element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', '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: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 16:05:06 -172.841507 21.831460 BFGS: 1 16:05:06 -193.657878 18.172092 BFGS: 2 16:05:06 -209.016035 19.973040 BFGS: 3 16:05:06 -222.537682 15.024854 BFGS: 4 16:05:06 -232.444474 12.674313 BFGS: 5 16:05:06 -240.294774 7.689686 BFGS: 6 16:05:06 -246.232340 6.416511 BFGS: 7 16:05:06 -250.888506 3.030832 BFGS: 8 16:05:06 -253.138787 3.538730 BFGS: 9 16:05:06 -254.129871 4.179802 BFGS: 10 16:05:06 -254.811918 4.635841 BFGS: 11 16:05:06 -255.404680 4.923848 BFGS: 12 16:05:06 -255.975859 5.152623 BFGS: 13 16:05:06 -256.542922 5.348873 BFGS: 14 16:05:06 -257.111958 5.522688 BFGS: 15 16:05:07 -257.684629 5.686184 BFGS: 16 16:05:07 -258.260947 5.839611 BFGS: 17 16:05:07 -258.840808 5.990818 BFGS: 18 16:05:07 -259.422306 6.144715 BFGS: 19 16:05:07 -260.007000 6.297244 BFGS: 20 16:05:07 -260.595626 6.445550 BFGS: 21 16:05:07 -261.189580 6.591258 BFGS: 22 16:05:07 -261.790708 6.739541 BFGS: 23 16:05:07 -262.398961 6.879588 BFGS: 24 16:05:07 -263.016082 7.017182 BFGS: 25 16:05:07 -263.642580 7.152266 BFGS: 26 16:05:07 -264.279571 7.284977 BFGS: 27 16:05:07 -264.928601 7.415666 BFGS: 28 16:05:07 -265.590034 7.544277 BFGS: 29 16:05:07 -266.265124 7.676657 BFGS: 30 16:05:07 -266.955722 7.807955 BFGS: 31 16:05:07 -267.662136 7.936150 BFGS: 32 16:05:07 -268.385532 8.059190 BFGS: 33 16:05:07 -269.126495 8.183051 BFGS: 34 16:05:07 -269.885900 8.304791 BFGS: 35 16:05:07 -270.664833 8.431879 BFGS: 36 16:05:07 -271.464441 8.555015 BFGS: 37 16:05:07 -272.286135 8.697557 BFGS: 38 16:05:07 -273.128864 8.819571 BFGS: 39 16:05:07 -273.996001 8.942939 BFGS: 40 16:05:07 -274.889130 9.067975 BFGS: 41 16:05:07 -275.810016 9.195041 BFGS: 42 16:05:07 -276.760827 9.326577 BFGS: 43 16:05:07 -277.743816 9.458830 BFGS: 44 16:05:07 -278.761491 9.594529 BFGS: 45 16:05:07 -279.816926 9.739680 BFGS: 46 16:05:07 -280.913343 9.885338 BFGS: 47 16:05:07 -282.055528 10.034726 BFGS: 48 16:05:07 -283.248333 10.190411 BFGS: 49 16:05:08 -284.497937 10.353298 BFGS: 50 16:05:08 -285.811926 10.524449 BFGS: 51 16:05:08 -287.199725 10.705115 BFGS: 52 16:05:08 -288.673508 10.899550 BFGS: 53 16:05:08 -290.248613 11.103450 BFGS: 54 16:05:08 -291.943358 11.322160 BFGS: 55 16:05:08 -293.783351 11.564940 BFGS: 56 16:05:08 -295.800140 11.825342 BFGS: 57 16:05:08 -298.035945 12.104076 BFGS: 58 16:05:08 -300.540391 12.406019 BFGS: 59 16:05:08 -303.377776 12.735889 BFGS: 60 16:05:08 -306.624701 13.084562 BFGS: 61 16:05:08 -310.377300 13.451373 BFGS: 62 16:05:08 -314.728516 13.812278 BFGS: 63 16:05:09 -319.741725 14.112769 BFGS: 64 16:05:09 -325.368642 14.252534 BFGS: 65 16:05:09 -331.394962 14.113634 BFGS: 66 16:05:09 -337.275180 13.522049 BFGS: 67 16:05:09 -342.067838 12.796962 BFGS: 68 16:05:09 -346.158966 13.755717 BFGS: 69 16:05:09 -349.941362 17.621785 BFGS: 70 16:05:09 -353.396649 20.848767 BFGS: 71 16:05:09 -356.504709 23.399721 BFGS: 72 16:05:09 -359.447022 25.709573 BFGS: 73 16:05:09 -362.360472 28.068533 BFGS: 74 16:05:09 -365.268873 30.574627 BFGS: 75 16:05:10 -368.144297 33.214304 BFGS: 76 16:05:10 -370.937395 35.895217 BFGS: 77 16:05:10 -373.592766 38.459958 BFGS: 78 16:05:10 -376.075401 40.785705 BFGS: 79 16:05:10 -378.393136 42.860240 BFGS: 80 16:05:10 -380.591617 44.767490 BFGS: 81 16:05:10 -382.716710 46.604454 BFGS: 82 16:05:10 -384.801295 48.440803 BFGS: 83 16:05:10 -386.858886 50.327042 BFGS: 84 16:05:11 -388.897140 52.265944 BFGS: 85 16:05:11 -390.916333 54.254396 BFGS: 86 16:05:11 -392.921012 56.278434 BFGS: 87 16:05:11 -394.915775 58.318045 BFGS: 88 16:05:11 -396.912229 60.364317 BFGS: 89 16:05:11 -398.918884 62.423922 BFGS: 90 16:05:11 -400.945305 64.525650 BFGS: 91 16:05:11 -402.987300 66.683750 BFGS: 92 16:05:11 -405.045479 68.926898 BFGS: 93 16:05:11 -407.107241 71.265153 BFGS: 94 16:05:11 -409.170481 73.697037 BFGS: 95 16:05:11 -411.232806 76.231435 BFGS: 96 16:05:11 -413.290055 78.865178 BFGS: 97 16:05:11 -415.344445 81.609758 BFGS: 98 16:05:12 -417.391132 84.459212 BFGS: 99 16:05:12 -419.433323 87.439275 BFGS: 100 16:05:12 -421.461878 90.485109 BFGS: 101 16:05:12 -423.520757 93.507459 BFGS: 102 16:05:12 -425.539285 96.968557 BFGS: 103 16:05:12 -427.513670 99.838380 BFGS: 104 16:05:12 -429.499474 102.698600 BFGS: 105 16:05:12 -431.516785 105.532850 BFGS: 106 16:05:13 -433.562261 108.375019 BFGS: 107 16:05:13 -435.622858 111.198674 BFGS: 108 16:05:13 -437.687728 113.948309 BFGS: 109 16:05:13 -439.750740 116.572696 BFGS: 110 16:05:13 -441.808125 119.023028 BFGS: 111 16:05:13 -443.858111 121.265732 BFGS: 112 16:05:13 -445.896677 123.262763 BFGS: 113 16:05:14 -447.924369 125.004445 BFGS: 114 16:05:14 -449.941294 126.512312 BFGS: 115 16:05:14 -451.946863 127.770620 BFGS: 116 16:05:14 -453.941149 128.725884 BFGS: 117 16:05:14 -455.930304 129.368942 BFGS: 118 16:05:14 -457.918884 129.526397 BFGS: 119 16:05:14 -459.920467 129.486744 BFGS: 120 16:05:14 -461.934989 129.202865 BFGS: 121 16:05:14 -463.954268 128.776196 BFGS: 122 16:05:14 -465.988126 128.196213 BFGS: 123 16:05:14 -468.023989 127.561311 BFGS: 124 16:05:15 -470.085514 126.943579 BFGS: 125 16:05:15 -472.148996 126.441607 BFGS: 126 16:05:15 -474.242465 125.940893 BFGS: 127 16:05:15 -476.238771 125.429603 BFGS: 128 16:05:15 -478.204781 124.323474 BFGS: 129 16:05:15 -480.114686 122.770834 BFGS: 130 16:05:15 -482.037169 120.593527 BFGS: 131 16:05:15 -483.928484 118.219638 BFGS: 132 16:05:15 -485.820124 115.460190 BFGS: 133 16:05:15 -487.668282 112.655389 BFGS: 134 16:05:15 -489.478297 109.516224 BFGS: 135 16:05:15 -491.241349 106.160281 BFGS: 136 16:05:15 -492.951286 102.446001 BFGS: 137 16:05:15 -494.611155 98.657367 BFGS: 138 16:05:16 -496.232497 95.001058 BFGS: 139 16:05:16 -497.800713 91.311260 BFGS: 140 16:05:16 -499.338077 87.810806 BFGS: 141 16:05:16 -500.847629 84.527151 BFGS: 142 16:05:16 -502.318623 81.290196 BFGS: 143 16:05:16 -503.758504 78.187541 BFGS: 144 16:05:16 -505.179931 75.294827 BFGS: 145 16:05:16 -506.583486 72.580351 BFGS: 146 16:05:16 -507.977406 70.084181 BFGS: 147 16:05:16 -509.361524 67.774005 BFGS: 148 16:05:16 -510.732539 65.611052 BFGS: 149 16:05:16 -512.094378 63.617679 BFGS: 150 16:05:16 -513.460406 61.811636 BFGS: 151 16:05:16 -514.792744 60.035099 BFGS: 152 16:05:16 -516.536916 59.731029 BFGS: 153 16:05:16 -517.995049 58.441802 BFGS: 154 16:05:16 -519.461837 57.222129 BFGS: 155 16:05:16 -520.941605 56.098136 BFGS: 156 16:05:17 -522.559262 55.309494 BFGS: 157 16:05:17 -524.532715 55.134634 BFGS: 158 16:05:17 -526.287506 54.406500 BFGS: 159 16:05:17 -527.903179 53.619254 BFGS: 160 16:05:17 -529.352090 52.691644 BFGS: 161 16:05:17 -530.712699 51.772537 BFGS: 162 16:05:17 -532.013016 50.891518 BFGS: 163 16:05:17 -533.289051 50.091349 BFGS: 164 16:05:17 -534.556855 49.378575 BFGS: 165 16:05:17 -535.812370 48.738615 BFGS: 166 16:05:17 -537.057861 48.160816 BFGS: 167 16:05:17 -538.293013 47.636432 BFGS: 168 16:05:17 -539.514399 47.151539 BFGS: 169 16:05:17 -540.730467 46.700219 BFGS: 170 16:05:17 -541.942452 46.267496 BFGS: 171 16:05:18 -543.155751 45.848835 BFGS: 172 16:05:18 -544.372267 45.440347 BFGS: 173 16:05:18 -545.594327 45.043438 BFGS: 174 16:05:18 -546.820408 44.649949 BFGS: 175 16:05:18 -548.041526 44.264863 BFGS: 176 16:05:18 -549.258434 43.874171 BFGS: 177 16:05:18 -550.501448 43.489745 BFGS: 178 16:05:18 -551.760843 43.110384 BFGS: 179 16:05:18 -553.032165 42.734227 BFGS: 180 16:05:18 -554.314832 42.361568 BFGS: 181 16:05:18 -555.596636 41.995955 BFGS: 182 16:05:18 -556.889112 41.632894 BFGS: 183 16:05:18 -558.199092 41.279934 BFGS: 184 16:05:18 -559.527607 40.934544 BFGS: 185 16:05:19 -560.869786 40.598834 BFGS: 186 16:05:19 -562.234330 40.269626 BFGS: 187 16:05:19 -563.621304 39.953484 BFGS: 188 16:05:19 -565.034448 39.645678 BFGS: 189 16:05:19 -566.479395 39.349563 BFGS: 190 16:05:19 -567.956601 39.062849 BFGS: 191 16:05:19 -569.473914 38.786661 BFGS: 192 16:05:19 -571.034942 38.521657 BFGS: 193 16:05:19 -572.645705 38.266758 BFGS: 194 16:05:19 -574.299466 38.016301 BFGS: 195 16:05:19 -576.005012 37.782149 BFGS: 196 16:05:19 -577.768178 37.556387 BFGS: 197 16:05:19 -579.588755 37.340862 BFGS: 198 16:05:19 -581.459108 37.136290 BFGS: 199 16:05:20 -583.377326 36.943983 BFGS: 200 16:05:20 -585.335172 36.762997 BFGS: 201 16:05:20 -587.323865 36.594536 BFGS: 202 16:05:20 -589.342795 36.436086 BFGS: 203 16:05:20 -591.374077 36.291615 BFGS: 204 16:05:20 -593.409327 36.158088 BFGS: 205 16:05:20 -595.441855 36.035795 BFGS: 206 16:05:20 -597.462928 35.919312 BFGS: 207 16:05:20 -599.470120 35.815211 BFGS: 208 16:05:20 -601.463733 35.717050 BFGS: 209 16:05:20 -603.440885 35.622616 BFGS: 210 16:05:21 -605.403189 35.532214 BFGS: 211 16:05:21 -607.351153 35.449439 BFGS: 212 16:05:21 -609.278186 35.371696 BFGS: 213 16:05:21 -611.188870 35.298566 BFGS: 214 16:05:21 -613.082217 35.228142 BFGS: 215 16:05:21 -614.958730 35.162328 BFGS: 216 16:05:21 -616.812487 35.099573 BFGS: 217 16:05:21 -618.652304 35.036727 BFGS: 218 16:05:21 -620.475343 34.975440 BFGS: 219 16:05:21 -622.287105 34.915082 BFGS: 220 16:05:21 -624.089984 34.857661 BFGS: 221 16:05:21 -625.884420 34.800451 BFGS: 222 16:05:21 -627.668442 34.743850 BFGS: 223 16:05:21 -629.445981 34.688093 BFGS: 224 16:05:21 -631.218724 34.631887 BFGS: 225 16:05:21 -632.988555 34.580841 BFGS: 226 16:05:21 -634.755283 34.526210 BFGS: 227 16:05:22 -636.514566 34.471537 BFGS: 228 16:05:22 -638.270194 34.423296 BFGS: 229 16:05:22 -640.025586 34.377434 BFGS: 230 16:05:22 -641.779370 34.334504 BFGS: 231 16:05:22 -643.527100 34.293855 BFGS: 232 16:05:22 -645.271852 34.261724 BFGS: 233 16:05:22 -647.018718 34.227644 BFGS: 234 16:05:22 -648.770318 34.191947 BFGS: 235 16:05:22 -650.524145 34.159776 BFGS: 236 16:05:22 -652.287145 34.128101 BFGS: 237 16:05:22 -654.061844 34.096956 BFGS: 238 16:05:22 -655.849374 34.073504 BFGS: 239 16:05:22 -657.642895 34.046385 BFGS: 240 16:05:22 -659.449393 34.028574 BFGS: 241 16:05:22 -661.269021 34.010065 BFGS: 242 16:05:22 -663.106242 33.999244 BFGS: 243 16:05:23 -664.959761 33.991463 BFGS: 244 16:05:23 -666.828813 33.989417 BFGS: 245 16:05:23 -668.715097 34.541062 BFGS: 246 16:05:23 -670.614375 35.534200 BFGS: 247 16:05:23 -672.525714 36.555675 BFGS: 248 16:05:23 -674.456303 37.615414 BFGS: 249 16:05:23 -676.403196 38.709488 BFGS: 250 16:05:23 -678.376198 39.842163 BFGS: 251 16:05:23 -680.378211 41.013194 BFGS: 252 16:05:23 -682.411082 42.217974 BFGS: 253 16:05:23 -684.477047 43.441818 BFGS: 254 16:05:23 -686.573244 44.682432 BFGS: 255 16:05:23 -688.703360 45.928204 BFGS: 256 16:05:23 -690.868011 47.166886 BFGS: 257 16:05:24 -693.065285 48.382789 BFGS: 258 16:05:24 -695.303067 49.573672 BFGS: 259 16:05:24 -697.577437 50.722027 BFGS: 260 16:05:24 -699.889869 51.828377 BFGS: 261 16:05:24 -702.241704 52.881773 BFGS: 262 16:05:24 -704.633257 53.882010 BFGS: 263 16:05:24 -707.044377 54.803442 BFGS: 264 16:05:24 -709.491417 55.677822 BFGS: 265 16:05:24 -711.984068 56.506510 BFGS: 266 16:05:24 -714.522890 57.280200 BFGS: 267 16:05:24 -717.127014 58.010426 BFGS: 268 16:05:24 -719.800439 58.689742 BFGS: 269 16:05:24 -722.553437 59.307714 BFGS: 270 16:05:24 -725.381773 59.855389 BFGS: 271 16:05:24 -728.224438 60.327182 BFGS: 272 16:05:24 -731.030517 60.693329 BFGS: 273 16:05:25 -733.841405 60.962667 BFGS: 274 16:05:25 -736.665363 61.130674 BFGS: 275 16:05:25 -739.465963 61.198855 BFGS: 276 16:05:25 -742.221456 61.180241 BFGS: 277 16:05:25 -744.927725 61.088426 BFGS: 278 16:05:25 -747.588137 60.934605 BFGS: 279 16:05:25 -750.207797 60.730148 BFGS: 280 16:05:25 -752.788955 60.483748 BFGS: 281 16:05:25 -755.334163 60.198396 BFGS: 282 16:05:25 -757.851187 59.884038 BFGS: 283 16:05:25 -760.340721 59.543860 BFGS: 284 16:05:25 -762.807486 59.182601 BFGS: 285 16:05:25 -765.255579 58.802628 BFGS: 286 16:05:25 -767.688604 58.404865 BFGS: 287 16:05:25 -770.115978 57.995353 BFGS: 288 16:05:26 -772.535568 57.571631 BFGS: 289 16:05:26 -774.953974 57.137600 BFGS: 290 16:05:26 -777.374855 56.691021 BFGS: 291 16:05:26 -779.800725 56.231942 BFGS: 292 16:05:26 -782.234885 55.759162 BFGS: 293 16:05:26 -784.682956 55.276222 BFGS: 294 16:05:26 -787.136874 54.775045 BFGS: 295 16:05:26 -789.611606 54.263038 BFGS: 296 16:05:26 -792.105212 53.739826 BFGS: 297 16:05:26 -794.615044 53.205802 BFGS: 298 16:05:26 -797.151054 52.661443 BFGS: 299 16:05:26 -799.705016 52.110530 BFGS: 300 16:05:26 -802.289712 51.564604 BFGS: 301 16:05:26 -804.905094 51.018880 BFGS: 302 16:05:27 -807.558704 50.487771 BFGS: 303 16:05:27 -810.249999 49.975442 BFGS: 304 16:05:27 -812.996689 49.497995 BFGS: 305 16:05:27 -815.785275 49.058397 BFGS: 306 16:05:27 -818.672543 48.707122 BFGS: 307 16:05:27 -821.575403 48.399787 BFGS: 308 16:05:27 -824.737009 48.304159 BFGS: 309 16:05:27 -827.675697 48.143838 BFGS: 310 16:05:27 -831.719856 49.427213 BFGS: 311 16:05:27 -834.737900 49.354751 BFGS: 312 16:05:27 -838.971429 50.045737 BFGS: 313 16:05:27 -842.941066 50.308925 BFGS: 314 16:05:27 -846.920279 50.765061 BFGS: 315 16:05:28 -850.720145 51.152600 BFGS: 316 16:05:28 -854.217804 51.426466 BFGS: 317 16:05:28 -857.148833 51.272569 BFGS: 318 16:05:28 -859.634075 50.947324 BFGS: 319 16:05:28 -861.755000 50.412220 BFGS: 320 16:05:28 -863.568426 49.810679 BFGS: 321 16:05:28 -865.101357 49.177917 BFGS: 322 16:05:28 -866.384310 48.607053 BFGS: 323 16:05:28 -867.444328 48.112457 BFGS: 324 16:05:28 -868.325473 47.697851 BFGS: 325 16:05:28 -869.092231 47.295492 BFGS: 326 16:05:28 -869.796414 46.837759 BFGS: 327 16:05:28 -870.467895 46.337821 BFGS: 328 16:05:28 -871.126002 45.801221 BFGS: 329 16:05:29 -871.779752 45.237136 BFGS: 330 16:05:29 -872.434464 44.653431 BFGS: 331 16:05:29 -873.092058 44.049476 BFGS: 332 16:05:29 -873.753376 43.431412 BFGS: 333 16:05:29 -874.417274 42.794841 BFGS: 334 16:05:29 -875.082848 42.142607 BFGS: 335 16:05:29 -875.748435 41.479374 BFGS: 336 16:05:29 -876.410958 40.797578 BFGS: 337 16:05:29 -877.071162 40.112831 BFGS: 338 16:05:29 -877.724145 39.419256 BFGS: 339 16:05:29 -878.371337 38.731802 BFGS: 340 16:05:29 -879.012069 38.045187 BFGS: 341 16:05:30 -879.646607 37.366326 BFGS: 342 16:05:30 -880.275588 36.694472 BFGS: 343 16:05:30 -880.899360 36.023994 BFGS: 344 16:05:30 -881.519328 35.414847 BFGS: 345 16:05:30 -882.135926 34.949907 BFGS: 346 16:05:30 -882.749832 34.494756 BFGS: 347 16:05:30 -883.363064 34.033462 BFGS: 348 16:05:30 -883.977761 33.581954 BFGS: 349 16:05:30 -884.594696 33.131075 BFGS: 350 16:05:30 -885.215325 32.680222 BFGS: 351 16:05:30 -885.841851 32.225913 BFGS: 352 16:05:30 -886.476577 31.772596 BFGS: 353 16:05:30 -887.121623 31.311621 BFGS: 354 16:05:31 -887.779311 30.847135 BFGS: 355 16:05:31 -888.450273 30.358327 BFGS: 356 16:05:31 -889.135876 29.868987 BFGS: 357 16:05:31 -889.830494 29.354436 BFGS: 358 16:05:31 -890.535523 28.844319 BFGS: 359 16:05:31 -891.247906 28.300094 BFGS: 360 16:05:31 -891.974679 27.744779 BFGS: 361 16:05:31 -892.706830 27.167139 BFGS: 362 16:05:31 -893.452955 26.563810 BFGS: 363 16:05:31 -894.217645 25.934780 BFGS: 364 16:05:31 -895.000397 25.278083 BFGS: 365 16:05:31 -895.794543 25.017817 BFGS: 366 16:05:31 -896.606246 24.936331 BFGS: 367 16:05:31 -897.441478 24.911778 BFGS: 368 16:05:32 -898.335102 24.953903 BFGS: 369 16:05:32 -899.263910 25.020266 BFGS: 370 16:05:32 -900.236117 25.019982 BFGS: 371 16:05:32 -901.231128 25.044192 BFGS: 372 16:05:32 -902.265114 25.062820 BFGS: 373 16:05:32 -903.379415 25.146857 BFGS: 374 16:05:32 -904.498337 25.173380 BFGS: 375 16:05:33 -905.597379 25.215659 BFGS: 376 16:05:33 -906.993522 25.404262 BFGS: 377 16:05:33 -908.337685 25.488951 BFGS: 378 16:05:33 -910.017711 25.962176 BFGS: 379 16:05:33 -911.583878 26.317441 BFGS: 380 16:05:33 -912.958338 26.168626 BFGS: 381 16:05:33 -914.442023 26.318504 BFGS: 382 16:05:33 -915.923037 26.228156 BFGS: 383 16:05:34 -917.482970 26.408119 BFGS: 384 16:05:34 -919.035530 26.235769 BFGS: 385 16:05:34 -920.712493 26.780968 BFGS: 386 16:05:34 -922.439817 27.732696 BFGS: 387 16:05:34 -924.236830 27.075380 BFGS: 388 16:05:34 -925.988521 26.768346 BFGS: 389 16:05:34 -927.812306 26.477928 BFGS: 390 16:05:34 -929.170096 26.502748 BFGS: 391 16:05:35 -930.521677 26.966806 BFGS: 392 16:05:35 -932.060349 27.012795 BFGS: 393 16:05:35 -933.671739 27.020292 BFGS: 394 16:05:35 -935.339203 27.019143 BFGS: 395 16:05:35 -937.045148 27.019474 BFGS: 396 16:05:35 -938.777329 27.030376 BFGS: 397 16:05:35 -940.523622 27.050026 BFGS: 398 16:05:35 -942.261715 27.079960 BFGS: 399 16:05:35 -943.985373 27.119122 BFGS: 400 16:05:35 -945.691158 27.167719 BFGS: 401 16:05:35 -947.380732 27.224289 BFGS: 402 16:05:36 -949.051401 27.284838 BFGS: 403 16:05:36 -950.703752 27.349275 BFGS: 404 16:05:36 -952.339501 27.421079 BFGS: 405 16:05:36 -953.957011 27.493790 BFGS: 406 16:05:36 -955.558425 27.572016 BFGS: 407 16:05:36 -957.141225 27.651439 BFGS: 408 16:05:36 -958.705708 27.731335 BFGS: 409 16:05:36 -960.255569 27.815717 BFGS: 410 16:05:36 -961.789625 27.904725 BFGS: 411 16:05:36 -963.308203 27.994888 BFGS: 412 16:05:36 -964.812127 28.086310 BFGS: 413 16:05:37 -966.302251 28.179467 BFGS: 414 16:05:37 -967.777784 28.273175 BFGS: 415 16:05:37 -969.240935 28.368259 BFGS: 416 16:05:37 -970.692874 28.465722 BFGS: 417 16:05:37 -972.130006 28.561514 BFGS: 418 16:05:37 -973.552226 28.657923 BFGS: 419 16:05:37 -974.961244 28.753573 BFGS: 420 16:05:37 -976.355554 28.850054 BFGS: 421 16:05:37 -977.736166 28.941621 BFGS: 422 16:05:37 -979.104426 29.033693 BFGS: 423 16:05:38 -980.464433 29.120814 BFGS: 424 16:05:38 -981.815071 29.206223 BFGS: 425 16:05:38 -983.159535 29.288493 BFGS: 426 16:05:38 -984.496347 29.365526 BFGS: 427 16:05:38 -985.828935 29.439726 BFGS: 428 16:05:38 -987.157674 29.506486 BFGS: 429 16:05:38 -988.481199 29.566533 BFGS: 430 16:05:38 -989.804819 29.620672 BFGS: 431 16:05:38 -991.127924 29.665728 BFGS: 432 16:05:38 -992.449958 29.700859 BFGS: 433 16:05:38 -993.767840 29.720713 BFGS: 434 16:05:39 -995.088412 29.725169 BFGS: 435 16:05:39 -996.402730 29.714909 BFGS: 436 16:05:39 -997.709256 29.684264 BFGS: 437 16:05:39 -999.008431 29.631143 BFGS: 438 16:05:39 -1000.300739 29.553304 BFGS: 439 16:05:39 -1001.585764 29.445929 BFGS: 440 16:05:39 -1002.864292 29.305918 BFGS: 441 16:05:39 -1004.133903 29.122997 BFGS: 442 16:05:39 -1005.400081 28.901784 BFGS: 443 16:05:39 -1006.661914 28.631023 BFGS: 444 16:05:39 -1007.923161 28.309552 BFGS: 445 16:05:40 -1009.187240 27.925664 BFGS: 446 16:05:40 -1010.454964 27.472667 BFGS: 447 16:05:40 -1011.731803 26.936688 BFGS: 448 16:05:40 -1013.024640 26.308073 BFGS: 449 16:05:40 -1014.339265 25.664900 BFGS: 450 16:05:40 -1015.684315 25.282891 BFGS: 451 16:05:40 -1017.069805 24.556521 BFGS: 452 16:05:40 -1018.512608 23.225631 BFGS: 453 16:05:40 -1019.867407 20.677267 BFGS: 454 16:05:40 -1020.629220 19.827344 BFGS: 455 16:05:41 -1021.394271 19.758648 BFGS: 456 16:05:41 -1021.907056 19.727308 BFGS: 457 16:05:41 -1022.102377 20.050208 BFGS: 458 16:05:41 -1022.211131 19.805714 BFGS: 459 16:05:41 -1022.464567 20.113678 BFGS: 460 16:05:41 -1022.773359 19.286808 BFGS: 461 16:05:41 -1023.112012 19.157173 BFGS: 462 16:05:41 -1023.443279 18.344632 BFGS: 463 16:05:41 -1023.793251 18.014672 BFGS: 464 16:05:41 -1024.170631 17.778598 BFGS: 465 16:05:41 -1024.483748 17.824547 BFGS: 466 16:05:42 -1024.795954 17.936309 BFGS: 467 16:05:42 -1025.130544 18.105690 BFGS: 468 16:05:42 -1025.504314 18.342146 BFGS: 469 16:05:42 -1025.957308 18.733736 BFGS: 470 16:05:42 -1026.408391 19.337787 BFGS: 471 16:05:42 -1026.767444 19.831790 BFGS: 472 16:05:42 -1027.032091 20.069031 BFGS: 473 16:05:42 -1027.261334 20.188849 BFGS: 474 16:05:42 -1027.471392 20.222396 BFGS: 475 16:05:42 -1027.666839 20.190807 BFGS: 476 16:05:42 -1027.851116 20.090815 BFGS: 477 16:05:43 -1028.026875 19.925170 BFGS: 478 16:05:43 -1028.194690 19.691116 BFGS: 479 16:05:43 -1028.355005 19.379098 BFGS: 480 16:05:43 -1028.506409 18.978029 BFGS: 481 16:05:43 -1028.645860 18.467790 BFGS: 482 16:05:43 -1028.766783 17.794189 BFGS: 483 16:05:43 -1028.846818 16.984800 BFGS: 484 16:05:43 -1028.878244 16.675607 BFGS: 485 16:05:43 -1028.917941 16.347697 BFGS: 486 16:05:43 -1028.933930 16.309753 BFGS: 487 16:05:43 -1028.952983 16.342156 BFGS: 488 16:05:43 -1028.984699 16.378066 BFGS: 489 16:05:43 -1029.064722 16.361393 BFGS: 490 16:05:43 -1029.207815 16.129601 BFGS: 491 16:05:44 -1029.383761 15.626506 BFGS: 492 16:05:44 -1029.499916 15.163094 BFGS: 493 16:05:44 -1029.535652 15.021556 BFGS: 494 16:05:44 -1029.544233 15.019760 BFGS: 495 16:05:44 -1029.549051 15.052610 BFGS: 496 16:05:44 -1029.556244 15.112427 BFGS: 497 16:05:44 -1029.567589 15.180308 BFGS: 498 16:05:44 -1029.591991 15.254205 BFGS: 499 16:05:44 -1029.641140 15.270562 BFGS: 500 16:05:44 -1029.720579 15.082251 BFGS: 501 16:05:44 -1029.792775 14.651695 BFGS: 502 16:05:44 -1029.828739 14.259592 BFGS: 503 16:05:44 -1029.839835 14.028666 BFGS: 504 16:05:44 -1029.841066 14.024718 BFGS: 505 16:05:44 -1029.842499 14.029998 BFGS: 506 16:05:45 -1029.843866 14.032334 BFGS: 507 16:05:45 -1029.849319 14.033521 BFGS: 508 16:05:45 -1029.861495 14.026298 BFGS: 509 16:05:45 -1029.895295 13.997452 BFGS: 510 16:05:45 -1029.978732 13.924179 BFGS: 511 16:05:45 -1030.171654 13.728742 BFGS: 512 16:05:45 -1030.488283 13.444160 BFGS: 513 16:05:45 -1030.969710 13.044451 BFGS: 514 16:05:45 -1031.637738 12.541063 BFGS: 515 16:05:45 -1032.527582 11.896569 BFGS: 516 16:05:45 -1033.660666 11.099696 BFGS: 517 16:05:45 -1035.063982 10.118365 BFGS: 518 16:05:45 -1036.290043 9.254572 BFGS: 519 16:05:46 -1037.386935 8.475878 BFGS: 520 16:05:46 -1038.391809 7.754229 BFGS: 521 16:05:46 -1039.320830 7.076194 BFGS: 522 16:05:46 -1040.196860 6.435531 BFGS: 523 16:05:46 -1041.018960 6.152975 BFGS: 524 16:05:46 -1041.779681 5.891057 BFGS: 525 16:05:46 -1042.504037 5.637067 BFGS: 526 16:05:46 -1043.180551 5.401960 BFGS: 527 16:05:46 -1043.798009 5.244978 BFGS: 528 16:05:46 -1044.382048 5.174899 BFGS: 529 16:05:46 -1044.929242 5.133347 BFGS: 530 16:05:46 -1045.437005 5.124010 BFGS: 531 16:05:46 -1045.905153 5.141775 BFGS: 532 16:05:47 -1046.331771 5.190875 BFGS: 533 16:05:47 -1046.728231 5.264536 BFGS: 534 16:05:47 -1047.081723 5.363306 BFGS: 535 16:05:47 -1047.413837 5.466613 BFGS: 536 16:05:47 -1047.720079 5.583096 BFGS: 537 16:05:47 -1048.002445 5.709771 BFGS: 538 16:05:47 -1048.263128 5.842148 BFGS: 539 16:05:47 -1048.500352 5.981681 BFGS: 540 16:05:47 -1048.724597 6.123647 BFGS: 541 16:05:47 -1048.939145 6.256985 BFGS: 542 16:05:47 -1049.139958 6.389505 BFGS: 543 16:05:47 -1049.333295 6.519171 BFGS: 544 16:05:47 -1049.518916 6.647250 BFGS: 545 16:05:47 -1049.702826 6.761525 BFGS: 546 16:05:48 -1049.875858 6.873277 BFGS: 547 16:05:48 -1050.054757 6.964927 BFGS: 548 16:05:48 -1050.233908 7.057496 BFGS: 549 16:05:48 -1050.416250 7.147250 BFGS: 550 16:05:48 -1050.603870 7.233313 BFGS: 551 16:05:48 -1050.794119 7.306588 BFGS: 552 16:05:48 -1050.992563 7.372825 BFGS: 553 16:05:48 -1051.195849 7.433067 BFGS: 554 16:05:48 -1051.408520 7.477670 BFGS: 555 16:05:48 -1051.626085 7.520668 BFGS: 556 16:05:48 -1051.853766 7.548077 BFGS: 557 16:05:48 -1052.083260 7.571864 BFGS: 558 16:05:48 -1052.325691 7.578534 BFGS: 559 16:05:49 -1052.575393 7.579287 BFGS: 560 16:05:49 -1052.834505 7.570781 BFGS: 561 16:05:49 -1053.104487 7.557166 BFGS: 562 16:05:49 -1053.384606 7.549790 BFGS: 563 16:05:49 -1053.676190 7.564876 BFGS: 564 16:05:49 -1053.987924 7.605113 BFGS: 565 16:05:49 -1054.319174 7.708190 BFGS: 566 16:05:49 -1054.684269 7.910275 BFGS: 567 16:05:49 -1055.048143 8.245278 BFGS: 568 16:05:49 -1055.418369 8.720306 BFGS: 569 16:05:49 -1055.812386 9.372600 BFGS: 570 16:05:50 -1056.241106 10.194642 BFGS: 571 16:05:50 -1056.714525 11.228376 BFGS: 572 16:05:50 -1057.246273 12.541330 BFGS: 573 16:05:50 -1057.739727 14.172732 BFGS: 574 16:05:50 -1057.987972 15.434288 BFGS: 575 16:05:50 -1058.044444 16.234147 BFGS: 576 16:05:50 -1058.048863 16.050663 BFGS: 577 16:05:50 -1058.053151 16.120811 BFGS: 578 16:05:50 -1058.057581 16.086607 BFGS: 579 16:05:50 -1058.067561 15.988653 BFGS: 580 16:05:50 -1058.082928 15.898116 BFGS: 581 16:05:50 -1058.121114 15.746898 BFGS: 582 16:05:51 -1058.209430 15.537617 BFGS: 583 16:05:51 -1058.431613 15.262130 BFGS: 584 16:05:51 -1058.754665 14.891852 BFGS: 585 16:05:51 -1059.220468 14.523002 BFGS: 586 16:05:51 -1059.842440 13.984449 BFGS: 587 16:05:51 -1060.614849 13.343717 BFGS: 588 16:05:51 -1061.452367 12.576811 BFGS: 589 16:05:52 -1062.292818 11.814843 BFGS: 590 16:05:52 -1063.138107 11.033868 BFGS: 591 16:05:52 -1063.981581 10.272006 BFGS: 592 16:05:52 -1064.829103 9.534028 BFGS: 593 16:05:52 -1065.663506 8.863519 BFGS: 594 16:05:52 -1066.482544 8.268036 BFGS: 595 16:05:52 -1067.271527 7.787623 BFGS: 596 16:05:53 -1068.019730 7.433472 BFGS: 597 16:05:53 -1068.732223 7.206983 BFGS: 598 16:05:53 -1069.395142 7.083144 BFGS: 599 16:05:53 -1070.025130 7.079871 BFGS: 600 16:05:53 -1070.615163 7.101793 BFGS: 601 16:05:53 -1071.195017 7.315643 BFGS: 602 16:05:53 -1071.702879 7.385209 BFGS: 603 16:05:53 -1072.229727 7.593084 BFGS: 604 16:05:53 -1072.719888 7.658334 BFGS: 605 16:05:53 -1073.049319 7.539139 BFGS: 606 16:05:53 -1073.237640 7.378879 BFGS: 607 16:05:54 -1073.424486 7.435813 BFGS: 608 16:05:54 -1073.589665 6.919160 BFGS: 609 16:05:54 -1073.748292 6.661746 BFGS: 610 16:05:54 -1073.876753 6.295921 BFGS: 611 16:05:54 -1073.980911 5.961118 BFGS: 612 16:05:54 -1074.072748 5.817820 BFGS: 613 16:05:54 -1074.156942 5.780235 BFGS: 614 16:05:54 -1074.232536 5.981407 BFGS: 615 16:05:54 -1074.299306 5.953350 BFGS: 616 16:05:55 -1074.303019 6.054454 BFGS: 617 16:05:55 -1074.303997 6.027131 BFGS: 618 16:05:55 -1074.304230 6.052963 BFGS: 619 16:05:55 -1074.304441 6.073525 BFGS: 620 16:05:56 -1074.304509 6.080414 BFGS: 621 16:05:56 -1074.304570 6.071386 BFGS: 622 16:05:56 -1074.304607 6.077888 BFGS: 623 16:05:57 -1074.304642 6.078379 BFGS: 624 16:05:57 -1074.304664 6.085487 BFGS: 625 16:05:57 -1074.304677 6.089921 BFGS: 626 16:05:57 -1074.304683 6.093707 BFGS: 627 16:05:58 -1074.304686 6.095656 BFGS: 628 16:05:58 -1074.304687 6.096752 BFGS: 629 16:05:58 -1074.304687 6.097565 BFGS: 630 16:05:59 -1074.304687 6.097650 BFGS: 631 16:05:59 -1074.304688 6.098217 BFGS: 632 16:05:59 -1074.304689 6.098718 BFGS: 633 16:05:59 -1074.304691 6.099674 BFGS: 634 16:06:00 -1074.304698 6.101071 BFGS: 635 16:06:00 -1074.304714 6.103334 BFGS: 636 16:06:00 -1074.304758 6.106923 BFGS: 637 16:06:00 -1074.304871 6.112678 BFGS: 638 16:06:00 -1074.305166 6.121900 BFGS: 639 16:06:01 -1074.305937 6.136641 BFGS: 640 16:06:01 -1074.307954 6.162590 BFGS: 641 16:06:01 -1074.313233 6.245458 BFGS: 642 16:06:01 -1074.327037 6.377494 BFGS: 643 16:06:01 -1074.363075 6.585769 BFGS: 644 16:06:02 -1074.456787 6.907287 BFGS: 645 16:06:02 -1074.696254 7.375331 BFGS: 646 16:06:02 -1075.272135 7.929807 BFGS: 647 16:06:02 -1076.042350 8.128410 BFGS: 648 16:06:03 -1076.905597 8.015411 BFGS: 649 16:06:03 -1077.956948 7.622640 BFGS: 650 16:06:03 -1079.028883 6.998223 BFGS: 651 16:06:03 -1080.546036 5.665565 BFGS: 652 16:06:03 -1081.677679 4.439001 BFGS: 653 16:06:04 -1082.908135 2.044012 BFGS: 654 16:06:04 -1083.231422 1.081973 BFGS: 655 16:06:04 -1083.296013 0.795106 BFGS: 656 16:06:04 -1083.319774 0.370622 BFGS: 657 16:06:05 -1083.326638 0.267828 BFGS: 658 16:06:05 -1083.328923 0.110436 BFGS: 659 16:06:05 -1083.329634 0.030347 BFGS: 660 16:06:06 -1083.329692 0.013598 BFGS: 661 16:06:06 -1083.329695 0.008519 BFGS: 662 16:06:06 -1083.329700 0.004532 BFGS: 663 16:06:06 -1083.329700 0.001469 BFGS: 664 16:06:07 -1083.329700 0.000708 BFGS: 665 16:06:07 -1083.329700 0.000115 BFGS: 666 16:06:07 -1083.329700 0.000045 BFGS: 667 16:06:08 -1083.329700 0.000006 BFGS: 668 16:06:08 -1083.329700 0.000001 BFGS: 669 16:06:08 -1083.329700 0.000000 BFGS: 670 16:06:08 -1083.329700 0.000000 BFGS: 671 16:06:09 -1083.329700 0.000000 BFGS: 672 16:06:09 -1083.329700 0.000000 BFGS: 673 16:06:09 -1083.329700 0.000000 Minimization converged after 673 steps. Maximum force component: 8.474456051721198e-09 eV/Angstrom Maximum stress component: 2.2839626036750853e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.35768867e-01 2.12123889e-01 3.31200278e-01] [8.64231133e-01 2.87876111e-01 8.31200278e-01] [3.64231133e-01 2.12123889e-01 1.68799722e-01] [1.35768867e-01 2.87876111e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 6.68799722e-01] [1.35768867e-01 7.12123889e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 8.31200278e-01] [8.64231133e-01 7.12123889e-01 3.31200278e-01] [3.64231133e-01 2.12123889e-01 8.31200278e-01] [1.35768867e-01 2.87876111e-01 3.31200278e-01] [6.35768867e-01 2.12123889e-01 6.68799722e-01] [8.64231133e-01 2.87876111e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 1.68799722e-01] [8.64231133e-01 7.12123889e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 3.31200278e-01] [1.35768867e-01 7.12123889e-01 8.31200278e-01] [8.60451503e-01 3.20305854e-01 5.00000000e-01] [6.39548497e-01 1.79694146e-01 9.35251876e-13] [1.39548497e-01 3.20305854e-01 1.00000000e+00] [3.60451503e-01 1.79694146e-01 5.00000000e-01] [1.39548497e-01 6.79694146e-01 5.00000000e-01] [3.60451503e-01 8.20305854e-01 1.00000000e+00] [8.60451503e-01 6.79694146e-01 9.35251876e-13] [6.39548497e-01 8.20305854e-01 5.00000000e-01] [4.56220129e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 6.26842554e-13 2.50000000e-01] [4.01858353e-02 1.18137909e-01 1.00000000e+00] [4.59814165e-01 3.81862091e-01 5.00000000e-01] [9.59814165e-01 1.18137909e-01 5.00000000e-01] [5.40185835e-01 3.81862091e-01 1.02873265e-12] [9.59814165e-01 8.81862091e-01 1.02873265e-12] [5.40185835e-01 6.18137909e-01 5.00000000e-01] [4.01858353e-02 8.81862091e-01 5.00000000e-01] [4.59814165e-01 6.18137909e-01 1.00000000e+00]] cellpar = Cell([[3.99261881662388, 2.54790896043653e-36, 0.0], [-3.679522668139816e-37, 8.125730268927596, 0.0], [0.0, 0.0, 3.9647113985573164]]) forces = [[ 8.47445605e-09 2.38291767e-09 4.03773803e-09] [-8.47445605e-09 -2.38291767e-09 4.03773803e-09] [-8.47445605e-09 2.38291767e-09 -4.03773803e-09] [ 8.47445605e-09 -2.38291767e-09 -4.03773803e-09] [-8.47445605e-09 -2.38291767e-09 -4.03773803e-09] [ 8.47445605e-09 2.38291767e-09 -4.03773803e-09] [ 8.47445605e-09 -2.38291767e-09 4.03773803e-09] [-8.47445605e-09 2.38291767e-09 4.03773803e-09] [ 4.70270884e-09 5.88922402e-09 -3.07671714e-09] [-4.70270884e-09 -5.88922402e-09 -3.07671714e-09] [-4.70270884e-09 5.88922402e-09 3.07671714e-09] [ 4.70270884e-09 -5.88922402e-09 3.07671714e-09] [-4.70270884e-09 -5.88922402e-09 3.07671714e-09] [ 4.70270884e-09 5.88922402e-09 3.07671714e-09] [ 4.70270884e-09 -5.88922402e-09 -3.07671714e-09] [-4.70270884e-09 5.88922402e-09 -3.07671714e-09] [-2.58652940e-09 5.49874316e-10 -2.52748384e-09] [ 2.58652940e-09 -5.49874316e-10 -2.52748384e-09] [ 2.58652940e-09 5.49874316e-10 2.52748384e-09] [-2.58652940e-09 -5.49874316e-10 2.52748384e-09] [ 2.58652940e-09 -5.49874316e-10 2.52748384e-09] [-2.58652940e-09 5.49874316e-10 2.52748384e-09] [-2.58652940e-09 -5.49874316e-10 -2.52748384e-09] [ 2.58652940e-09 5.49874316e-10 -2.52748384e-09] [-3.14962089e-30 -4.26839314e-10 5.00416932e-29] [-1.93282927e-47 4.26839314e-10 5.00416932e-29] [ 3.14962089e-30 4.26839314e-10 -5.00416932e-29] [ 1.93282927e-47 -4.26839314e-10 -5.00416932e-29] [-4.54134942e-09 1.85632487e-09 7.12134628e-09] [ 4.54134942e-09 -1.85632487e-09 7.12134628e-09] [ 4.54134942e-09 1.85632487e-09 -7.12134628e-09] [-4.54134942e-09 -1.85632487e-09 -7.12134628e-09] [ 4.54134942e-09 -1.85632487e-09 -7.12134628e-09] [-4.54134942e-09 1.85632487e-09 -7.12134628e-09] [-4.54134942e-09 -1.85632487e-09 7.12134628e-09] [ 4.54134942e-09 1.85632487e-09 7.12134628e-09]] stress = [-1.82152940e-10 1.76798887e-10 -2.28396260e-10 0.00000000e+00 0.00000000e+00 4.86306616e-32] energy per atom = -30.09249167869814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP36_60_3d_cd, while relaxed is A2B_oI36_72_jk_aj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.