element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 10:54:18 -96.140217 22.925194 BFGS: 1 10:54:18 -106.709210 20.023480 BFGS: 2 10:54:18 -116.470452 18.598631 BFGS: 3 10:54:18 -126.721436 15.589823 BFGS: 4 10:54:18 -135.849534 13.373046 BFGS: 5 10:54:18 -142.477851 11.851586 BFGS: 6 10:54:19 -148.049795 8.697316 BFGS: 7 10:54:19 -152.632588 9.268025 BFGS: 8 10:54:19 -155.236009 5.074148 BFGS: 9 10:54:19 -156.566959 3.424171 BFGS: 10 10:54:19 -156.937107 3.328263 BFGS: 11 10:54:19 -157.313744 3.494574 BFGS: 12 10:54:19 -157.855902 3.270651 BFGS: 13 10:54:19 -158.378778 3.241891 BFGS: 14 10:54:19 -158.878284 3.325090 BFGS: 15 10:54:19 -159.377033 3.419040 BFGS: 16 10:54:19 -159.878275 3.794903 BFGS: 17 10:54:19 -160.379988 4.232635 BFGS: 18 10:54:19 -160.882452 4.694690 BFGS: 19 10:54:19 -161.387831 5.158598 BFGS: 20 10:54:19 -161.897357 5.627388 BFGS: 21 10:54:19 -162.413126 6.093964 BFGS: 22 10:54:19 -162.935128 6.558945 BFGS: 23 10:54:19 -163.466734 7.007209 BFGS: 24 10:54:19 -164.010809 7.449284 BFGS: 25 10:54:19 -164.569519 7.870669 BFGS: 26 10:54:20 -165.146941 8.272726 BFGS: 27 10:54:20 -165.745513 8.649703 BFGS: 28 10:54:20 -166.369899 9.002636 BFGS: 29 10:54:20 -167.023764 9.321236 BFGS: 30 10:54:20 -167.712740 9.608950 BFGS: 31 10:54:20 -168.437721 9.849516 BFGS: 32 10:54:20 -169.204449 10.052847 BFGS: 33 10:54:20 -170.005240 10.200105 BFGS: 34 10:54:20 -170.861548 10.302222 BFGS: 35 10:54:20 -171.706158 10.388121 BFGS: 36 10:54:20 -172.667207 10.181657 BFGS: 37 10:54:20 -173.599967 10.046186 BFGS: 38 10:54:20 -174.503034 9.911847 BFGS: 39 10:54:20 -175.770302 9.678509 BFGS: 40 10:54:20 -176.839084 9.405802 BFGS: 41 10:54:20 -177.903880 9.098340 BFGS: 42 10:54:20 -178.958630 8.761220 BFGS: 43 10:54:20 -179.996349 8.859756 BFGS: 44 10:54:20 -181.014665 9.253867 BFGS: 45 10:54:20 -182.012339 9.661217 BFGS: 46 10:54:20 -182.991991 10.084796 BFGS: 47 10:54:20 -183.958023 10.523701 BFGS: 48 10:54:20 -184.915516 10.962679 BFGS: 49 10:54:20 -185.869651 11.391544 BFGS: 50 10:54:20 -186.824558 11.802214 BFGS: 51 10:54:20 -187.809724 12.256444 BFGS: 52 10:54:20 -188.883482 12.824938 BFGS: 53 10:54:20 -190.173244 13.438616 BFGS: 54 10:54:20 -191.778011 13.960381 BFGS: 55 10:54:20 -193.731083 14.260249 BFGS: 56 10:54:20 -196.247666 14.392487 BFGS: 57 10:54:20 -199.541274 14.697701 BFGS: 58 10:54:20 -203.179140 14.155895 BFGS: 59 10:54:20 -205.076449 13.518170 BFGS: 60 10:54:20 -205.969788 12.872694 BFGS: 61 10:54:20 -206.829998 12.319961 BFGS: 62 10:54:20 -207.694079 11.981514 BFGS: 63 10:54:20 -208.547278 11.739031 BFGS: 64 10:54:20 -209.318572 11.312437 BFGS: 65 10:54:20 -210.697672 11.147915 BFGS: 66 10:54:21 -211.861855 11.038080 BFGS: 67 10:54:21 -213.038174 11.133824 BFGS: 68 10:54:21 -214.311491 10.497204 BFGS: 69 10:54:21 -215.683480 10.104139 BFGS: 70 10:54:21 -216.935854 10.384030 BFGS: 71 10:54:21 -218.251745 10.487682 BFGS: 72 10:54:21 -219.585535 11.001327 BFGS: 73 10:54:21 -220.962612 11.361847 BFGS: 74 10:54:21 -222.406616 11.589259 BFGS: 75 10:54:21 -223.902818 11.800425 BFGS: 76 10:54:21 -225.453206 12.014511 BFGS: 77 10:54:21 -227.065240 12.229181 BFGS: 78 10:54:21 -228.752835 12.451557 BFGS: 79 10:54:21 -230.528040 12.680029 BFGS: 80 10:54:21 -232.409338 12.918966 BFGS: 81 10:54:21 -234.418731 13.170628 BFGS: 82 10:54:21 -236.582320 13.433369 BFGS: 83 10:54:21 -238.928331 13.714196 BFGS: 84 10:54:21 -241.482409 14.004413 BFGS: 85 10:54:21 -244.272625 14.309406 BFGS: 86 10:54:21 -247.315189 14.624769 BFGS: 87 10:54:21 -250.596316 14.956738 BFGS: 88 10:54:21 -254.010192 15.266718 BFGS: 89 10:54:21 -257.247108 15.503588 BFGS: 90 10:54:21 -260.283018 15.700610 BFGS: 91 10:54:21 -262.993968 15.820261 BFGS: 92 10:54:21 -265.462139 15.904207 BFGS: 93 10:54:21 -267.789173 15.966094 BFGS: 94 10:54:21 -270.040367 16.021518 BFGS: 95 10:54:21 -272.251692 16.066911 BFGS: 96 10:54:21 -274.441321 16.107379 BFGS: 97 10:54:22 -276.619317 16.132156 BFGS: 98 10:54:22 -278.787529 16.146450 BFGS: 99 10:54:22 -280.947097 16.144120 BFGS: 100 10:54:22 -283.099821 16.131003 BFGS: 101 10:54:22 -285.246291 16.101815 BFGS: 102 10:54:22 -287.389871 16.064063 BFGS: 103 10:54:22 -289.531768 16.017453 BFGS: 104 10:54:22 -291.678536 16.636699 BFGS: 105 10:54:22 -293.832777 18.010537 BFGS: 106 10:54:22 -296.001034 19.403432 BFGS: 107 10:54:22 -298.176513 20.806993 BFGS: 108 10:54:22 -300.345221 22.212088 BFGS: 109 10:54:22 -302.477348 23.541919 BFGS: 110 10:54:22 -304.576071 25.012383 BFGS: 111 10:54:22 -306.576919 26.193338 BFGS: 112 10:54:22 -308.545697 27.773922 BFGS: 113 10:54:22 -310.388608 28.902383 BFGS: 114 10:54:22 -312.183532 30.261952 BFGS: 115 10:54:22 -313.900110 31.368522 BFGS: 116 10:54:23 -315.587868 32.491900 BFGS: 117 10:54:23 -317.246911 33.480262 BFGS: 118 10:54:23 -318.899583 34.417962 BFGS: 119 10:54:23 -320.550011 35.277984 BFGS: 120 10:54:23 -322.204995 36.101587 BFGS: 121 10:54:23 -323.941822 36.650053 BFGS: 122 10:54:23 -325.860630 36.789765 BFGS: 123 10:54:23 -328.030585 36.457703 BFGS: 124 10:54:23 -330.468550 35.767380 BFGS: 125 10:54:23 -333.192885 34.798077 BFGS: 126 10:54:23 -336.193705 33.608930 BFGS: 127 10:54:23 -339.476087 32.335065 BFGS: 128 10:54:24 -343.027186 31.023187 BFGS: 129 10:54:24 -346.863111 29.760777 BFGS: 130 10:54:24 -350.985247 28.494821 BFGS: 131 10:54:24 -355.395429 27.252837 BFGS: 132 10:54:24 -360.028795 25.873080 BFGS: 133 10:54:24 -364.827357 22.959395 BFGS: 134 10:54:24 -369.234238 20.195046 BFGS: 135 10:54:24 -373.319734 17.701590 BFGS: 136 10:54:24 -377.036527 15.378468 BFGS: 137 10:54:24 -380.369856 14.750692 BFGS: 138 10:54:24 -383.314884 14.132923 BFGS: 139 10:54:24 -385.816771 13.400387 BFGS: 140 10:54:25 -387.963908 12.710144 BFGS: 141 10:54:25 -389.767483 12.048725 BFGS: 142 10:54:25 -391.344412 11.525360 BFGS: 143 10:54:25 -392.726437 11.000109 BFGS: 144 10:54:25 -394.019561 10.597342 BFGS: 145 10:54:25 -395.231735 10.192332 BFGS: 146 10:54:25 -396.408913 9.868978 BFGS: 147 10:54:25 -397.560638 9.566063 BFGS: 148 10:54:25 -398.700693 9.297346 BFGS: 149 10:54:26 -399.842617 9.051414 BFGS: 150 10:54:26 -400.986424 8.824140 BFGS: 151 10:54:26 -402.151857 8.639374 BFGS: 152 10:54:26 -403.323612 8.463144 BFGS: 153 10:54:26 -404.532359 8.425278 BFGS: 154 10:54:26 -405.648949 8.120493 BFGS: 155 10:54:26 -406.786197 7.993210 BFGS: 156 10:54:26 -407.859357 7.720489 BFGS: 157 10:54:27 -408.943641 7.596638 BFGS: 158 10:54:27 -409.949728 7.342848 BFGS: 159 10:54:27 -410.947467 7.213854 BFGS: 160 10:54:27 -411.859773 6.961964 BFGS: 161 10:54:27 -412.744023 6.806045 BFGS: 162 10:54:27 -413.550032 6.546696 BFGS: 163 10:54:28 -414.317897 6.346685 BFGS: 164 10:54:28 -415.024047 6.071186 BFGS: 165 10:54:28 -415.693406 5.839857 BFGS: 166 10:54:28 -416.318206 5.579123 BFGS: 167 10:54:28 -416.914974 5.829630 BFGS: 168 10:54:28 -417.481828 6.002920 BFGS: 169 10:54:28 -418.029095 6.270339 BFGS: 170 10:54:28 -418.557784 6.460446 BFGS: 171 10:54:29 -419.075265 6.722606 BFGS: 172 10:54:29 -419.582227 6.915562 BFGS: 173 10:54:29 -420.083702 7.165217 BFGS: 174 10:54:29 -420.581150 7.361648 BFGS: 175 10:54:29 -421.077318 7.598708 BFGS: 176 10:54:29 -421.571900 7.900052 BFGS: 177 10:54:29 -422.068661 8.357134 BFGS: 178 10:54:29 -422.567167 8.885013 BFGS: 179 10:54:29 -423.069899 9.436481 BFGS: 180 10:54:30 -423.578083 9.962943 BFGS: 181 10:54:30 -424.099127 10.468437 BFGS: 182 10:54:30 -424.631866 10.940125 BFGS: 183 10:54:30 -425.187232 11.382375 BFGS: 184 10:54:30 -425.761479 11.770409 BFGS: 185 10:54:30 -426.370250 12.143851 BFGS: 186 10:54:30 -426.994036 12.422263 BFGS: 187 10:54:30 -427.520108 13.967468 BFGS: 188 10:54:30 -428.231370 14.020629 BFGS: 189 10:54:31 -428.961252 14.213255 BFGS: 190 10:54:31 -429.727171 14.279194 BFGS: 191 10:54:31 -430.523653 14.389656 BFGS: 192 10:54:31 -431.354549 14.400699 BFGS: 193 10:54:31 -432.217788 14.446283 BFGS: 194 10:54:31 -433.114734 14.401796 BFGS: 195 10:54:31 -434.041407 14.548258 BFGS: 196 10:54:31 -434.998745 14.840026 BFGS: 197 10:54:31 -435.986287 15.091395 BFGS: 198 10:54:31 -437.001328 15.317626 BFGS: 199 10:54:31 -438.045168 15.508408 BFGS: 200 10:54:31 -439.114333 15.674384 BFGS: 201 10:54:31 -440.212117 15.800052 BFGS: 202 10:54:31 -441.332930 15.910341 BFGS: 203 10:54:32 -442.482374 15.980151 BFGS: 204 10:54:32 -443.653799 16.031919 BFGS: 205 10:54:32 -444.853239 16.046649 BFGS: 206 10:54:32 -446.074761 16.046310 BFGS: 207 10:54:32 -447.326221 16.015678 BFGS: 208 10:54:32 -448.599024 15.970603 BFGS: 209 10:54:32 -449.903241 15.891381 BFGS: 210 10:54:33 -451.227701 15.809033 BFGS: 211 10:54:33 -452.587347 15.688375 BFGS: 212 10:54:33 -453.965555 15.575045 BFGS: 213 10:54:33 -455.385101 15.414649 BFGS: 214 10:54:33 -456.818001 15.284312 BFGS: 215 10:54:33 -458.305865 15.073377 BFGS: 216 10:54:33 -459.775934 14.985961 BFGS: 217 10:54:34 -461.101106 15.135560 BFGS: 218 10:54:34 -462.713648 14.864207 BFGS: 219 10:54:34 -464.302324 14.684693 BFGS: 220 10:54:34 -465.949849 14.455115 BFGS: 221 10:54:34 -467.621907 14.245749 BFGS: 222 10:54:34 -469.337750 14.590237 BFGS: 223 10:54:34 -471.087702 15.028903 BFGS: 224 10:54:35 -472.880710 15.484207 BFGS: 225 10:54:35 -474.712702 15.944594 BFGS: 226 10:54:35 -476.588152 16.410512 BFGS: 227 10:54:35 -478.507422 16.871001 BFGS: 228 10:54:35 -480.471430 17.347808 BFGS: 229 10:54:35 -482.480693 17.811218 BFGS: 230 10:54:35 -484.539593 18.274170 BFGS: 231 10:54:36 -486.645299 18.739840 BFGS: 232 10:54:36 -488.799684 19.199870 BFGS: 233 10:54:36 -491.002228 19.661013 BFGS: 234 10:54:36 -493.249593 20.082255 BFGS: 235 10:54:36 -495.543954 20.482196 BFGS: 236 10:54:36 -497.882804 20.852560 BFGS: 237 10:54:37 -500.261818 21.171135 BFGS: 238 10:54:37 -502.677671 21.440915 BFGS: 239 10:54:37 -505.124784 21.639819 BFGS: 240 10:54:37 -507.606428 21.752365 BFGS: 241 10:54:37 -510.113012 21.754329 BFGS: 242 10:54:37 -512.641540 21.633879 BFGS: 243 10:54:37 -515.180006 21.400498 BFGS: 244 10:54:38 -517.721932 21.037071 BFGS: 245 10:54:38 -520.271448 20.579179 BFGS: 246 10:54:38 -522.835361 20.027797 BFGS: 247 10:54:38 -525.428329 19.426318 BFGS: 248 10:54:38 -528.057327 18.806277 BFGS: 249 10:54:38 -530.727257 18.185235 BFGS: 250 10:54:39 -533.437128 17.557255 BFGS: 251 10:54:39 -536.180167 16.898670 BFGS: 252 10:54:39 -538.935730 16.176549 BFGS: 253 10:54:39 -541.687833 15.355390 BFGS: 254 10:54:39 -544.419009 14.390267 BFGS: 255 10:54:39 -547.130396 13.264370 BFGS: 256 10:54:40 -549.828573 12.257977 BFGS: 257 10:54:40 -552.537419 13.369070 BFGS: 258 10:54:40 -555.251154 14.506105 BFGS: 259 10:54:40 -557.874259 15.557955 BFGS: 260 10:54:40 -560.453183 16.583860 BFGS: 261 10:54:40 -563.058985 17.573401 BFGS: 262 10:54:41 -565.759660 18.688937 BFGS: 263 10:54:41 -568.530348 20.050640 BFGS: 264 10:54:41 -571.192009 21.769066 BFGS: 265 10:54:41 -573.406028 23.408049 BFGS: 266 10:54:41 -575.325684 24.852929 BFGS: 267 10:54:41 -577.106373 26.110919 BFGS: 268 10:54:42 -578.805336 27.264490 BFGS: 269 10:54:42 -580.431817 28.296334 BFGS: 270 10:54:42 -581.998738 29.277656 BFGS: 271 10:54:42 -583.495323 30.090445 BFGS: 272 10:54:42 -584.936272 30.919015 BFGS: 273 10:54:42 -586.293473 31.447978 BFGS: 274 10:54:42 -587.619790 32.141472 BFGS: 275 10:54:43 -588.869066 32.486123 BFGS: 276 10:54:43 -590.099304 32.955023 BFGS: 277 10:54:43 -591.300439 33.292830 BFGS: 278 10:54:43 -592.494502 33.652149 BFGS: 279 10:54:43 -593.683631 34.001929 BFGS: 280 10:54:43 -594.876344 34.331832 BFGS: 281 10:54:44 -596.085092 34.705397 BFGS: 282 10:54:44 -597.306564 35.051444 BFGS: 283 10:54:44 -598.550962 35.450947 BFGS: 284 10:54:44 -599.824404 35.813647 BFGS: 285 10:54:44 -601.148129 36.268889 BFGS: 286 10:54:44 -602.533639 36.692357 BFGS: 287 10:54:44 -604.020018 37.255994 BFGS: 288 10:54:45 -605.626082 37.812145 BFGS: 289 10:54:45 -607.374274 38.520479 BFGS: 290 10:54:45 -609.236630 39.161574 BFGS: 291 10:54:45 -611.168248 39.817515 BFGS: 292 10:54:45 -613.096884 40.270284 BFGS: 293 10:54:45 -614.981736 40.609035 BFGS: 294 10:54:46 -616.802104 40.719535 BFGS: 295 10:54:46 -618.553795 40.713002 BFGS: 296 10:54:46 -620.271754 40.530086 BFGS: 297 10:54:46 -621.935929 41.518439 BFGS: 298 10:54:46 -623.671861 43.100948 BFGS: 299 10:54:46 -625.368287 44.294572 BFGS: 300 10:54:46 -627.413110 46.022115 BFGS: 301 10:54:46 -629.299213 47.052638 BFGS: 302 10:54:46 -631.670070 48.357322 BFGS: 303 10:54:46 -634.154206 49.417247 BFGS: 304 10:54:46 -636.798154 50.076763 BFGS: 305 10:54:46 -639.136285 50.382668 BFGS: 306 10:54:46 -641.925713 50.263132 BFGS: 307 10:54:47 -644.465672 49.739264 BFGS: 308 10:54:47 -647.700432 48.869253 BFGS: 309 10:54:47 -650.577781 47.521348 BFGS: 310 10:54:47 -654.036615 46.306024 BFGS: 311 10:54:47 -657.844465 44.123522 BFGS: 312 10:54:47 -661.702329 41.776082 BFGS: 313 10:54:47 -665.493085 39.223500 BFGS: 314 10:54:47 -669.503873 36.637749 BFGS: 315 10:54:48 -673.636501 32.728067 BFGS: 316 10:54:48 -677.082818 29.027312 BFGS: 317 10:54:48 -679.783387 25.483460 BFGS: 318 10:54:48 -682.251856 22.689439 BFGS: 319 10:54:48 -684.723442 20.235101 BFGS: 320 10:54:48 -687.162690 18.319951 BFGS: 321 10:54:48 -689.559445 16.639877 BFGS: 322 10:54:48 -691.956928 15.354187 BFGS: 323 10:54:48 -694.350318 15.227480 BFGS: 324 10:54:48 -696.738833 15.088945 BFGS: 325 10:54:48 -699.129691 14.933889 BFGS: 326 10:54:48 -701.523939 14.750154 BFGS: 327 10:54:48 -703.901965 14.535057 BFGS: 328 10:54:48 -706.060551 14.751513 BFGS: 329 10:54:49 -708.060835 14.898245 BFGS: 330 10:54:49 -709.963231 14.961322 BFGS: 331 10:54:49 -711.823659 14.963183 BFGS: 332 10:54:49 -713.662912 14.938832 BFGS: 333 10:54:49 -715.481043 14.914782 BFGS: 334 10:54:49 -717.265000 14.885330 BFGS: 335 10:54:49 -719.006280 14.853145 BFGS: 336 10:54:49 -720.657514 14.816217 BFGS: 337 10:54:49 -722.200451 14.759232 BFGS: 338 10:54:49 -723.644205 14.691914 BFGS: 339 10:54:49 -724.996192 14.617632 BFGS: 340 10:54:49 -726.266171 14.536974 BFGS: 341 10:54:49 -727.466565 14.460565 BFGS: 342 10:54:49 -728.606197 14.381013 BFGS: 343 10:54:49 -729.696817 14.300556 BFGS: 344 10:54:49 -730.748027 14.220094 BFGS: 345 10:54:50 -731.772829 14.138132 BFGS: 346 10:54:50 -732.782347 14.049510 BFGS: 347 10:54:50 -733.786731 13.952255 BFGS: 348 10:54:50 -734.796719 13.843601 BFGS: 349 10:54:50 -735.823189 13.713131 BFGS: 350 10:54:50 -736.873880 13.560251 BFGS: 351 10:54:50 -737.955780 13.382347 BFGS: 352 10:54:50 -739.076460 13.992451 BFGS: 353 10:54:50 -740.243269 14.711325 BFGS: 354 10:54:50 -741.403607 15.323193 BFGS: 355 10:54:50 -742.553523 15.820753 BFGS: 356 10:54:50 -743.695994 16.200703 BFGS: 357 10:54:50 -744.841043 16.482882 BFGS: 358 10:54:50 -745.999306 16.666564 BFGS: 359 10:54:50 -747.182576 16.781519 BFGS: 360 10:54:50 -748.399647 16.814439 BFGS: 361 10:54:50 -749.669481 16.787962 BFGS: 362 10:54:51 -751.002568 16.687725 BFGS: 363 10:54:51 -752.414680 16.527361 BFGS: 364 10:54:51 -753.929200 16.282297 BFGS: 365 10:54:51 -755.571005 16.401946 BFGS: 366 10:54:51 -757.370959 17.164140 BFGS: 367 10:54:51 -759.339297 17.667108 BFGS: 368 10:54:51 -761.485854 17.813631 BFGS: 369 10:54:51 -763.732331 17.608384 BFGS: 370 10:54:51 -765.920087 16.989969 BFGS: 371 10:54:51 -767.815249 16.985815 BFGS: 372 10:54:51 -769.613545 17.064938 BFGS: 373 10:54:51 -771.040058 16.567824 BFGS: 374 10:54:51 -772.242224 16.361394 BFGS: 375 10:54:51 -773.249458 15.507620 BFGS: 376 10:54:51 -774.183500 14.501482 BFGS: 377 10:54:52 -775.095661 13.292646 BFGS: 378 10:54:52 -775.906586 11.543185 BFGS: 379 10:54:52 -776.729912 9.567817 BFGS: 380 10:54:52 -777.566793 7.757706 BFGS: 381 10:54:52 -778.211777 8.229981 BFGS: 382 10:54:52 -778.911286 7.278472 BFGS: 383 10:54:52 -779.594891 7.052857 BFGS: 384 10:54:52 -780.610983 7.265621 BFGS: 385 10:54:52 -781.177877 5.945611 BFGS: 386 10:54:52 -781.430416 3.711543 BFGS: 387 10:54:52 -781.514624 3.342643 BFGS: 388 10:54:52 -781.584279 3.321314 BFGS: 389 10:54:52 -781.616769 3.083014 BFGS: 390 10:54:52 -781.663384 2.573615 BFGS: 391 10:54:52 -781.703322 2.220908 BFGS: 392 10:54:53 -781.796051 2.372421 BFGS: 393 10:54:53 -781.847743 1.942623 BFGS: 394 10:54:53 -781.876122 1.228862 BFGS: 395 10:54:53 -781.889507 1.049390 BFGS: 396 10:54:53 -781.901838 0.945590 BFGS: 397 10:54:53 -781.910681 0.776054 BFGS: 398 10:54:53 -781.916495 0.598901 BFGS: 399 10:54:53 -781.920961 0.514944 BFGS: 400 10:54:53 -781.925908 0.473885 BFGS: 401 10:54:53 -781.931258 0.325666 BFGS: 402 10:54:53 -781.934621 0.167649 BFGS: 403 10:54:53 -781.935688 0.115598 BFGS: 404 10:54:54 -781.935954 0.113924 BFGS: 405 10:54:54 -781.936083 0.105224 BFGS: 406 10:54:54 -781.936157 0.091495 BFGS: 407 10:54:54 -781.936206 0.078681 BFGS: 408 10:54:54 -781.936241 0.084914 BFGS: 409 10:54:55 -781.936271 0.091042 BFGS: 410 10:54:55 -781.936306 0.092821 BFGS: 411 10:54:55 -781.936340 0.086676 BFGS: 412 10:54:55 -781.936367 0.094347 BFGS: 413 10:54:55 -781.936385 0.100812 BFGS: 414 10:54:55 -781.936405 0.102730 BFGS: 415 10:54:55 -781.936441 0.097847 BFGS: 416 10:54:55 -781.936504 0.079827 BFGS: 417 10:54:55 -781.936577 0.049266 BFGS: 418 10:54:56 -781.936625 0.061417 BFGS: 419 10:54:56 -781.936640 0.062306 BFGS: 420 10:54:56 -781.936644 0.059761 BFGS: 421 10:54:56 -781.936646 0.057366 BFGS: 422 10:54:56 -781.936647 0.055990 BFGS: 423 10:54:56 -781.936647 0.055337 BFGS: 424 10:54:56 -781.936647 0.055221 BFGS: 425 10:54:57 -781.936648 0.055333 BFGS: 426 10:54:57 -781.936648 0.055389 BFGS: 427 10:54:57 -781.936648 0.055689 BFGS: 428 10:54:57 -781.936648 0.055871 BFGS: 429 10:54:57 -781.936648 0.056288 BFGS: 430 10:54:57 -781.936649 0.056718 BFGS: 431 10:54:57 -781.936650 0.057053 BFGS: 432 10:54:57 -781.936655 0.056498 BFGS: 433 10:54:58 -781.936665 0.053004 BFGS: 434 10:54:58 -781.936683 0.042795 BFGS: 435 10:54:58 -781.936705 0.024603 BFGS: 436 10:54:58 -781.936718 0.009125 BFGS: 437 10:54:58 -781.936721 0.002101 BFGS: 438 10:54:58 -781.936721 0.000360 BFGS: 439 10:54:58 -781.936721 0.000026 BFGS: 440 10:54:58 -781.936721 0.000001 BFGS: 441 10:54:59 -781.936721 0.000000 BFGS: 442 10:54:59 -781.936721 0.000000 BFGS: 443 10:54:59 -781.936721 0.000000 BFGS: 444 10:54:59 -781.936721 0.000000 BFGS: 445 10:54:59 -781.936721 0.000000 Minimization converged after 445 steps. Maximum force component: 1.3296293345830363e-08 eV/Angstrom Maximum stress component: 3.0639929526548156e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 1.25000000e-01 8.33333333e-02] [2.50000000e-01 3.75000000e-01 9.16666667e-01] [2.50000000e-01 6.25000000e-01 4.16666667e-01] [2.50000000e-01 1.25000000e-01 4.16666667e-01] [2.50000000e-01 8.75000000e-01 9.16666667e-01] [7.50000000e-01 6.25000000e-01 8.33333333e-02] [7.50000000e-01 3.75000000e-01 5.83333333e-01] [2.50000000e-01 1.25000000e-01 8.33333333e-02] [2.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 6.25000000e-01 4.16666667e-01] [7.50000000e-01 3.75000000e-01 9.16666667e-01] [2.50000000e-01 6.25000000e-01 8.33333333e-02] [2.50000000e-01 3.75000000e-01 5.83333333e-01] [7.50000000e-01 1.25000000e-01 4.16666667e-01] [7.50000000e-01 8.75000000e-01 9.16666667e-01] [1.50768287e-12 3.75000000e-01 2.50000000e-01] [5.00000000e-01 6.25000000e-01 7.50000000e-01] [1.00000000e+00 8.75000000e-01 2.50000000e-01] [5.00000000e-01 1.25000000e-01 7.50000000e-01] [5.00000000e-01 8.75000000e-01 2.50000000e-01] [1.24138724e-12 1.25000000e-01 7.50000000e-01] [5.00000000e-01 3.75000000e-01 2.50000000e-01] [1.00000000e+00 6.25000000e-01 7.50000000e-01]] cellpar = Cell([4.601147344183615, 4.450550753525173, 3.854290013396323]) forces = [[ 2.80859972e-09 -6.26751052e-09 -1.32962933e-08] [-2.80859972e-09 6.26751052e-09 -1.32962933e-08] [-2.80859972e-09 -6.26751052e-09 1.32962933e-08] [ 2.80859972e-09 6.26751052e-09 1.32962933e-08] [ 7.56979920e-09 -1.65422457e-09 -3.26529616e-09] [-7.56979920e-09 1.65422457e-09 -3.26529616e-09] [-7.56979920e-09 -1.65422457e-09 3.26529616e-09] [ 7.56979920e-09 1.65422457e-09 3.26529616e-09] [ 3.25473445e-09 3.32781645e-09 4.16338940e-09] [-3.25473445e-09 -3.32781645e-09 4.16338940e-09] [-3.25473445e-09 3.32781645e-09 -4.16338940e-09] [ 3.25473445e-09 -3.32781645e-09 -4.16338940e-09] [-2.71147101e-09 6.74401248e-09 -1.20242520e-08] [ 2.71147101e-09 -6.74401248e-09 -1.20242520e-08] [ 2.71147101e-09 6.74401248e-09 1.20242520e-08] [-2.71147101e-09 -6.74401248e-09 1.20242520e-08] [-7.85975602e-09 1.63888931e-09 4.43647886e-09] [ 7.85975602e-09 -1.63888931e-09 4.43647886e-09] [ 7.85975602e-09 1.63888931e-09 -4.43647886e-09] [-7.85975602e-09 -1.63888931e-09 -4.43647886e-09] [ 4.68652041e-09 9.75357059e-10 -8.26426931e-09] [-4.68652041e-09 -9.75357059e-10 -8.26426931e-09] [-4.68652041e-09 9.75357059e-10 8.26426931e-09] [ 4.68652041e-09 -9.75357059e-10 8.26426931e-09]] stress = [ 3.06399295e-10 -9.51401652e-11 -1.06051175e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.58069669799581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_hP3_191_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.