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 19:32:45 -96.140217 22.9252 BFGS: 1 19:32:45 -106.709210 20.0235 BFGS: 2 19:32:45 -116.470452 18.5986 BFGS: 3 19:32:45 -126.721436 15.5898 BFGS: 4 19:32:45 -135.849534 13.3730 BFGS: 5 19:32:45 -142.477851 11.8516 BFGS: 6 19:32:45 -148.049795 8.6973 BFGS: 7 19:32:45 -152.632588 9.2680 BFGS: 8 19:32:45 -155.236009 5.0741 BFGS: 9 19:32:45 -156.566959 3.4242 BFGS: 10 19:32:45 -156.937107 3.3283 BFGS: 11 19:32:45 -157.313744 3.4946 BFGS: 12 19:32:45 -157.855902 3.2707 BFGS: 13 19:32:45 -158.378778 3.2419 BFGS: 14 19:32:45 -158.878284 3.3251 BFGS: 15 19:32:45 -159.377033 3.4190 BFGS: 16 19:32:45 -159.878275 3.7949 BFGS: 17 19:32:45 -160.379988 4.2326 BFGS: 18 19:32:45 -160.882452 4.6947 BFGS: 19 19:32:45 -161.387831 5.1586 BFGS: 20 19:32:45 -161.897357 5.6274 BFGS: 21 19:32:45 -162.413126 6.0940 BFGS: 22 19:32:45 -162.935128 6.5589 BFGS: 23 19:32:45 -163.466734 7.0072 BFGS: 24 19:32:45 -164.010809 7.4493 BFGS: 25 19:32:45 -164.569519 7.8707 BFGS: 26 19:32:45 -165.146941 8.2727 BFGS: 27 19:32:45 -165.745513 8.6497 BFGS: 28 19:32:45 -166.369899 9.0026 BFGS: 29 19:32:45 -167.023764 9.3212 BFGS: 30 19:32:45 -167.712740 9.6090 BFGS: 31 19:32:45 -168.437721 9.8495 BFGS: 32 19:32:45 -169.204449 10.0528 BFGS: 33 19:32:45 -170.005240 10.2001 BFGS: 34 19:32:45 -170.861548 10.3022 BFGS: 35 19:32:45 -171.706158 10.3881 BFGS: 36 19:32:45 -172.667207 10.1817 BFGS: 37 19:32:45 -173.599967 10.0462 BFGS: 38 19:32:45 -174.503034 9.9118 BFGS: 39 19:32:45 -175.770302 9.6785 BFGS: 40 19:32:45 -176.839084 9.4058 BFGS: 41 19:32:45 -177.903880 9.0983 BFGS: 42 19:32:45 -178.958630 8.7612 BFGS: 43 19:32:45 -179.996349 8.8598 BFGS: 44 19:32:45 -181.014665 9.2539 BFGS: 45 19:32:45 -182.012339 9.6612 BFGS: 46 19:32:45 -182.991991 10.0848 BFGS: 47 19:32:45 -183.958023 10.5237 BFGS: 48 19:32:45 -184.915516 10.9627 BFGS: 49 19:32:45 -185.869651 11.3915 BFGS: 50 19:32:45 -186.824558 11.8022 BFGS: 51 19:32:46 -187.809724 12.2564 BFGS: 52 19:32:46 -188.883482 12.8249 BFGS: 53 19:32:46 -190.173244 13.4386 BFGS: 54 19:32:46 -191.778011 13.9604 BFGS: 55 19:32:46 -193.731083 14.2602 BFGS: 56 19:32:46 -196.247666 14.3925 BFGS: 57 19:32:46 -199.541274 14.6977 BFGS: 58 19:32:46 -203.179140 14.1559 BFGS: 59 19:32:46 -205.076449 13.5182 BFGS: 60 19:32:46 -205.969788 12.8727 BFGS: 61 19:32:46 -206.829998 12.3200 BFGS: 62 19:32:46 -207.694079 11.9815 BFGS: 63 19:32:46 -208.547278 11.7390 BFGS: 64 19:32:46 -209.318572 11.3124 BFGS: 65 19:32:46 -210.697672 11.1479 BFGS: 66 19:32:46 -211.861855 11.0381 BFGS: 67 19:32:46 -213.038174 11.1338 BFGS: 68 19:32:46 -214.311491 10.4972 BFGS: 69 19:32:46 -215.683480 10.1041 BFGS: 70 19:32:46 -216.935854 10.3840 BFGS: 71 19:32:46 -218.251745 10.4877 BFGS: 72 19:32:46 -219.585535 11.0013 BFGS: 73 19:32:46 -220.962612 11.3618 BFGS: 74 19:32:46 -222.406616 11.5893 BFGS: 75 19:32:46 -223.902818 11.8004 BFGS: 76 19:32:46 -225.453206 12.0145 BFGS: 77 19:32:46 -227.065240 12.2292 BFGS: 78 19:32:46 -228.752835 12.4516 BFGS: 79 19:32:46 -230.528040 12.6800 BFGS: 80 19:32:46 -232.409338 12.9190 BFGS: 81 19:32:46 -234.418731 13.1706 BFGS: 82 19:32:46 -236.582320 13.4334 BFGS: 83 19:32:46 -238.928331 13.7142 BFGS: 84 19:32:46 -241.482409 14.0044 BFGS: 85 19:32:46 -244.272625 14.3094 BFGS: 86 19:32:46 -247.315189 14.6248 BFGS: 87 19:32:46 -250.596316 14.9567 BFGS: 88 19:32:46 -254.010192 15.2667 BFGS: 89 19:32:46 -257.247108 15.5036 BFGS: 90 19:32:46 -260.283018 15.7006 BFGS: 91 19:32:46 -262.993968 15.8203 BFGS: 92 19:32:46 -265.462139 15.9042 BFGS: 93 19:32:47 -267.789173 15.9661 BFGS: 94 19:32:47 -270.040367 16.0215 BFGS: 95 19:32:47 -272.251692 16.0669 BFGS: 96 19:32:47 -274.441321 16.1074 BFGS: 97 19:32:47 -276.619317 16.1322 BFGS: 98 19:32:47 -278.787529 16.1464 BFGS: 99 19:32:47 -280.947097 16.1441 BFGS: 100 19:32:47 -283.099821 16.1310 BFGS: 101 19:32:47 -285.246291 16.1018 BFGS: 102 19:32:47 -287.389871 16.0641 BFGS: 103 19:32:47 -289.531768 16.0175 BFGS: 104 19:32:47 -291.678536 16.6367 BFGS: 105 19:32:47 -293.832777 18.0105 BFGS: 106 19:32:47 -296.001034 19.4034 BFGS: 107 19:32:47 -298.176513 20.8070 BFGS: 108 19:32:47 -300.345221 22.2121 BFGS: 109 19:32:47 -302.477348 23.5419 BFGS: 110 19:32:47 -304.576071 25.0124 BFGS: 111 19:32:47 -306.576919 26.1933 BFGS: 112 19:32:47 -308.545697 27.7739 BFGS: 113 19:32:47 -310.388608 28.9024 BFGS: 114 19:32:47 -312.183532 30.2620 BFGS: 115 19:32:47 -313.900110 31.3685 BFGS: 116 19:32:47 -315.587868 32.4919 BFGS: 117 19:32:47 -317.246911 33.4803 BFGS: 118 19:32:47 -318.899583 34.4180 BFGS: 119 19:32:47 -320.550011 35.2780 BFGS: 120 19:32:47 -322.204995 36.1016 BFGS: 121 19:32:47 -323.941822 36.6501 BFGS: 122 19:32:47 -325.860630 36.7898 BFGS: 123 19:32:47 -328.030585 36.4577 BFGS: 124 19:32:47 -330.468550 35.7674 BFGS: 125 19:32:47 -333.192885 34.7981 BFGS: 126 19:32:47 -336.193705 33.6089 BFGS: 127 19:32:47 -339.476087 32.3351 BFGS: 128 19:32:48 -343.027186 31.0232 BFGS: 129 19:32:48 -346.863111 29.7608 BFGS: 130 19:32:48 -350.985247 28.4948 BFGS: 131 19:32:48 -355.395429 27.2528 BFGS: 132 19:32:48 -360.028795 25.8731 BFGS: 133 19:32:48 -364.827357 22.9594 BFGS: 134 19:32:48 -369.234238 20.1950 BFGS: 135 19:32:48 -373.319734 17.7016 BFGS: 136 19:32:48 -377.036527 15.3785 BFGS: 137 19:32:48 -380.369856 14.7507 BFGS: 138 19:32:48 -383.314884 14.1329 BFGS: 139 19:32:48 -385.816771 13.4004 BFGS: 140 19:32:48 -387.963908 12.7101 BFGS: 141 19:32:48 -389.767483 12.0487 BFGS: 142 19:32:48 -391.344412 11.5254 BFGS: 143 19:32:48 -392.726437 11.0001 BFGS: 144 19:32:48 -394.019561 10.5973 BFGS: 145 19:32:48 -395.231735 10.1923 BFGS: 146 19:32:48 -396.408913 9.8690 BFGS: 147 19:32:48 -397.560638 9.5661 BFGS: 148 19:32:48 -398.700693 9.2973 BFGS: 149 19:32:48 -399.842617 9.0514 BFGS: 150 19:32:48 -400.986424 8.8241 BFGS: 151 19:32:48 -402.151857 8.6394 BFGS: 152 19:32:48 -403.323612 8.4631 BFGS: 153 19:32:48 -404.532359 8.4253 BFGS: 154 19:32:48 -405.648949 8.1205 BFGS: 155 19:32:48 -406.786197 7.9932 BFGS: 156 19:32:48 -407.859357 7.7205 BFGS: 157 19:32:48 -408.943641 7.5966 BFGS: 158 19:32:49 -409.949728 7.3428 BFGS: 159 19:32:49 -410.947467 7.2139 BFGS: 160 19:32:49 -411.859773 6.9620 BFGS: 161 19:32:49 -412.744023 6.8060 BFGS: 162 19:32:49 -413.550032 6.5467 BFGS: 163 19:32:49 -414.317897 6.3467 BFGS: 164 19:32:49 -415.024047 6.0712 BFGS: 165 19:32:49 -415.693406 5.8399 BFGS: 166 19:32:49 -416.318206 5.5791 BFGS: 167 19:32:49 -416.914974 5.8296 BFGS: 168 19:32:49 -417.481828 6.0029 BFGS: 169 19:32:49 -418.029095 6.2703 BFGS: 170 19:32:49 -418.557784 6.4604 BFGS: 171 19:32:49 -419.075265 6.7226 BFGS: 172 19:32:49 -419.582227 6.9156 BFGS: 173 19:32:49 -420.083702 7.1652 BFGS: 174 19:32:49 -420.581150 7.3616 BFGS: 175 19:32:49 -421.077318 7.5987 BFGS: 176 19:32:49 -421.571900 7.9001 BFGS: 177 19:32:49 -422.068661 8.3571 BFGS: 178 19:32:49 -422.567167 8.8850 BFGS: 179 19:32:49 -423.069899 9.4365 BFGS: 180 19:32:49 -423.578083 9.9629 BFGS: 181 19:32:49 -424.099127 10.4684 BFGS: 182 19:32:49 -424.631866 10.9401 BFGS: 183 19:32:49 -425.187232 11.3824 BFGS: 184 19:32:49 -425.761479 11.7704 BFGS: 185 19:32:50 -426.370250 12.1439 BFGS: 186 19:32:50 -426.994036 12.4223 BFGS: 187 19:32:50 -427.520108 13.9675 BFGS: 188 19:32:50 -428.231370 14.0206 BFGS: 189 19:32:50 -428.961252 14.2133 BFGS: 190 19:32:50 -429.727171 14.2792 BFGS: 191 19:32:50 -430.523653 14.3897 BFGS: 192 19:32:50 -431.354549 14.4007 BFGS: 193 19:32:50 -432.217788 14.4463 BFGS: 194 19:32:50 -433.114734 14.4018 BFGS: 195 19:32:50 -434.041407 14.5483 BFGS: 196 19:32:50 -434.998745 14.8400 BFGS: 197 19:32:50 -435.986287 15.0914 BFGS: 198 19:32:50 -437.001328 15.3176 BFGS: 199 19:32:50 -438.045168 15.5084 BFGS: 200 19:32:50 -439.114333 15.6744 BFGS: 201 19:32:50 -440.212117 15.8001 BFGS: 202 19:32:50 -441.332930 15.9103 BFGS: 203 19:32:50 -442.482374 15.9802 BFGS: 204 19:32:50 -443.653799 16.0319 BFGS: 205 19:32:50 -444.853239 16.0466 BFGS: 206 19:32:50 -446.074761 16.0463 BFGS: 207 19:32:50 -447.326221 16.0157 BFGS: 208 19:32:50 -448.599024 15.9706 BFGS: 209 19:32:50 -449.903241 15.8914 BFGS: 210 19:32:51 -451.227701 15.8090 BFGS: 211 19:32:51 -452.587347 15.6884 BFGS: 212 19:32:51 -453.965555 15.5750 BFGS: 213 19:32:51 -455.385101 15.4146 BFGS: 214 19:32:51 -456.818001 15.2843 BFGS: 215 19:32:51 -458.305865 15.0734 BFGS: 216 19:32:51 -459.775934 14.9860 BFGS: 217 19:32:51 -461.101106 15.1356 BFGS: 218 19:32:51 -462.713648 14.8642 BFGS: 219 19:32:51 -464.302324 14.6847 BFGS: 220 19:32:51 -465.949849 14.4551 BFGS: 221 19:32:51 -467.621907 14.2457 BFGS: 222 19:32:51 -469.337750 14.5902 BFGS: 223 19:32:51 -471.087702 15.0289 BFGS: 224 19:32:51 -472.880710 15.4842 BFGS: 225 19:32:51 -474.712702 15.9446 BFGS: 226 19:32:51 -476.588152 16.4105 BFGS: 227 19:32:51 -478.507422 16.8710 BFGS: 228 19:32:51 -480.471430 17.3478 BFGS: 229 19:32:51 -482.480693 17.8112 BFGS: 230 19:32:51 -484.539593 18.2742 BFGS: 231 19:32:51 -486.645299 18.7398 BFGS: 232 19:32:51 -488.799684 19.1999 BFGS: 233 19:32:52 -491.002228 19.6610 BFGS: 234 19:32:52 -493.249593 20.0823 BFGS: 235 19:32:52 -495.543954 20.4822 BFGS: 236 19:32:52 -497.882804 20.8526 BFGS: 237 19:32:52 -500.261818 21.1711 BFGS: 238 19:32:52 -502.677671 21.4409 BFGS: 239 19:32:52 -505.124784 21.6398 BFGS: 240 19:32:52 -507.606428 21.7524 BFGS: 241 19:32:52 -510.113012 21.7543 BFGS: 242 19:32:52 -512.641540 21.6339 BFGS: 243 19:32:52 -515.180006 21.4005 BFGS: 244 19:32:52 -517.721932 21.0371 BFGS: 245 19:32:52 -520.271448 20.5792 BFGS: 246 19:32:52 -522.835361 20.0278 BFGS: 247 19:32:52 -525.428329 19.4263 BFGS: 248 19:32:52 -528.057327 18.8063 BFGS: 249 19:32:52 -530.727257 18.1852 BFGS: 250 19:32:52 -533.437128 17.5573 BFGS: 251 19:32:52 -536.180167 16.8987 BFGS: 252 19:32:52 -538.935730 16.1765 BFGS: 253 19:32:52 -541.687833 15.3554 BFGS: 254 19:32:52 -544.419009 14.3903 BFGS: 255 19:32:53 -547.130396 13.2644 BFGS: 256 19:32:53 -549.828573 12.2580 BFGS: 257 19:32:53 -552.537419 13.3691 BFGS: 258 19:32:53 -555.251154 14.5061 BFGS: 259 19:32:53 -557.874259 15.5580 BFGS: 260 19:32:53 -560.453183 16.5839 BFGS: 261 19:32:53 -563.058985 17.5734 BFGS: 262 19:32:53 -565.759660 18.6889 BFGS: 263 19:32:53 -568.530348 20.0506 BFGS: 264 19:32:53 -571.192009 21.7691 BFGS: 265 19:32:53 -573.406028 23.4080 BFGS: 266 19:32:53 -575.325684 24.8529 BFGS: 267 19:32:53 -577.106373 26.1109 BFGS: 268 19:32:53 -578.805336 27.2645 BFGS: 269 19:32:53 -580.431817 28.2963 BFGS: 270 19:32:53 -581.998738 29.2777 BFGS: 271 19:32:53 -583.495323 30.0904 BFGS: 272 19:32:53 -584.936272 30.9190 BFGS: 273 19:32:53 -586.293473 31.4480 BFGS: 274 19:32:53 -587.619790 32.1415 BFGS: 275 19:32:54 -588.869066 32.4861 BFGS: 276 19:32:54 -590.099304 32.9550 BFGS: 277 19:32:54 -591.300439 33.2928 BFGS: 278 19:32:54 -592.494502 33.6521 BFGS: 279 19:32:54 -593.683631 34.0019 BFGS: 280 19:32:54 -594.876344 34.3318 BFGS: 281 19:32:54 -596.085092 34.7054 BFGS: 282 19:32:54 -597.306564 35.0514 BFGS: 283 19:32:54 -598.550962 35.4509 BFGS: 284 19:32:54 -599.824404 35.8136 BFGS: 285 19:32:54 -601.148129 36.2689 BFGS: 286 19:32:54 -602.533639 36.6924 BFGS: 287 19:32:54 -604.020018 37.2560 BFGS: 288 19:32:54 -605.626082 37.8121 BFGS: 289 19:32:54 -607.374274 38.5205 BFGS: 290 19:32:54 -609.236630 39.1616 BFGS: 291 19:32:54 -611.168248 39.8175 BFGS: 292 19:32:54 -613.096884 40.2703 BFGS: 293 19:32:54 -614.981736 40.6090 BFGS: 294 19:32:55 -616.802104 40.7195 BFGS: 295 19:32:55 -618.553795 40.7130 BFGS: 296 19:32:55 -620.271754 40.5301 BFGS: 297 19:32:55 -621.935929 41.5184 BFGS: 298 19:32:55 -623.671861 43.1009 BFGS: 299 19:32:55 -625.368287 44.2946 BFGS: 300 19:32:55 -627.413110 46.0221 BFGS: 301 19:32:55 -629.299213 47.0526 BFGS: 302 19:32:55 -631.670070 48.3573 BFGS: 303 19:32:55 -634.154206 49.4172 BFGS: 304 19:32:55 -636.798154 50.0768 BFGS: 305 19:32:55 -639.136285 50.3827 BFGS: 306 19:32:55 -641.925713 50.2631 BFGS: 307 19:32:55 -644.465672 49.7393 BFGS: 308 19:32:55 -647.700432 48.8693 BFGS: 309 19:32:55 -650.577781 47.5213 BFGS: 310 19:32:55 -654.036615 46.3060 BFGS: 311 19:32:56 -657.844465 44.1235 BFGS: 312 19:32:56 -661.702329 41.7761 BFGS: 313 19:32:56 -665.493085 39.2235 BFGS: 314 19:32:56 -669.503873 36.6377 BFGS: 315 19:32:56 -673.636501 32.7281 BFGS: 316 19:32:56 -677.082818 29.0273 BFGS: 317 19:32:56 -679.783387 25.4835 BFGS: 318 19:32:56 -682.251856 22.6894 BFGS: 319 19:32:56 -684.723442 20.2351 BFGS: 320 19:32:56 -687.162690 18.3200 BFGS: 321 19:32:56 -689.559445 16.6399 BFGS: 322 19:32:56 -691.956928 15.3542 BFGS: 323 19:32:56 -694.350318 15.2275 BFGS: 324 19:32:56 -696.738833 15.0889 BFGS: 325 19:32:56 -699.129691 14.9339 BFGS: 326 19:32:56 -701.523939 14.7502 BFGS: 327 19:32:57 -703.901965 14.5351 BFGS: 328 19:32:57 -706.060551 14.7515 BFGS: 329 19:32:57 -708.060835 14.8982 BFGS: 330 19:32:57 -709.963231 14.9613 BFGS: 331 19:32:57 -711.823659 14.9632 BFGS: 332 19:32:57 -713.662912 14.9388 BFGS: 333 19:32:57 -715.481043 14.9148 BFGS: 334 19:32:57 -717.265000 14.8853 BFGS: 335 19:32:57 -719.006280 14.8531 BFGS: 336 19:32:57 -720.657514 14.8162 BFGS: 337 19:32:57 -722.200451 14.7592 BFGS: 338 19:32:57 -723.644205 14.6919 BFGS: 339 19:32:57 -724.996192 14.6176 BFGS: 340 19:32:57 -726.266171 14.5370 BFGS: 341 19:32:57 -727.466565 14.4606 BFGS: 342 19:32:57 -728.606197 14.3810 BFGS: 343 19:32:58 -729.696817 14.3006 BFGS: 344 19:32:58 -730.748027 14.2201 BFGS: 345 19:32:58 -731.772829 14.1381 BFGS: 346 19:32:58 -732.782347 14.0495 BFGS: 347 19:32:58 -733.786731 13.9523 BFGS: 348 19:32:58 -734.796719 13.8436 BFGS: 349 19:32:58 -735.823189 13.7131 BFGS: 350 19:32:58 -736.873880 13.5603 BFGS: 351 19:32:58 -737.955780 13.3823 BFGS: 352 19:32:58 -739.076460 13.9925 BFGS: 353 19:32:58 -740.243269 14.7113 BFGS: 354 19:32:58 -741.403607 15.3232 BFGS: 355 19:32:58 -742.553523 15.8208 BFGS: 356 19:32:58 -743.695994 16.2007 BFGS: 357 19:32:58 -744.841043 16.4829 BFGS: 358 19:32:58 -745.999306 16.6666 BFGS: 359 19:32:58 -747.182576 16.7815 BFGS: 360 19:32:59 -748.399647 16.8144 BFGS: 361 19:32:59 -749.669481 16.7880 BFGS: 362 19:32:59 -751.002568 16.6877 BFGS: 363 19:32:59 -752.414680 16.5274 BFGS: 364 19:32:59 -753.929200 16.2823 BFGS: 365 19:32:59 -755.571005 16.4019 BFGS: 366 19:32:59 -757.370959 17.1641 BFGS: 367 19:32:59 -759.339297 17.6671 BFGS: 368 19:32:59 -761.485854 17.8136 BFGS: 369 19:32:59 -763.732331 17.6084 BFGS: 370 19:32:59 -765.920087 16.9900 BFGS: 371 19:32:59 -767.815249 16.9858 BFGS: 372 19:32:59 -769.613545 17.0649 BFGS: 373 19:32:59 -771.040058 16.5678 BFGS: 374 19:32:59 -772.242224 16.3614 BFGS: 375 19:32:59 -773.249458 15.5076 BFGS: 376 19:33:00 -774.183500 14.5015 BFGS: 377 19:33:00 -775.095661 13.2926 BFGS: 378 19:33:00 -775.906586 11.5432 BFGS: 379 19:33:00 -776.729912 9.5678 BFGS: 380 19:33:00 -777.566793 7.7577 BFGS: 381 19:33:00 -778.211777 8.2300 BFGS: 382 19:33:00 -778.911286 7.2785 BFGS: 383 19:33:00 -779.594891 7.0529 BFGS: 384 19:33:00 -780.610983 7.2656 BFGS: 385 19:33:00 -781.177877 5.9456 BFGS: 386 19:33:00 -781.430416 3.7115 BFGS: 387 19:33:00 -781.514624 3.3426 BFGS: 388 19:33:00 -781.584279 3.3213 BFGS: 389 19:33:00 -781.616769 3.0830 BFGS: 390 19:33:00 -781.663384 2.5736 BFGS: 391 19:33:00 -781.703322 2.2209 BFGS: 392 19:33:01 -781.796051 2.3724 BFGS: 393 19:33:01 -781.847743 1.9426 BFGS: 394 19:33:01 -781.876122 1.2289 BFGS: 395 19:33:01 -781.889507 1.0494 BFGS: 396 19:33:01 -781.901838 0.9456 BFGS: 397 19:33:01 -781.910681 0.7761 BFGS: 398 19:33:01 -781.916495 0.5989 BFGS: 399 19:33:01 -781.920961 0.5149 BFGS: 400 19:33:01 -781.925908 0.4739 BFGS: 401 19:33:01 -781.931258 0.3257 BFGS: 402 19:33:01 -781.934621 0.1676 BFGS: 403 19:33:01 -781.935688 0.1156 BFGS: 404 19:33:01 -781.935954 0.1139 BFGS: 405 19:33:01 -781.936083 0.1052 BFGS: 406 19:33:01 -781.936157 0.0915 BFGS: 407 19:33:01 -781.936206 0.0787 BFGS: 408 19:33:02 -781.936241 0.0849 BFGS: 409 19:33:02 -781.936271 0.0910 BFGS: 410 19:33:02 -781.936306 0.0928 BFGS: 411 19:33:02 -781.936340 0.0867 BFGS: 412 19:33:02 -781.936367 0.0943 BFGS: 413 19:33:02 -781.936385 0.1008 BFGS: 414 19:33:02 -781.936405 0.1027 BFGS: 415 19:33:02 -781.936441 0.0978 BFGS: 416 19:33:02 -781.936504 0.0798 BFGS: 417 19:33:02 -781.936577 0.0493 BFGS: 418 19:33:02 -781.936625 0.0614 BFGS: 419 19:33:02 -781.936640 0.0623 BFGS: 420 19:33:02 -781.936644 0.0598 BFGS: 421 19:33:02 -781.936646 0.0574 BFGS: 422 19:33:02 -781.936647 0.0560 BFGS: 423 19:33:02 -781.936647 0.0553 BFGS: 424 19:33:02 -781.936647 0.0552 BFGS: 425 19:33:03 -781.936648 0.0553 BFGS: 426 19:33:03 -781.936648 0.0554 BFGS: 427 19:33:03 -781.936648 0.0557 BFGS: 428 19:33:03 -781.936648 0.0559 BFGS: 429 19:33:03 -781.936648 0.0563 BFGS: 430 19:33:03 -781.936649 0.0567 BFGS: 431 19:33:03 -781.936650 0.0571 BFGS: 432 19:33:03 -781.936655 0.0565 BFGS: 433 19:33:03 -781.936665 0.0530 BFGS: 434 19:33:03 -781.936683 0.0428 BFGS: 435 19:33:03 -781.936705 0.0246 BFGS: 436 19:33:03 -781.936718 0.0091 BFGS: 437 19:33:03 -781.936721 0.0021 BFGS: 438 19:33:03 -781.936721 0.0004 BFGS: 439 19:33:03 -781.936721 0.0000 BFGS: 440 19:33:03 -781.936721 0.0000 BFGS: 441 19:33:04 -781.936721 0.0000 BFGS: 442 19:33:04 -781.936721 0.0000 BFGS: 443 19:33:04 -781.936721 0.0000 BFGS: 444 19:33:04 -781.936721 0.0000 BFGS: 445 19:33:04 -781.936721 0.0000 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.