 BFGS: 23 17:37:18 -258.400189 5.370046 BFGS: 24 17:37:19 -258.950376 5.421165 BFGS: 25 17:37:21 -259.474815 5.466963 BFGS: 26 17:37:22 -259.981701 5.509292 BFGS: 27 17:37:23 -260.477611 5.549733 BFGS: 28 17:37:24 -260.967401 5.589513 BFGS: 29 17:37:24 -261.454467 5.629483 BFGS: 30 17:37:24 -261.941084 5.670131 BFGS: 31 17:37:24 -262.428713 5.711628 BFGS: 32 17:37:25 -262.918217 5.753875 BFGS: 33 17:37:25 -263.410019 5.796550 BFGS: 34 17:37:25 -263.904237 5.839160 BFGS: 35 17:37:26 -264.400813 5.881069 BFGS: 36 17:37:27 -264.899903 5.922977 BFGS: 37 17:37:28 -265.400789 5.961281 BFGS: 38 17:37:29 -265.903500 5.996192 BFGS: 39 17:37:30 -266.407672 6.026580 BFGS: 40 17:37:30 -266.912766 6.051221 BFGS: 41 17:37:31 -267.418116 6.076620 BFGS: 42 17:37:31 -267.921803 6.185764 BFGS: 43 17:37:32 -268.423629 6.489087 BFGS: 44 17:37:32 -268.922500 6.784317 BFGS: 45 17:37:33 -269.416768 7.067955 BFGS: 46 17:37:33 -269.905055 7.340341 BFGS: 47 17:37:34 -270.386958 7.591950 BFGS: 48 17:37:34 -270.861260 7.824932 BFGS: 49 17:37:35 -271.327631 8.037968 BFGS: 50 17:37:35 -271.786235 8.230471 BFGS: 51 17:37:36 -272.237687 8.402592 BFGS: 52 17:37:36 -272.682942 8.555158 BFGS: 53 17:37:37 -273.123137 8.689554 BFGS: 54 17:37:37 -273.559444 8.807557 BFGS: 55 17:37:38 -273.992951 8.911161 BFGS: 56 17:37:38 -274.424593 9.002404 BFGS: 57 17:37:39 -274.855125 9.083243 BFGS: 58 17:37:39 -275.285238 9.161991 BFGS: 59 17:37:40 -275.716027 9.227871 BFGS: 60 17:37:40 -276.147025 9.287942 BFGS: 61 17:37:41 -276.578571 9.343244 BFGS: 62 17:37:42 -277.010817 9.396790 BFGS: 63 17:37:42 -277.443591 9.445594 BFGS: 64 17:37:43 -277.876979 9.491318 BFGS: 65 17:37:43 -278.311028 9.534626 BFGS: 66 17:37:44 -278.746595 9.575844 BFGS: 67 17:37:45 -279.181838 9.619177 BFGS: 68 17:37:46 -279.618140 9.665548 BFGS: 69 17:37:46 -280.054539 9.708123 BFGS: 70 17:37:47 -280.491970 9.746389 BFGS: 71 17:37:47 -280.930156 9.781720 BFGS: 72 17:37:47 -281.368884 9.814623 BFGS: 73 17:37:47 -281.807987 9.845301 BFGS: 74 17:37:48 -282.247319 9.873832 BFGS: 75 17:37:49 -282.686755 9.900222 BFGS: 76 17:37:49 -283.126175 9.924435 BFGS: 77 17:37:49 -283.565464 9.946403 BFGS: 78 17:37:49 -284.004508 9.966037 BFGS: 79 17:37:49 -284.443988 9.988411 BFGS: 80 17:37:50 -284.882369 10.005329 BFGS: 81 17:37:51 -285.320357 10.019623 BFGS: 82 17:37:52 -285.757837 10.030579 BFGS: 83 17:37:53 -286.194606 10.038243 BFGS: 84 17:37:53 -286.630480 10.042579 BFGS: 85 17:37:54 -287.065284 10.043509 BFGS: 86 17:37:54 -287.498852 10.040924 BFGS: 87 17:37:55 -287.931020 10.034702 BFGS: 88 17:37:55 -288.361627 10.024703 BFGS: 89 17:37:56 -288.790514 10.010780 BFGS: 90 17:37:57 -289.217526 9.992776 BFGS: 91 17:37:58 -289.642508 9.970528 BFGS: 92 17:37:59 -290.065311 9.943867 BFGS: 93 17:37:59 -290.485788 9.912619 BFGS: 94 17:38:00 -290.903800 9.876606 BFGS: 95 17:38:01 -291.319216 9.835644 BFGS: 96 17:38:02 -291.732020 9.789542 BFGS: 97 17:38:03 -292.141690 9.741342 BFGS: 98 17:38:03 -292.548705 9.686137 BFGS: 99 17:38:03 -292.952965 9.627877 BFGS: 100 17:38:04 -293.354503 9.559851 BFGS: 101 17:38:04 -293.752913 9.485239 BFGS: 102 17:38:04 -294.148147 9.404033 BFGS: 103 17:38:04 -294.540178 9.316067 BFGS: 104 17:38:04 -294.929317 9.217890 BFGS: 105 17:38:04 -295.314661 9.117747 BFGS: 106 17:38:04 -295.697089 9.009500 BFGS: 107 17:38:05 -296.076582 8.893043 BFGS: 108 17:38:06 -296.453170 8.768196 BFGS: 109 17:38:07 -296.826921 8.634717 BFGS: 110 17:38:07 -297.197926 8.492311 BFGS: 111 17:38:08 -297.566298 8.340644 BFGS: 112 17:38:08 -297.932160 8.179348 BFGS: 113 17:38:09 -298.295642 8.008027 BFGS: 114 17:38:09 -298.656874 7.826259 BFGS: 115 17:38:10 -299.015981 7.633604 BFGS: 116 17:38:11 -299.373081 7.429605 BFGS: 117 17:38:12 -299.728275 7.213796 BFGS: 118 17:38:14 -300.081651 6.985703 BFGS: 119 17:38:15 -300.433275 6.744854 BFGS: 120 17:38:15 -300.783192 6.490790 BFGS: 121 17:38:16 -301.131425 6.223073 BFGS: 122 17:38:16 -301.477973 5.941305 BFGS: 123 17:38:17 -301.822817 5.645147 BFGS: 124 17:38:17 -302.165920 5.334347 BFGS: 125 17:38:17 -302.507231 5.008782 BFGS: 126 17:38:17 -302.846691 4.668517 BFGS: 127 17:38:18 -303.184244 4.313889 BFGS: 128 17:38:18 -303.519907 3.941514 BFGS: 129 17:38:18 -303.852105 3.568573 BFGS: 130 17:38:18 -304.183128 3.182015 BFGS: 131 17:38:19 -304.511533 2.793878 BFGS: 132 17:38:19 -304.838642 2.405703 BFGS: 133 17:38:20 -305.164478 2.031744 BFGS: 134 17:38:22 -305.489497 1.966188 BFGS: 135 17:38:23 -305.812283 2.162287 BFGS: 136 17:38:24 -306.134831 2.377348 BFGS: 137 17:38:25 -306.457548 2.611951 BFGS: 138 17:38:26 -306.780983 2.863611 BFGS: 139 17:38:26 -307.105799 3.131562 BFGS: 140 17:38:26 -307.432769 3.415187 BFGS: 141 17:38:27 -307.762719 3.714033 BFGS: 142 17:38:27 -308.096435 4.027793 BFGS: 143 17:38:28 -308.434356 4.501654 BFGS: 144 17:38:28 -308.771114 5.145196 BFGS: 145 17:38:28 -309.109333 5.820550 BFGS: 146 17:38:28 -309.455594 6.544431 BFGS: 147 17:38:29 -309.810289 7.313071 BFGS: 148 17:38:29 -310.178607 8.139191 BFGS: 149 17:38:30 -310.566764 9.025272 BFGS: 150 17:38:31 -310.982893 9.985310 BFGS: 151 17:38:32 -311.438164 11.039777 BFGS: 152 17:38:33 -311.945048 12.200343 BFGS: 153 17:38:33 -312.521299 13.482960 BFGS: 154 17:38:34 -313.190483 14.903850 BFGS: 155 17:38:35 -313.982777 16.477068 BFGS: 156 17:38:35 -314.932294 18.208785 BFGS: 157 17:38:36 -316.062856 20.084751 BFGS: 158 17:38:37 -317.344357 22.044303 BFGS: 159 17:38:37 -318.602690 23.926147 BFGS: 160 17:38:38 -319.531766 25.467258 BFGS: 161 17:38:39 -319.954864 26.096523 BFGS: 162 17:38:39 -320.242859 25.233554 BFGS: 163 17:38:40 -320.513032 23.950414 BFGS: 164 17:38:41 -320.741381 22.730699 BFGS: 165 17:38:41 -320.932386 21.701264 BFGS: 166 17:38:42 -321.103108 20.845718 BFGS: 167 17:38:42 -321.265469 20.129247 BFGS: 168 17:38:43 -321.426210 19.518393 BFGS: 169 17:38:44 -321.588720 18.985498 BFGS: 170 17:38:45 -321.754490 18.509194 BFGS: 171 17:38:46 -321.923987 18.073423 BFGS: 172 17:38:47 -322.097328 17.666176 BFGS: 173 17:38:47 -322.273640 17.277460 BFGS: 174 17:38:48 -322.452729 16.900519 BFGS: 175 17:38:49 -322.634105 16.531182 BFGS: 176 17:38:50 -322.817099 16.166021 BFGS: 177 17:38:50 -323.001670 15.805545 BFGS: 178 17:38:51 -323.190252 15.446726 BFGS: 179 17:38:52 -323.379877 15.087976 BFGS: 180 17:38:53 -323.570193 14.727608 BFGS: 181 17:38:54 -323.761047 14.365310 BFGS: 182 17:38:55 -323.952341 14.001072 BFGS: 183 17:38:56 -324.144037 13.632140 BFGS: 184 17:38:56 -324.337393 13.263954 BFGS: 185 17:38:57 -324.530793 12.895441 BFGS: 186 17:38:58 -324.724415 12.525929 BFGS: 187 17:38:58 -324.918217 12.155626 BFGS: 188 17:38:59 -325.112139 11.931990 BFGS: 189 17:39:00 -325.306123 11.932450 BFGS: 190 17:39:01 -325.500109 11.932592 BFGS: 191 17:39:03 -325.694036 11.932401 BFGS: 192 17:39:03 -325.887848 11.931862 BFGS: 193 17:39:03 -326.082243 11.930960 BFGS: 194 17:39:05 -326.275838 11.928656 BFGS: 195 17:39:06 -326.469400 11.926894 BFGS: 196 17:39:06 -326.662632 11.924810 BFGS: 197 17:39:07 -326.855452 11.922308 BFGS: 198 17:39:08 -327.047802 11.919358 BFGS: 199 17:39:08 -327.239627 11.915938 BFGS: 200 17:39:09 -327.430872 11.912025 BFGS: 201 17:39:10 -327.621485 11.907593 BFGS: 202 17:39:10 -327.811416 11.902615 BFGS: 203 17:39:11 -328.000616 11.897065 BFGS: 204 17:39:12 -328.189039 11.890912 BFGS: 205 17:39:13 -328.376641 11.884126 BFGS: 206 17:39:14 -328.563383 11.876674 BFGS: 207 17:39:14 -328.749225 11.868519 BFGS: 208 17:39:16 -328.934135 11.859626 BFGS: 209 17:39:16 -329.118081 11.849954 BFGS: 210 17:39:17 -329.301037 11.839462 BFGS: 211 17:39:18 -329.482981 11.828105 BFGS: 212 17:39:18 -329.663895 11.815836 BFGS: 213 17:39:19 -329.843765 11.802605 BFGS: 214 17:39:20 -330.022583 11.788359 BFGS: 215 17:39:21 -330.200347 11.773041 BFGS: 216 17:39:22 -330.377059 11.756593 BFGS: 217 17:39:22 -330.552727 11.738950 BFGS: 218 17:39:24 -330.727366 11.720046 BFGS: 219 17:39:25 -330.900995 11.699810 BFGS: 220 17:39:26 -331.073641 11.678166 BFGS: 221 17:39:27 -331.245337 11.655036 BFGS: 222 17:39:27 -331.416122 11.630334 BFGS: 223 17:39:29 -331.586042 11.603973 BFGS: 224 17:39:29 -331.755149 11.575858 BFGS: 225 17:39:30 -331.923500 11.545891 BFGS: 226 17:39:31 -332.091162 11.513968 BFGS: 227 17:39:31 -332.258204 11.479978 BFGS: 228 17:39:32 -332.424703 11.443806 BFGS: 229 17:39:33 -332.590742 11.405330 BFGS: 230 17:39:33 -332.756883 11.364425 BFGS: 231 17:39:35 -332.922476 11.320596 BFGS: 232 17:39:35 -333.088060 11.274578 BFGS: 233 17:39:36 -333.253560 11.640958 BFGS: 234 17:39:37 -333.419189 12.034170 BFGS: 235 17:39:38 -333.584916 12.425835 BFGS: 236 17:39:39 -333.750854 12.815280 BFGS: 237 17:39:40 -333.917113 13.201881 BFGS: 238 17:39:41 -334.083800 13.585064 BFGS: 239 17:39:43 -334.251025 13.964301 BFGS: 240 17:39:44 -334.418894 14.339103 BFGS: 241 17:39:46 -334.587512 14.709022 BFGS: 242 17:39:47 -334.756984 15.073646 BFGS: 243 17:39:49 -334.927411 15.432598 BFGS: 244 17:39:49 -335.098928 15.782441 BFGS: 245 17:39:49 -335.270860 16.129869 BFGS: 246 17:39:51 -335.444562 16.470584 BFGS: 247 17:39:52 -335.619771 16.802269 BFGS: 248 17:39:53 -335.795905 17.129994 BFGS: 249 17:39:54 -335.974548 17.450256 BFGS: 250 17:39:55 -336.152865 17.764334 BFGS: 251 17:39:56 -336.333777 18.070267 BFGS: 252 17:39:57 -336.516398 18.368274 BFGS: 253 17:39:57 -336.700816 18.658149 BFGS: 254 17:39:58 -336.887105 18.939694 BFGS: 255 17:39:59 -337.075339 19.212703 BFGS: 256 17:40:00 -337.265600 19.476957 BFGS: 257 17:40:02 -337.457973 19.732223 BFGS: 258 17:40:02 -337.652549 19.978246 BFGS: 259 17:40:03 -337.849625 20.212098 BFGS: 260 17:40:04 -338.048870 20.440354 BFGS: 261 17:40:05 -338.250698 20.658337 BFGS: 262 17:40:07 -338.455230 20.865682 BFGS: 263 17:40:08 -338.662844 21.064043 BFGS: 264 17:40:09 -338.873574 21.248863 BFGS: 265 17:40:09 -339.087570 21.420986 BFGS: 266 17:40:10 -339.304767 21.581631 BFGS: 267 17:40:11 -339.520971 21.725495 BFGS: 268 17:40:11 -339.736388 21.852341 BFGS: 269 17:40:12 -339.951247 21.961991 BFGS: 270 17:40:13 -340.165797 22.054348 BFGS: 271 17:40:14 -340.380295 22.129398 BFGS: 272 17:40:14 -340.595006 22.187217 BFGS: 273 17:40:15 -340.810194 22.227977 BFGS: 274 17:40:15 -341.026113 22.251943 BFGS: 275 17:40:16 -341.243002 22.259476 BFGS: 276 17:40:16 -341.461079 22.251031 BFGS: 277 17:40:16 -341.680539 22.227150 BFGS: 278 17:40:16 -341.901547 22.188461 BFGS: 279 17:40:17 -342.124240 22.135665 BFGS: 280 17:40:17 -342.348723 22.069534 BFGS: 281 17:40:18 -342.575979 21.994864 BFGS: 282 17:40:19 -342.802858 21.912309 BFGS: 283 17:40:20 -343.031889 21.816226 BFGS: 284 17:40:21 -343.263478 21.707067 BFGS: 285 17:40:21 -343.495711 21.598970 BFGS: 286 17:40:23 -343.729445 21.482721 BFGS: 287 17:40:24 -343.965264 21.358541 BFGS: 288 17:40:24 -344.203087 21.227845 BFGS: 289 17:40:25 -344.442859 21.091405 BFGS: 290 17:40:25 -344.684514 20.950291 BFGS: 291 17:40:26 -344.927997 20.805357 BFGS: 292 17:40:26 -345.173257 20.657507 BFGS: 293 17:40:27 -345.420254 20.507540 BFGS: 294 17:40:28 -345.668959 20.356227 BFGS: 295 17:40:28 -345.919358 20.204262 BFGS: 296 17:40:29 -346.171445 20.052287 BFGS: 297 17:40:30 -346.425262 19.900875 BFGS: 298 17:40:31 -346.679416 19.755295 BFGS: 299 17:40:32 -346.935539 19.609884 BFGS: 300 17:40:33 -347.193556 19.466542 BFGS: 301 17:40:34 -347.453558 19.324793 BFGS: 302 17:40:35 -347.715551 19.185454 BFGS: 303 17:40:35 -347.979603 19.048498 BFGS: 304 17:40:35 -348.245755 18.914314 BFGS: 305 17:40:35 -348.514071 18.782970 BFGS: 306 17:40:36 -348.784607 18.654657 BFGS: 307 17:40:36 -349.057431 18.529429 BFGS: 308 17:40:37 -349.332606 18.407365 BFGS: 309 17:40:37 -349.610695 18.288089 BFGS: 310 17:40:37 -349.889938 18.173273 BFGS: 311 17:40:37 -350.171728 18.062163 BFGS: 312 17:40:37 -350.456586 17.955641 BFGS: 313 17:40:37 -350.743283 17.850744 BFGS: 314 17:40:37 -351.032801 17.748560 BFGS: 315 17:40:38 -351.325381 17.649054 BFGS: 316 17:40:39 -351.620589 17.552673 BFGS: 317 17:40:40 -351.918744 17.458811 BFGS: 318 17:40:40 -352.219924 17.367268 BFGS: 319 17:40:41 -352.524202 17.277937 BFGS: 320 17:40:42 -352.831656 17.190642 BFGS: 321 17:40:44 -353.142449 17.106845 BFGS: 322 17:40:45 -353.456035 17.024172 BFGS: 323 17:40:45 -353.773145 16.942652 BFGS: 324 17:40:46 -354.094027 16.862505 BFGS: 325 17:40:46 -354.416085 16.788157 BFGS: 326 17:40:48 -354.740849 16.716006 BFGS: 327 17:40:49 -355.069904 16.643863 BFGS: 328 17:40:50 -355.403354 16.571321 BFGS: 329 17:40:51 -355.741257 16.498462 BFGS: 330 17:40:52 -356.083735 16.425040 BFGS: 331 17:40:53 -356.430905 16.350959 BFGS: 332 17:40:53 -356.782925 16.276001 BFGS: 333 17:40:53 -357.139963 16.199988 BFGS: 334 17:40:53 -357.502219 16.122690 BFGS: 335 17:40:53 -357.870007 16.042671 BFGS: 336 17:40:54 -358.242719 15.963267 BFGS: 337 17:40:54 -358.621508 15.881399 BFGS: 338 17:40:54 -359.006682 15.798629 BFGS: 339 17:40:54 -359.397782 15.712329 BFGS: 340 17:40:54 -359.795900 15.623030 BFGS: 341 17:40:54 -360.201416 15.530400 BFGS: 342 17:40:54 -360.614731 15.434192 BFGS: 343 17:40:55 -361.036326 15.334581 BFGS: 344 17:40:56 -361.466945 15.229847 BFGS: 345 17:40:57 -361.904294 15.124588 BFGS: 346 17:40:58 -362.351891 15.012568 BFGS: 347 17:40:59 -362.809739 14.896259 BFGS: 348 17:41:00 -363.278763 14.773970 BFGS: 349 17:41:00 -363.759456 14.646923 BFGS: 350 17:41:01 -364.250196 14.516342 BFGS: 351 17:41:02 -364.754566 14.378294 BFGS: 352 17:41:02 -365.272901 14.234068 BFGS: 353 17:41:03 -365.806276 14.079165 BFGS: 354 17:41:04 -366.349150 13.928362 BFGS: 355 17:41:05 -366.909185 13.769049 BFGS: 356 17:41:05 -367.486476 13.602965 BFGS: 357 17:41:06 -368.081659 13.429917 BFGS: 358 17:41:07 -368.694989 13.250774 BFGS: 359 17:41:08 -369.326980 13.066057 BFGS: 360 17:41:08 -369.973901 12.879019 BFGS: 361 17:41:08 -370.639551 12.687576 BFGS: 362 17:41:08 -371.323671 12.495296 BFGS: 363 17:41:09 -372.021034 12.302687 BFGS: 364 17:41:10 -372.735617 12.107834 BFGS: 365 17:41:11 -373.465167 11.913766 BFGS: 366 17:41:12 -374.208011 11.721445 BFGS: 367 17:41:13 -374.961816 11.532605 BFGS: 368 17:41:13 -375.724217 11.345794 BFGS: 369 17:41:14 -376.489899 11.170306 BFGS: 370 17:41:15 -377.260365 11.001552 BFGS: 371 17:41:16 -378.027376 10.842391 BFGS: 372 17:41:17 -378.794711 10.690716 BFGS: 373 17:41:17 -379.560377 10.547455 BFGS: 374 17:41:18 -380.323379 10.413820 BFGS: 375 17:41:19 -381.081613 10.288985 BFGS: 376 17:41:20 -381.829704 10.174034 BFGS: 377 17:41:20 -382.554913 10.070661 BFGS: 378 17:41:21 -383.260204 9.977690 BFGS: 379 17:41:22 -383.949178 9.893694 BFGS: 380 17:41:22 -384.625887 9.817013 BFGS: 381 17:41:23 -385.294586 9.745838 BFGS: 382 17:41:24 -385.959619 9.678252 BFGS: 383 17:41:25 -386.625347 9.612262 BFGS: 384 17:41:26 -387.296142 9.545822 BFGS: 385 17:41:27 -387.976466 9.475857 BFGS: 386 17:41:28 -388.668346 9.403908 BFGS: 387 17:41:29 -389.382827 9.322904 BFGS: 388 17:41:30 -390.119466 9.233617 BFGS: 389 17:41:31 -390.886412 9.132216 BFGS: 390 17:41:32 -391.688845 9.016688 BFGS: 391 17:41:33 -392.535098 8.883629 BFGS: 392 17:41:34 -393.434293 8.729626 BFGS: 393 17:41:35 -394.398951 8.550118 BFGS: 394 17:41:35 -395.445613 8.339420 BFGS: 395 17:41:35 -396.598475 8.089555 BFGS: 396 17:41:36 -397.894965 7.788814 BFGS: 397 17:41:37 -399.304214 7.440652 BFGS: 398 17:41:38 -400.317199 7.172221 BFGS: 399 17:41:39 -401.119775 6.944259 BFGS: 400 17:41:39 -401.798341 6.740522 BFGS: 401 17:41:40 -402.397614 6.553464 BFGS: 402 17:41:40 -402.942801 6.869173 BFGS: 403 17:41:40 -403.449165 7.157860 BFGS: 404 17:41:40 -403.926511 7.410528 BFGS: 405 17:41:40 -404.381752 7.628494 BFGS: 406 17:41:41 -404.819106 7.828827 BFGS: 407 17:41:41 -405.242728 8.014549 BFGS: 408 17:41:41 -405.654265 8.183157 BFGS: 409 17:41:41 -406.056193 8.341775 BFGS: 410 17:41:42 -406.449559 8.487475 BFGS: 411 17:41:42 -406.836205 8.627511 BFGS: 412 17:41:43 -407.216717 8.756990 BFGS: 413 17:41:44 -407.592311 8.883252 BFGS: 414 17:41:45 -407.963273 9.000673 BFGS: 415 17:41:46 -408.330926 9.118482 BFGS: 416 17:41:47 -408.694865 9.226820 BFGS: 417 17:41:47 -409.056617 9.338446 BFGS: 418 17:41:48 -409.415386 9.442726 BFGS: 419 17:41:49 -409.772598 9.546920 BFGS: 420 17:41:50 -410.127821 9.640454 BFGS: 421 17:41:51 -410.482754 9.744845 BFGS: 422 17:41:51 -410.835429 9.833131 BFGS: 423 17:41:52 -411.188490 9.936088 BFGS: 424 17:41:53 -411.539483 10.019887 BFGS: 425 17:41:54 -411.891409 10.120999 BFGS: 426 17:41:55 -412.241579 10.202122 BFGS: 427 17:41:56 -412.592957 10.300155 BFGS: 428 17:41:57 -412.943083 10.380404 BFGS: 429 17:41:58 -413.294464 10.474506 BFGS: 430 17:41:58 -413.645170 10.554672 BFGS: 431 17:41:59 -413.997087 10.644901 BFGS: 432 17:42:00 -414.348833 10.724907 BFGS: 433 17:42:01 -414.701745 10.811771 BFGS: 434 17:42:02 -415.055352 10.898003 BFGS: 435 17:42:02 -415.409072 10.978577 BFGS: 436 17:42:02 -415.763865 11.056347 BFGS: 437 17:42:03 -416.119866 11.137432 BFGS: 438 17:42:03 -416.476526 11.214614 BFGS: 439 17:42:03 -416.834266 11.293685 BFGS: 440 17:42:03 -417.192719 11.369638 BFGS: 441 17:42:03 -417.552175 11.446721 BFGS: 442 17:42:04 -417.912333 11.521235 BFGS: 443 17:42:04 -418.273377 11.596348 BFGS: 444 17:42:05 -418.635040 11.669251 BFGS: 445 17:42:06 -418.997418 11.742366 BFGS: 446 17:42:07 -419.360256 11.813501 BFGS: 447 17:42:08 -419.723688 11.884556 BFGS: 448 17:42:09 -420.087174 11.952983 BFGS: 449 17:42:09 -420.450497 12.018762 BFGS: 450 17:42:11 -420.814425 12.086041 BFGS: 451 17:42:11 -421.178190 12.152790 BFGS: 452 17:42:13 -421.541442 12.218168 BFGS: 453 17:42:13 -421.903941 12.282492 BFGS: 454 17:42:15 -422.265643 12.347525 BFGS: 455 17:42:15 -422.625420 12.407882 BFGS: 456 17:42:16 -422.984309 12.466692 BFGS: 457 17:42:18 -423.340774 12.525681 BFGS: 458 17:42:19 -423.694738 12.581773 BFGS: 459 17:42:19 -424.045895 12.638390 BFGS: 460 17:42:20 -424.393427 12.691451 BFGS: 461 17:42:20 -424.737043 12.744628 BFGS: 462 17:42:21 -425.075857 12.794095 BFGS: 463 17:42:21 -425.409457 12.843352 BFGS: 464 17:42:21 -425.736849 12.888634 BFGS: 465 17:42:22 -426.057483 12.933342 BFGS: 466 17:42:23 -426.370231 12.973642 BFGS: 467 17:42:24 -426.674659 13.012910 BFGS: 468 17:42:24 -426.970451 13.054112 BFGS: 469 17:42:25 -427.254746 13.086220 BFGS: 470 17:42:26 -427.527697 13.121747 BFGS: 471 17:42:26 -427.786241 13.144141 BFGS: 472 17:42:26 -428.029972 13.166432 BFGS: 473 17:42:26 -428.256555 13.174172 BFGS: 474 17:42:26 -428.465084 13.180248 BFGS: 475 17:42:26 -428.652944 13.163501 BFGS: 476 17:42:27 -428.819744 13.139006 BFGS: 477 17:42:27 -428.964642 13.059279 BFGS: 478 17:42:27 -429.090025 12.932394 BFGS: 479 17:42:27 -429.194742 13.457597 BFGS: 480 17:42:27 -429.396379 14.047331 BFGS: 481 17:42:27 -429.534758 14.108438 BFGS: 482 17:42:27 -429.647608 13.994559 BFGS: 483 17:42:27 -429.743576 13.784658 BFGS: 484 17:42:28 -429.823958 13.535263 BFGS: 485 17:42:28 -429.889850 13.251966 BFGS: 486 17:42:28 -429.941628 12.945797 BFGS: 487 17:42:28 -429.980989 12.598367 BFGS: 488 17:42:28 -430.007148 12.337618 BFGS: 489 17:42:28 -430.044045 12.057768 BFGS: 490 17:42:28 -430.115152 11.693485 BFGS: 491 17:42:28 -430.185859 11.496663 BFGS: 492 17:42:29 -430.240918 11.431788 BFGS: 493 17:42:29 -430.289576 11.420983 BFGS: 494 17:42:30 -430.332830 11.435528 BFGS: 495 17:42:30 -430.370243 11.458275 BFGS: 496 17:42:30 -430.400957 11.476092 BFGS: 497 17:42:31 -430.423763 11.470953 BFGS: 498 17:42:32 -430.434289 11.426230 BFGS: 499 17:42:33 -430.443410 11.326259 BFGS: 500 17:42:34 -430.449136 11.204249 BFGS: 501 17:42:35 -430.451891 11.111903 BFGS: 502 17:42:36 -430.453200 11.042154 BFGS: 503 17:42:37 -430.453734 10.998818 BFGS: 504 17:42:37 -430.453946 10.962007 BFGS: 505 17:42:38 -430.454016 10.947982 BFGS: 506 17:42:38 -430.454124 10.917956 BFGS: 507 17:42:39 -430.454211 10.902787 BFGS: 508 17:42:39 -430.454618 10.855119 BFGS: 509 17:42:40 -430.455486 10.791506 BFGS: 510 17:42:41 -430.457931 10.678866 BFGS: 511 17:42:42 -430.464119 10.501670 BFGS: 512 17:42:43 -430.480419 10.378364 BFGS: 513 17:42:43 -430.522579 10.290217 BFGS: 514 17:42:44 -430.631622 10.135186 BFGS: 515 17:42:45 -430.874579 9.896624 BFGS: 516 17:42:45 -431.267715 9.621741 BFGS: 517 17:42:46 -431.863231 9.295582 BFGS: 518 17:42:46 -432.711425 8.898008 BFGS: 519 17:42:47 -433.582151 8.528628 BFGS: 520 17:42:48 -434.394809 8.205247 BFGS: 521 17:42:48 -435.182038 7.904972 BFGS: 522 17:42:49 -435.955966 7.618306 BFGS: 523 17:42:50 -436.721195 7.340867 BFGS: 524 17:42:50 -437.478972 7.070815 BFGS: 525 17:42:51 -438.216940 6.817843 BFGS: 526 17:42:52 -438.957329 6.560434 BFGS: 527 17:42:53 -439.684304 6.314152 BFGS: 528 17:42:55 -440.399419 6.075283 BFGS: 529 17:42:56 -441.092238 5.852674 BFGS: 530 17:42:57 -441.764295 5.644195 BFGS: 531 17:42:57 -442.425845 5.440670 BFGS: 532 17:42:58 -443.066128 5.253236 BFGS: 533 17:42:59 -443.687015 5.079447 BFGS: 534 17:43:00 -444.286924 4.921846 BFGS: 535 17:43:01 -444.867028 4.780192 BFGS: 536 17:43:01 -445.428219 4.655046 BFGS: 537 17:43:02 -445.972391 4.546145 BFGS: 538 17:43:02 -446.495136 4.460705 BFGS: 539 17:43:02 -447.003354 4.392615 BFGS: 540 17:43:02 -447.511666 4.327934 BFGS: 541 17:43:03 -448.011687 4.278419 BFGS: 542 17:43:04 -448.511277 4.233716 BFGS: 543 17:43:05 -449.033596 4.180824 BFGS: 544 17:43:06 -449.577461 4.128058 BFGS: 545 17:43:07 -450.146038 4.071783 BFGS: 546 17:43:07 -450.735606 4.014875 BFGS: 547 17:43:08 -451.343550 3.956925 BFGS: 548 17:43:10 -451.965794 3.901970 BFGS: 549 17:43:10 -452.607386 3.841602 BFGS: 550 17:43:11 -453.235082 3.798881 BFGS: 551 17:43:12 -453.866060 3.751045 BFGS: 552 17:43:12 -454.492129 3.704471 BFGS: 553 17:43:13 -455.144206 3.633521 BFGS: 554 17:43:14 -455.833999 3.526781 BFGS: 555 17:43:14 -456.568266 3.372171 BFGS: 556 17:43:15 -457.365130 3.137642 BFGS: 557 17:43:16 -458.258560 2.751315 BFGS: 558 17:43:16 -458.751927 2.424598 BFGS: 559 17:43:17 -459.061428 2.156690 BFGS: 560 17:43:17 -459.287083 1.927001 BFGS: 561 17:43:17 -459.465674 1.720007 BFGS: 562 17:43:17 -459.612654 1.525211 BFGS: 563 17:43:17 -459.735163 1.335792 BFGS: 564 17:43:18 -459.836541 1.146797 BFGS: 565 17:43:18 -459.918439 0.954569 BFGS: 566 17:43:19 -459.980932 0.759858 BFGS: 567 17:43:21 -460.024464 0.558369 BFGS: 568 17:43:22 -460.048764 0.340177 BFGS: 569 17:43:23 -460.054224 0.257422 BFGS: 570 17:43:23 -460.055850 0.232264 BFGS: 571 17:43:23 -460.061927 0.154683 BFGS: 572 17:43:24 -460.063459 0.109106 BFGS: 573 17:43:25 -460.063891 0.065331 BFGS: 574 17:43:26 -460.064004 0.041418 BFGS: 575 17:43:26 -460.064056 0.023120 BFGS: 576 17:43:26 -460.064079 0.003847 BFGS: 577 17:43:26 -460.064080 0.000850 BFGS: 578 17:43:27 -460.064080 0.000196 BFGS: 579 17:43:27 -460.064080 0.000074 BFGS: 580 17:43:28 -460.064080 0.000010 BFGS: 581 17:43:29 -460.064080 0.000001 BFGS: 582 17:43:30 -460.064080 0.000000 BFGS: 583 17:43:31 -460.064080 0.000000 BFGS: 584 17:43:32 -460.064080 0.000000 BFGS: 585 17:43:33 -460.064080 0.000000 Minimization converged after 585 steps. Maximum force component: 5.033065931907277e-09 eV/Angstrom Maximum stress component: 6.659909770019273e-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 5.84319019e-33 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.84476933e-33 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([[10.352106602336821, 1.881276644430873e-17, -5.844944021919396e-35], [-5.176053301168411, 8.965187300308305, -7.708984667217477e-35], [8.781934274926146e-37, -2.8314505804260727e-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] [ 2.33222198e-26 2.14121674e-10 -3.75790987e-29] [-1.85434809e-10 -1.07060837e-10 9.69783193e-30] [ 1.85434809e-10 -1.07060837e-10 -1.81834349e-29] [-2.33222198e-26 -2.14121674e-10 2.53918321e-45] [ 1.85434809e-10 1.07060837e-10 -2.31658244e-45] [-1.85434809e-10 1.07060837e-10 -2.22600761e-46] [ 1.64388234e-25 9.26053973e-10 5.03306593e-09] [-8.01986266e-10 -4.63026987e-10 5.03306593e-09] [ 8.01986266e-10 -4.63026987e-10 5.03306593e-09] [ 3.63085291e-26 -9.26053973e-10 5.03306593e-09] [ 8.01986266e-10 4.63026987e-10 5.03306593e-09] [-8.01986266e-10 4.63026987e-10 5.03306593e-09] [ 8.01986266e-10 4.63026987e-10 -5.03306593e-09] [-1.64388234e-25 -9.26053973e-10 -5.03306593e-09] [-8.01986266e-10 4.63026987e-10 -5.03306593e-09] [-8.01986266e-10 -4.63026987e-10 -5.03306593e-09] [-1.03207450e-25 9.26053973e-10 -5.03306593e-09] [ 8.01986266e-10 -4.63026987e-10 -5.03306593e-09] [-2.85482573e-25 2.80159258e-09 -1.15550521e-09] [-2.42625035e-09 -1.40079629e-09 -1.15550521e-09] [ 2.42625035e-09 -1.40079629e-09 -1.15550521e-09] [ 8.20673940e-25 -2.80159258e-09 -1.15550521e-09] [ 2.42625035e-09 1.40079629e-09 -1.15550521e-09] [-2.42625035e-09 1.40079629e-09 -1.15550521e-09] [ 2.42625035e-09 1.40079629e-09 1.15550521e-09] [ 2.85482573e-25 -2.80159258e-09 1.15550521e-09] [-2.42625035e-09 1.40079629e-09 1.15550521e-09] [-2.42625035e-09 -1.40079629e-09 1.15550521e-09] [-6.13878787e-25 2.80159258e-09 1.15550521e-09] [ 2.42625035e-09 -1.40079629e-09 1.15550521e-09]] stress = [ 6.65990977e-11 6.65990977e-11 6.49989912e-12 -7.95287831e-33 2.75495786e-33 -7.12671889e-27] energy per atom = -12.779557783896053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0