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 23:44:18 -158.831010 21.5761 BFGS: 1 23:44:18 -186.541807 21.6720 BFGS: 2 23:44:18 -203.297604 15.1869 BFGS: 3 23:44:18 -218.385437 12.6353 BFGS: 4 23:44:18 -227.947926 11.8729 BFGS: 5 23:44:18 -236.761849 7.3755 BFGS: 6 23:44:18 -240.895394 6.3947 BFGS: 7 23:44:18 -243.336570 5.6639 BFGS: 8 23:44:18 -245.042646 5.1158 BFGS: 9 23:44:18 -246.391234 4.6989 BFGS: 10 23:44:18 -247.553447 4.3742 BFGS: 11 23:44:18 -248.613376 4.1134 BFGS: 12 23:44:18 -249.614265 3.9386 BFGS: 13 23:44:18 -250.578338 4.1736 BFGS: 14 23:44:18 -251.515986 4.3769 BFGS: 15 23:44:18 -252.430296 4.5546 BFGS: 16 23:44:18 -253.319479 4.7106 BFGS: 17 23:44:18 -254.178517 4.8484 BFGS: 18 23:44:18 -255.001417 4.9689 BFGS: 19 23:44:18 -255.780113 5.0741 BFGS: 20 23:44:18 -256.509268 5.1653 BFGS: 21 23:44:18 -257.186892 5.2440 BFGS: 22 23:44:18 -257.815185 5.3116 BFGS: 23 23:44:18 -258.400189 5.3700 BFGS: 24 23:44:18 -258.950376 5.4212 BFGS: 25 23:44:18 -259.474815 5.4670 BFGS: 26 23:44:18 -259.981701 5.5093 BFGS: 27 23:44:18 -260.477611 5.5497 BFGS: 28 23:44:18 -260.967401 5.5895 BFGS: 29 23:44:18 -261.454467 5.6295 BFGS: 30 23:44:18 -261.941084 5.6701 BFGS: 31 23:44:18 -262.428713 5.7116 BFGS: 32 23:44:18 -262.918217 5.7539 BFGS: 33 23:44:19 -263.410019 5.7966 BFGS: 34 23:44:19 -263.904237 5.8392 BFGS: 35 23:44:19 -264.400813 5.8811 BFGS: 36 23:44:19 -264.899903 5.9230 BFGS: 37 23:44:19 -265.400789 5.9613 BFGS: 38 23:44:19 -265.903500 5.9962 BFGS: 39 23:44:19 -266.407672 6.0266 BFGS: 40 23:44:19 -266.912766 6.0512 BFGS: 41 23:44:19 -267.418116 6.0766 BFGS: 42 23:44:19 -267.921803 6.1858 BFGS: 43 23:44:19 -268.423629 6.4891 BFGS: 44 23:44:19 -268.922500 6.7843 BFGS: 45 23:44:19 -269.416768 7.0680 BFGS: 46 23:44:19 -269.905055 7.3403 BFGS: 47 23:44:19 -270.386958 7.5920 BFGS: 48 23:44:19 -270.861260 7.8249 BFGS: 49 23:44:19 -271.327631 8.0380 BFGS: 50 23:44:19 -271.786235 8.2305 BFGS: 51 23:44:19 -272.237687 8.4026 BFGS: 52 23:44:19 -272.682942 8.5552 BFGS: 53 23:44:19 -273.123137 8.6896 BFGS: 54 23:44:19 -273.559444 8.8076 BFGS: 55 23:44:19 -273.992951 8.9112 BFGS: 56 23:44:19 -274.424593 9.0024 BFGS: 57 23:44:19 -274.855125 9.0832 BFGS: 58 23:44:19 -275.285238 9.1620 BFGS: 59 23:44:19 -275.716027 9.2279 BFGS: 60 23:44:19 -276.147025 9.2879 BFGS: 61 23:44:19 -276.578571 9.3432 BFGS: 62 23:44:19 -277.010817 9.3968 BFGS: 63 23:44:19 -277.443591 9.4456 BFGS: 64 23:44:19 -277.876979 9.4913 BFGS: 65 23:44:19 -278.311028 9.5346 BFGS: 66 23:44:19 -278.746595 9.5758 BFGS: 67 23:44:19 -279.181838 9.6192 BFGS: 68 23:44:19 -279.618140 9.6655 BFGS: 69 23:44:19 -280.054539 9.7081 BFGS: 70 23:44:19 -280.491970 9.7464 BFGS: 71 23:44:19 -280.930156 9.7817 BFGS: 72 23:44:19 -281.368884 9.8146 BFGS: 73 23:44:19 -281.807987 9.8453 BFGS: 74 23:44:19 -282.247319 9.8738 BFGS: 75 23:44:19 -282.686755 9.9002 BFGS: 76 23:44:19 -283.126175 9.9244 BFGS: 77 23:44:19 -283.565464 9.9464 BFGS: 78 23:44:20 -284.004508 9.9660 BFGS: 79 23:44:20 -284.443988 9.9884 BFGS: 80 23:44:20 -284.882369 10.0053 BFGS: 81 23:44:20 -285.320357 10.0196 BFGS: 82 23:44:20 -285.757837 10.0306 BFGS: 83 23:44:20 -286.194606 10.0382 BFGS: 84 23:44:20 -286.630480 10.0426 BFGS: 85 23:44:20 -287.065284 10.0435 BFGS: 86 23:44:20 -287.498852 10.0409 BFGS: 87 23:44:20 -287.931020 10.0347 BFGS: 88 23:44:20 -288.361627 10.0247 BFGS: 89 23:44:20 -288.790514 10.0108 BFGS: 90 23:44:20 -289.217526 9.9928 BFGS: 91 23:44:20 -289.642508 9.9705 BFGS: 92 23:44:20 -290.065311 9.9439 BFGS: 93 23:44:20 -290.485788 9.9126 BFGS: 94 23:44:20 -290.903800 9.8766 BFGS: 95 23:44:20 -291.319216 9.8356 BFGS: 96 23:44:20 -291.732020 9.7895 BFGS: 97 23:44:20 -292.141690 9.7413 BFGS: 98 23:44:20 -292.548705 9.6861 BFGS: 99 23:44:20 -292.952965 9.6279 BFGS: 100 23:44:20 -293.354503 9.5599 BFGS: 101 23:44:20 -293.752913 9.4852 BFGS: 102 23:44:20 -294.148147 9.4040 BFGS: 103 23:44:20 -294.540178 9.3161 BFGS: 104 23:44:20 -294.929317 9.2179 BFGS: 105 23:44:20 -295.314661 9.1177 BFGS: 106 23:44:20 -295.697089 9.0095 BFGS: 107 23:44:20 -296.076582 8.8930 BFGS: 108 23:44:20 -296.453170 8.7682 BFGS: 109 23:44:20 -296.826921 8.6347 BFGS: 110 23:44:20 -297.197926 8.4923 BFGS: 111 23:44:20 -297.566298 8.3406 BFGS: 112 23:44:20 -297.932160 8.1793 BFGS: 113 23:44:20 -298.295642 8.0080 BFGS: 114 23:44:20 -298.656874 7.8263 BFGS: 115 23:44:20 -299.015981 7.6336 BFGS: 116 23:44:20 -299.373081 7.4296 BFGS: 117 23:44:20 -299.728275 7.2138 BFGS: 118 23:44:20 -300.081651 6.9857 BFGS: 119 23:44:20 -300.433275 6.7449 BFGS: 120 23:44:21 -300.783192 6.4908 BFGS: 121 23:44:21 -301.131425 6.2231 BFGS: 122 23:44:21 -301.477973 5.9413 BFGS: 123 23:44:21 -301.822817 5.6451 BFGS: 124 23:44:21 -302.165920 5.3343 BFGS: 125 23:44:21 -302.507231 5.0088 BFGS: 126 23:44:21 -302.846691 4.6685 BFGS: 127 23:44:21 -303.184244 4.3139 BFGS: 128 23:44:21 -303.519907 3.9415 BFGS: 129 23:44:21 -303.852105 3.5686 BFGS: 130 23:44:21 -304.183128 3.1820 BFGS: 131 23:44:21 -304.511533 2.7939 BFGS: 132 23:44:21 -304.838642 2.4057 BFGS: 133 23:44:21 -305.164478 2.0317 BFGS: 134 23:44:21 -305.489497 1.9662 BFGS: 135 23:44:21 -305.812283 2.1623 BFGS: 136 23:44:21 -306.134831 2.3773 BFGS: 137 23:44:21 -306.457548 2.6120 BFGS: 138 23:44:21 -306.780983 2.8636 BFGS: 139 23:44:21 -307.105799 3.1316 BFGS: 140 23:44:21 -307.432769 3.4152 BFGS: 141 23:44:21 -307.762719 3.7140 BFGS: 142 23:44:21 -308.096435 4.0278 BFGS: 143 23:44:21 -308.434356 4.5017 BFGS: 144 23:44:21 -308.771114 5.1452 BFGS: 145 23:44:21 -309.109333 5.8205 BFGS: 146 23:44:21 -309.455594 6.5444 BFGS: 147 23:44:21 -309.810289 7.3131 BFGS: 148 23:44:21 -310.178607 8.1392 BFGS: 149 23:44:21 -310.566764 9.0253 BFGS: 150 23:44:21 -310.982893 9.9853 BFGS: 151 23:44:21 -311.438164 11.0398 BFGS: 152 23:44:21 -311.945048 12.2003 BFGS: 153 23:44:21 -312.521299 13.4830 BFGS: 154 23:44:21 -313.190483 14.9039 BFGS: 155 23:44:21 -313.982777 16.4771 BFGS: 156 23:44:21 -314.932294 18.2088 BFGS: 157 23:44:21 -316.062856 20.0848 BFGS: 158 23:44:21 -317.344357 22.0443 BFGS: 159 23:44:22 -318.602690 23.9261 BFGS: 160 23:44:22 -319.531766 25.4673 BFGS: 161 23:44:22 -319.954864 26.0965 BFGS: 162 23:44:22 -320.242859 25.2336 BFGS: 163 23:44:22 -320.513032 23.9504 BFGS: 164 23:44:22 -320.741381 22.7307 BFGS: 165 23:44:22 -320.932386 21.7013 BFGS: 166 23:44:22 -321.103108 20.8457 BFGS: 167 23:44:22 -321.265469 20.1292 BFGS: 168 23:44:22 -321.426210 19.5184 BFGS: 169 23:44:22 -321.588720 18.9855 BFGS: 170 23:44:22 -321.754490 18.5092 BFGS: 171 23:44:22 -321.923987 18.0734 BFGS: 172 23:44:22 -322.097328 17.6662 BFGS: 173 23:44:22 -322.273640 17.2775 BFGS: 174 23:44:22 -322.452729 16.9005 BFGS: 175 23:44:22 -322.634105 16.5312 BFGS: 176 23:44:22 -322.817099 16.1660 BFGS: 177 23:44:22 -323.001670 15.8055 BFGS: 178 23:44:22 -323.190252 15.4467 BFGS: 179 23:44:22 -323.379877 15.0880 BFGS: 180 23:44:22 -323.570193 14.7276 BFGS: 181 23:44:22 -323.761047 14.3653 BFGS: 182 23:44:22 -323.952341 14.0011 BFGS: 183 23:44:22 -324.144037 13.6321 BFGS: 184 23:44:22 -324.337393 13.2640 BFGS: 185 23:44:22 -324.530793 12.8954 BFGS: 186 23:44:22 -324.724415 12.5259 BFGS: 187 23:44:22 -324.918217 12.1556 BFGS: 188 23:44:22 -325.112139 11.9320 BFGS: 189 23:44:22 -325.306123 11.9325 BFGS: 190 23:44:22 -325.500109 11.9326 BFGS: 191 23:44:22 -325.694036 11.9324 BFGS: 192 23:44:22 -325.887848 11.9319 BFGS: 193 23:44:22 -326.082243 11.9310 BFGS: 194 23:44:22 -326.275838 11.9287 BFGS: 195 23:44:22 -326.469400 11.9269 BFGS: 196 23:44:23 -326.662632 11.9248 BFGS: 197 23:44:23 -326.855452 11.9223 BFGS: 198 23:44:23 -327.047802 11.9194 BFGS: 199 23:44:23 -327.239627 11.9159 BFGS: 200 23:44:23 -327.430872 11.9120 BFGS: 201 23:44:23 -327.621485 11.9076 BFGS: 202 23:44:23 -327.811416 11.9026 BFGS: 203 23:44:23 -328.000616 11.8971 BFGS: 204 23:44:23 -328.189039 11.8909 BFGS: 205 23:44:23 -328.376641 11.8841 BFGS: 206 23:44:23 -328.563383 11.8767 BFGS: 207 23:44:23 -328.749225 11.8685 BFGS: 208 23:44:23 -328.934135 11.8596 BFGS: 209 23:44:23 -329.118081 11.8500 BFGS: 210 23:44:23 -329.301037 11.8395 BFGS: 211 23:44:23 -329.482981 11.8281 BFGS: 212 23:44:23 -329.663895 11.8158 BFGS: 213 23:44:23 -329.843765 11.8026 BFGS: 214 23:44:23 -330.022583 11.7884 BFGS: 215 23:44:23 -330.200347 11.7730 BFGS: 216 23:44:23 -330.377059 11.7566 BFGS: 217 23:44:23 -330.552727 11.7389 BFGS: 218 23:44:23 -330.727366 11.7200 BFGS: 219 23:44:23 -330.900995 11.6998 BFGS: 220 23:44:23 -331.073641 11.6782 BFGS: 221 23:44:23 -331.245337 11.6550 BFGS: 222 23:44:23 -331.416122 11.6303 BFGS: 223 23:44:23 -331.586042 11.6040 BFGS: 224 23:44:23 -331.755149 11.5759 BFGS: 225 23:44:23 -331.923500 11.5459 BFGS: 226 23:44:23 -332.091162 11.5140 BFGS: 227 23:44:23 -332.258204 11.4800 BFGS: 228 23:44:23 -332.424703 11.4438 BFGS: 229 23:44:23 -332.590742 11.4053 BFGS: 230 23:44:23 -332.756883 11.3644 BFGS: 231 23:44:23 -332.922476 11.3206 BFGS: 232 23:44:23 -333.088060 11.2746 BFGS: 233 23:44:23 -333.253560 11.6410 BFGS: 234 23:44:24 -333.419189 12.0342 BFGS: 235 23:44:24 -333.584916 12.4258 BFGS: 236 23:44:24 -333.750854 12.8153 BFGS: 237 23:44:24 -333.917113 13.2019 BFGS: 238 23:44:24 -334.083800 13.5851 BFGS: 239 23:44:24 -334.251025 13.9643 BFGS: 240 23:44:24 -334.418894 14.3391 BFGS: 241 23:44:24 -334.587512 14.7090 BFGS: 242 23:44:24 -334.756984 15.0736 BFGS: 243 23:44:24 -334.927411 15.4326 BFGS: 244 23:44:24 -335.098928 15.7824 BFGS: 245 23:44:24 -335.270860 16.1299 BFGS: 246 23:44:24 -335.444562 16.4706 BFGS: 247 23:44:24 -335.619771 16.8023 BFGS: 248 23:44:24 -335.795905 17.1300 BFGS: 249 23:44:24 -335.974548 17.4503 BFGS: 250 23:44:24 -336.152865 17.7643 BFGS: 251 23:44:24 -336.333777 18.0703 BFGS: 252 23:44:24 -336.516398 18.3683 BFGS: 253 23:44:24 -336.700816 18.6581 BFGS: 254 23:44:24 -336.887105 18.9397 BFGS: 255 23:44:24 -337.075339 19.2127 BFGS: 256 23:44:24 -337.265600 19.4770 BFGS: 257 23:44:24 -337.457973 19.7322 BFGS: 258 23:44:24 -337.652549 19.9782 BFGS: 259 23:44:24 -337.849625 20.2121 BFGS: 260 23:44:24 -338.048870 20.4404 BFGS: 261 23:44:24 -338.250698 20.6583 BFGS: 262 23:44:24 -338.455230 20.8657 BFGS: 263 23:44:24 -338.662844 21.0640 BFGS: 264 23:44:24 -338.873574 21.2489 BFGS: 265 23:44:24 -339.087570 21.4210 BFGS: 266 23:44:24 -339.304767 21.5816 BFGS: 267 23:44:24 -339.520971 21.7255 BFGS: 268 23:44:24 -339.736388 21.8523 BFGS: 269 23:44:24 -339.951247 21.9620 BFGS: 270 23:44:24 -340.165797 22.0543 BFGS: 271 23:44:25 -340.380295 22.1294 BFGS: 272 23:44:25 -340.595006 22.1872 BFGS: 273 23:44:25 -340.810194 22.2280 BFGS: 274 23:44:25 -341.026113 22.2519 BFGS: 275 23:44:25 -341.243002 22.2595 BFGS: 276 23:44:25 -341.461079 22.2510 BFGS: 277 23:44:25 -341.680539 22.2272 BFGS: 278 23:44:25 -341.901547 22.1885 BFGS: 279 23:44:25 -342.124240 22.1357 BFGS: 280 23:44:25 -342.348723 22.0695 BFGS: 281 23:44:25 -342.575979 21.9949 BFGS: 282 23:44:25 -342.802858 21.9123 BFGS: 283 23:44:25 -343.031889 21.8162 BFGS: 284 23:44:25 -343.263478 21.7071 BFGS: 285 23:44:25 -343.495711 21.5990 BFGS: 286 23:44:25 -343.729445 21.4827 BFGS: 287 23:44:25 -343.965264 21.3585 BFGS: 288 23:44:25 -344.203087 21.2278 BFGS: 289 23:44:25 -344.442859 21.0914 BFGS: 290 23:44:25 -344.684514 20.9503 BFGS: 291 23:44:25 -344.927997 20.8054 BFGS: 292 23:44:25 -345.173257 20.6575 BFGS: 293 23:44:25 -345.420254 20.5075 BFGS: 294 23:44:25 -345.668959 20.3562 BFGS: 295 23:44:25 -345.919358 20.2043 BFGS: 296 23:44:25 -346.171445 20.0523 BFGS: 297 23:44:25 -346.425262 19.9009 BFGS: 298 23:44:25 -346.679416 19.7553 BFGS: 299 23:44:25 -346.935539 19.6099 BFGS: 300 23:44:25 -347.193556 19.4665 BFGS: 301 23:44:25 -347.453558 19.3248 BFGS: 302 23:44:25 -347.715551 19.1855 BFGS: 303 23:44:25 -347.979603 19.0485 BFGS: 304 23:44:25 -348.245755 18.9143 BFGS: 305 23:44:25 -348.514071 18.7830 BFGS: 306 23:44:25 -348.784607 18.6547 BFGS: 307 23:44:26 -349.057431 18.5294 BFGS: 308 23:44:26 -349.332606 18.4074 BFGS: 309 23:44:26 -349.610695 18.2881 BFGS: 310 23:44:26 -349.889938 18.1733 BFGS: 311 23:44:26 -350.171728 18.0622 BFGS: 312 23:44:26 -350.456586 17.9556 BFGS: 313 23:44:26 -350.743283 17.8507 BFGS: 314 23:44:26 -351.032801 17.7486 BFGS: 315 23:44:26 -351.325381 17.6491 BFGS: 316 23:44:26 -351.620589 17.5527 BFGS: 317 23:44:26 -351.918744 17.4588 BFGS: 318 23:44:26 -352.219924 17.3673 BFGS: 319 23:44:26 -352.524202 17.2779 BFGS: 320 23:44:26 -352.831656 17.1906 BFGS: 321 23:44:26 -353.142449 17.1068 BFGS: 322 23:44:26 -353.456035 17.0242 BFGS: 323 23:44:26 -353.773145 16.9427 BFGS: 324 23:44:26 -354.094027 16.8625 BFGS: 325 23:44:26 -354.416085 16.7882 BFGS: 326 23:44:26 -354.740849 16.7160 BFGS: 327 23:44:26 -355.069904 16.6439 BFGS: 328 23:44:26 -355.403354 16.5713 BFGS: 329 23:44:26 -355.741257 16.4985 BFGS: 330 23:44:26 -356.083735 16.4250 BFGS: 331 23:44:26 -356.430905 16.3510 BFGS: 332 23:44:26 -356.782925 16.2760 BFGS: 333 23:44:26 -357.139963 16.2000 BFGS: 334 23:44:26 -357.502219 16.1227 BFGS: 335 23:44:26 -357.870007 16.0427 BFGS: 336 23:44:26 -358.242719 15.9633 BFGS: 337 23:44:26 -358.621508 15.8814 BFGS: 338 23:44:26 -359.006681 15.7986 BFGS: 339 23:44:26 -359.397782 15.7123 BFGS: 340 23:44:26 -359.795900 15.6230 BFGS: 341 23:44:26 -360.201416 15.5304 BFGS: 342 23:44:26 -360.614731 15.4342 BFGS: 343 23:44:26 -361.036326 15.3346 BFGS: 344 23:44:26 -361.466945 15.2298 BFGS: 345 23:44:26 -361.904294 15.1246 BFGS: 346 23:44:26 -362.351891 15.0126 BFGS: 347 23:44:26 -362.809739 14.8963 BFGS: 348 23:44:26 -363.278763 14.7740 BFGS: 349 23:44:27 -363.759456 14.6469 BFGS: 350 23:44:27 -364.250196 14.5163 BFGS: 351 23:44:27 -364.754566 14.3783 BFGS: 352 23:44:27 -365.272901 14.2341 BFGS: 353 23:44:27 -365.806276 14.0792 BFGS: 354 23:44:27 -366.349150 13.9284 BFGS: 355 23:44:27 -366.909185 13.7690 BFGS: 356 23:44:27 -367.486476 13.6030 BFGS: 357 23:44:27 -368.081659 13.4299 BFGS: 358 23:44:27 -368.694989 13.2508 BFGS: 359 23:44:27 -369.326980 13.0661 BFGS: 360 23:44:27 -369.973901 12.8790 BFGS: 361 23:44:27 -370.639551 12.6876 BFGS: 362 23:44:27 -371.323671 12.4953 BFGS: 363 23:44:27 -372.021034 12.3027 BFGS: 364 23:44:27 -372.735617 12.1078 BFGS: 365 23:44:27 -373.465167 11.9138 BFGS: 366 23:44:27 -374.208011 11.7214 BFGS: 367 23:44:27 -374.961816 11.5326 BFGS: 368 23:44:27 -375.724217 11.3458 BFGS: 369 23:44:27 -376.489899 11.1703 BFGS: 370 23:44:27 -377.260365 11.0016 BFGS: 371 23:44:27 -378.027376 10.8424 BFGS: 372 23:44:27 -378.794711 10.6907 BFGS: 373 23:44:27 -379.560377 10.5475 BFGS: 374 23:44:27 -380.323379 10.4138 BFGS: 375 23:44:27 -381.081613 10.2890 BFGS: 376 23:44:27 -381.829704 10.1740 BFGS: 377 23:44:27 -382.554913 10.0707 BFGS: 378 23:44:27 -383.260204 9.9777 BFGS: 379 23:44:27 -383.949178 9.8937 BFGS: 380 23:44:27 -384.625887 9.8170 BFGS: 381 23:44:27 -385.294586 9.7458 BFGS: 382 23:44:27 -385.959619 9.6783 BFGS: 383 23:44:27 -386.625347 9.6123 BFGS: 384 23:44:27 -387.296142 9.5458 BFGS: 385 23:44:27 -387.976466 9.4759 BFGS: 386 23:44:27 -388.668346 9.4039 BFGS: 387 23:44:27 -389.382827 9.3229 BFGS: 388 23:44:27 -390.119466 9.2336 BFGS: 389 23:44:27 -390.886412 9.1322 BFGS: 390 23:44:28 -391.688845 9.0167 BFGS: 391 23:44:28 -392.535098 8.8836 BFGS: 392 23:44:28 -393.434293 8.7296 BFGS: 393 23:44:28 -394.398951 8.5501 BFGS: 394 23:44:28 -395.445613 8.3394 BFGS: 395 23:44:28 -396.598475 8.0896 BFGS: 396 23:44:28 -397.894965 7.7888 BFGS: 397 23:44:28 -399.304214 7.4407 BFGS: 398 23:44:28 -400.317199 7.1722 BFGS: 399 23:44:28 -401.119775 6.9443 BFGS: 400 23:44:28 -401.798341 6.7405 BFGS: 401 23:44:28 -402.397614 6.5535 BFGS: 402 23:44:28 -402.942801 6.8692 BFGS: 403 23:44:28 -403.449165 7.1579 BFGS: 404 23:44:28 -403.926511 7.4105 BFGS: 405 23:44:28 -404.381752 7.6285 BFGS: 406 23:44:28 -404.819107 7.8288 BFGS: 407 23:44:28 -405.242728 8.0145 BFGS: 408 23:44:28 -405.654265 8.1832 BFGS: 409 23:44:28 -406.056193 8.3418 BFGS: 410 23:44:28 -406.449559 8.4875 BFGS: 411 23:44:28 -406.836205 8.6275 BFGS: 412 23:44:28 -407.216717 8.7570 BFGS: 413 23:44:28 -407.592311 8.8833 BFGS: 414 23:44:28 -407.963273 9.0007 BFGS: 415 23:44:28 -408.330926 9.1185 BFGS: 416 23:44:28 -408.694865 9.2268 BFGS: 417 23:44:28 -409.056617 9.3384 BFGS: 418 23:44:28 -409.415386 9.4427 BFGS: 419 23:44:28 -409.772598 9.5469 BFGS: 420 23:44:28 -410.127821 9.6405 BFGS: 421 23:44:28 -410.482754 9.7448 BFGS: 422 23:44:28 -410.835429 9.8331 BFGS: 423 23:44:28 -411.188490 9.9361 BFGS: 424 23:44:28 -411.539483 10.0199 BFGS: 425 23:44:28 -411.891409 10.1210 BFGS: 426 23:44:28 -412.241579 10.2021 BFGS: 427 23:44:28 -412.592957 10.3002 BFGS: 428 23:44:28 -412.943083 10.3804 BFGS: 429 23:44:28 -413.294464 10.4745 BFGS: 430 23:44:29 -413.645170 10.5547 BFGS: 431 23:44:29 -413.997087 10.6449 BFGS: 432 23:44:29 -414.348833 10.7249 BFGS: 433 23:44:29 -414.701745 10.8118 BFGS: 434 23:44:29 -415.055352 10.8980 BFGS: 435 23:44:29 -415.409072 10.9786 BFGS: 436 23:44:29 -415.763865 11.0563 BFGS: 437 23:44:29 -416.119866 11.1374 BFGS: 438 23:44:29 -416.476526 11.2146 BFGS: 439 23:44:29 -416.834266 11.2937 BFGS: 440 23:44:29 -417.192719 11.3696 BFGS: 441 23:44:29 -417.552175 11.4467 BFGS: 442 23:44:29 -417.912333 11.5212 BFGS: 443 23:44:29 -418.273377 11.5963 BFGS: 444 23:44:29 -418.635040 11.6693 BFGS: 445 23:44:29 -418.997418 11.7424 BFGS: 446 23:44:29 -419.360256 11.8135 BFGS: 447 23:44:29 -419.723688 11.8846 BFGS: 448 23:44:29 -420.087174 11.9530 BFGS: 449 23:44:29 -420.450497 12.0188 BFGS: 450 23:44:29 -420.814425 12.0860 BFGS: 451 23:44:29 -421.178190 12.1528 BFGS: 452 23:44:29 -421.541442 12.2182 BFGS: 453 23:44:29 -421.903941 12.2825 BFGS: 454 23:44:29 -422.265643 12.3475 BFGS: 455 23:44:29 -422.625420 12.4079 BFGS: 456 23:44:29 -422.984309 12.4667 BFGS: 457 23:44:29 -423.340774 12.5257 BFGS: 458 23:44:29 -423.694738 12.5818 BFGS: 459 23:44:29 -424.045895 12.6384 BFGS: 460 23:44:29 -424.393427 12.6915 BFGS: 461 23:44:29 -424.737043 12.7446 BFGS: 462 23:44:29 -425.075857 12.7941 BFGS: 463 23:44:29 -425.409457 12.8434 BFGS: 464 23:44:29 -425.736849 12.8886 BFGS: 465 23:44:29 -426.057483 12.9333 BFGS: 466 23:44:29 -426.370231 12.9736 BFGS: 467 23:44:29 -426.674659 13.0129 BFGS: 468 23:44:30 -426.970451 13.0541 BFGS: 469 23:44:30 -427.254746 13.0862 BFGS: 470 23:44:30 -427.527697 13.1217 BFGS: 471 23:44:30 -427.786241 13.1441 BFGS: 472 23:44:30 -428.029972 13.1664 BFGS: 473 23:44:30 -428.256555 13.1742 BFGS: 474 23:44:30 -428.465084 13.1802 BFGS: 475 23:44:30 -428.652944 13.1635 BFGS: 476 23:44:30 -428.819744 13.1390 BFGS: 477 23:44:30 -428.964642 13.0593 BFGS: 478 23:44:30 -429.090025 12.9324 BFGS: 479 23:44:30 -429.194742 13.4576 BFGS: 480 23:44:30 -429.396379 14.0473 BFGS: 481 23:44:30 -429.534758 14.1084 BFGS: 482 23:44:30 -429.647608 13.9946 BFGS: 483 23:44:30 -429.743576 13.7847 BFGS: 484 23:44:30 -429.823958 13.5353 BFGS: 485 23:44:30 -429.889850 13.2520 BFGS: 486 23:44:30 -429.941628 12.9458 BFGS: 487 23:44:30 -429.980989 12.5984 BFGS: 488 23:44:30 -430.007148 12.3376 BFGS: 489 23:44:30 -430.044045 12.0578 BFGS: 490 23:44:30 -430.115152 11.6935 BFGS: 491 23:44:30 -430.185859 11.4967 BFGS: 492 23:44:30 -430.240918 11.4318 BFGS: 493 23:44:30 -430.289576 11.4210 BFGS: 494 23:44:30 -430.332830 11.4355 BFGS: 495 23:44:30 -430.370243 11.4583 BFGS: 496 23:44:30 -430.400957 11.4761 BFGS: 497 23:44:30 -430.423763 11.4710 BFGS: 498 23:44:30 -430.434289 11.4262 BFGS: 499 23:44:30 -430.443410 11.3263 BFGS: 500 23:44:30 -430.449136 11.2042 BFGS: 501 23:44:30 -430.451891 11.1119 BFGS: 502 23:44:30 -430.453200 11.0422 BFGS: 503 23:44:30 -430.453734 10.9988 BFGS: 504 23:44:30 -430.453946 10.9620 BFGS: 505 23:44:30 -430.454016 10.9480 BFGS: 506 23:44:31 -430.454124 10.9180 BFGS: 507 23:44:31 -430.454211 10.9028 BFGS: 508 23:44:31 -430.454618 10.8551 BFGS: 509 23:44:31 -430.455486 10.7915 BFGS: 510 23:44:31 -430.457931 10.6789 BFGS: 511 23:44:31 -430.464119 10.5017 BFGS: 512 23:44:31 -430.480419 10.3784 BFGS: 513 23:44:31 -430.522580 10.2902 BFGS: 514 23:44:31 -430.631622 10.1352 BFGS: 515 23:44:31 -430.874579 9.8966 BFGS: 516 23:44:31 -431.267715 9.6217 BFGS: 517 23:44:31 -431.863232 9.2956 BFGS: 518 23:44:31 -432.711426 8.8980 BFGS: 519 23:44:31 -433.582151 8.5286 BFGS: 520 23:44:31 -434.394809 8.2052 BFGS: 521 23:44:31 -435.182038 7.9050 BFGS: 522 23:44:31 -435.955966 7.6183 BFGS: 523 23:44:31 -436.721196 7.3409 BFGS: 524 23:44:31 -437.478972 7.0708 BFGS: 525 23:44:31 -438.216940 6.8178 BFGS: 526 23:44:31 -438.957330 6.5604 BFGS: 527 23:44:31 -439.684305 6.3142 BFGS: 528 23:44:31 -440.399419 6.0753 BFGS: 529 23:44:31 -441.092238 5.8527 BFGS: 530 23:44:31 -441.764295 5.6442 BFGS: 531 23:44:31 -442.425846 5.4407 BFGS: 532 23:44:31 -443.066128 5.2532 BFGS: 533 23:44:31 -443.687016 5.0794 BFGS: 534 23:44:31 -444.286924 4.9218 BFGS: 535 23:44:31 -444.867028 4.7802 BFGS: 536 23:44:31 -445.428219 4.6550 BFGS: 537 23:44:31 -445.972391 4.5461 BFGS: 538 23:44:31 -446.495136 4.4607 BFGS: 539 23:44:31 -447.003354 4.3926 BFGS: 540 23:44:31 -447.511667 4.3279 BFGS: 541 23:44:31 -448.011688 4.2784 BFGS: 542 23:44:31 -448.511278 4.2337 BFGS: 543 23:44:32 -449.033596 4.1808 BFGS: 544 23:44:32 -449.577461 4.1281 BFGS: 545 23:44:32 -450.146038 4.0718 BFGS: 546 23:44:32 -450.735606 4.0149 BFGS: 547 23:44:32 -451.343550 3.9569 BFGS: 548 23:44:32 -451.965794 3.9020 BFGS: 549 23:44:32 -452.607386 3.8416 BFGS: 550 23:44:32 -453.235082 3.7989 BFGS: 551 23:44:32 -453.866060 3.7510 BFGS: 552 23:44:32 -454.492129 3.7045 BFGS: 553 23:44:32 -455.144205 3.6335 BFGS: 554 23:44:32 -455.833998 3.5268 BFGS: 555 23:44:32 -456.568265 3.3722 BFGS: 556 23:44:32 -457.365129 3.1376 BFGS: 557 23:44:32 -458.258559 2.7513 BFGS: 558 23:44:32 -458.751927 2.4246 BFGS: 559 23:44:32 -459.061427 2.1567 BFGS: 560 23:44:32 -459.287083 1.9270 BFGS: 561 23:44:32 -459.465673 1.7200 BFGS: 562 23:44:32 -459.612654 1.5252 BFGS: 563 23:44:32 -459.735163 1.3358 BFGS: 564 23:44:32 -459.836541 1.1468 BFGS: 565 23:44:32 -459.918440 0.9546 BFGS: 566 23:44:32 -459.980932 0.7599 BFGS: 567 23:44:32 -460.024464 0.5584 BFGS: 568 23:44:32 -460.048764 0.3402 BFGS: 569 23:44:32 -460.054224 0.2574 BFGS: 570 23:44:32 -460.055850 0.2323 BFGS: 571 23:44:32 -460.061927 0.1547 BFGS: 572 23:44:32 -460.063459 0.1091 BFGS: 573 23:44:32 -460.063891 0.0653 BFGS: 574 23:44:32 -460.064004 0.0414 BFGS: 575 23:44:32 -460.064056 0.0231 BFGS: 576 23:44:32 -460.064079 0.0038 BFGS: 577 23:44:32 -460.064080 0.0009 BFGS: 578 23:44:32 -460.064080 0.0002 BFGS: 579 23:44:33 -460.064080 0.0001 BFGS: 580 23:44:33 -460.064080 0.0000 BFGS: 581 23:44:33 -460.064080 0.0000 BFGS: 582 23:44:33 -460.064080 0.0000 BFGS: 583 23:44:33 -460.064080 0.0000 BFGS: 584 23:44:33 -460.064080 0.0000 BFGS: 585 23:44:33 -460.064080 0.0000 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