element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 12:58:54 -220.819697 22.7892 BFGS: 1 12:58:54 -248.376174 19.9595 BFGS: 2 12:58:54 -268.166728 19.0635 BFGS: 3 12:58:54 -284.358330 16.7825 BFGS: 4 12:58:54 -301.048550 11.0323 BFGS: 5 12:58:54 -311.536612 8.3680 BFGS: 6 12:58:54 -319.562141 6.3767 BFGS: 7 12:58:54 -324.918394 4.0893 BFGS: 8 12:58:54 -329.216715 2.6530 BFGS: 9 12:58:54 -331.458939 3.4303 BFGS: 10 12:58:55 -332.905550 4.1046 BFGS: 11 12:58:55 -334.115740 4.6065 BFGS: 12 12:58:55 -335.263463 5.0128 BFGS: 13 12:58:55 -336.401133 5.3600 BFGS: 14 12:58:55 -337.543725 5.6660 BFGS: 15 12:58:55 -338.694653 5.9436 BFGS: 16 12:58:55 -339.852100 6.1988 BFGS: 17 12:58:55 -341.010730 6.4297 BFGS: 18 12:58:55 -342.165267 6.6379 BFGS: 19 12:58:55 -343.309364 6.8222 BFGS: 20 12:58:55 -344.436305 6.9811 BFGS: 21 12:58:55 -345.539584 7.1132 BFGS: 22 12:58:55 -346.613722 7.2174 BFGS: 23 12:58:55 -347.655212 7.2936 BFGS: 24 12:58:55 -348.663352 7.3424 BFGS: 25 12:58:55 -349.640664 7.3656 BFGS: 26 12:58:55 -350.592619 7.3661 BFGS: 27 12:58:55 -351.526697 7.4289 BFGS: 28 12:58:55 -352.451532 7.5135 BFGS: 29 12:58:55 -353.373953 7.5835 BFGS: 30 12:58:55 -354.302141 7.6479 BFGS: 31 12:58:55 -355.238165 7.7015 BFGS: 32 12:58:56 -356.185358 7.7491 BFGS: 33 12:58:56 -357.145386 7.7924 BFGS: 34 12:58:56 -358.118998 7.8331 BFGS: 35 12:58:56 -359.106336 7.8729 BFGS: 36 12:58:56 -360.108017 7.9155 BFGS: 37 12:58:56 -361.121308 7.9579 BFGS: 38 12:58:56 -362.134512 8.0027 BFGS: 39 12:58:56 -363.148196 8.0506 BFGS: 40 12:58:57 -364.162746 8.1011 BFGS: 41 12:58:57 -365.186957 8.1559 BFGS: 42 12:58:57 -366.235298 8.2172 BFGS: 43 12:58:57 -367.327179 8.2953 BFGS: 44 12:58:57 -368.489817 8.3848 BFGS: 45 12:58:57 -369.752501 8.4843 BFGS: 46 12:58:57 -371.156682 8.6073 BFGS: 47 12:58:57 -372.754071 8.7604 BFGS: 48 12:58:57 -374.605651 8.9540 BFGS: 49 12:58:57 -376.776822 9.1808 BFGS: 50 12:58:58 -379.347250 9.4586 BFGS: 51 12:58:59 -382.387025 9.7850 BFGS: 52 12:58:59 -385.981561 10.1565 BFGS: 53 12:59:00 -390.216758 10.5562 BFGS: 54 12:59:00 -395.135135 10.9320 BFGS: 55 12:59:01 -400.567358 11.1533 BFGS: 56 12:59:01 -405.396738 10.9227 BFGS: 57 12:59:01 -407.974052 10.4898 BFGS: 58 12:59:01 -409.665201 10.2171 BFGS: 59 12:59:01 -411.162499 10.0438 BFGS: 60 12:59:01 -412.599321 9.9225 BFGS: 61 12:59:02 -414.009650 9.8411 BFGS: 62 12:59:02 -415.404258 9.7713 BFGS: 63 12:59:02 -416.784332 9.7068 BFGS: 64 12:59:02 -418.153719 9.6511 BFGS: 65 12:59:02 -419.514774 9.6110 BFGS: 66 12:59:02 -420.868044 9.5656 BFGS: 67 12:59:03 -422.216492 9.5246 BFGS: 68 12:59:03 -423.562496 9.4865 BFGS: 69 12:59:03 -424.905755 9.4507 BFGS: 70 12:59:03 -426.247651 9.4169 BFGS: 71 12:59:04 -427.589375 9.3846 BFGS: 72 12:59:04 -428.931828 9.3537 BFGS: 73 12:59:04 -430.275964 9.3275 BFGS: 74 12:59:04 -431.626152 9.2991 BFGS: 75 12:59:05 -432.986459 9.2683 BFGS: 76 12:59:05 -434.368146 9.2367 BFGS: 77 12:59:05 -435.784388 9.2066 BFGS: 78 12:59:05 -437.249934 9.1808 BFGS: 79 12:59:06 -438.780271 9.1604 BFGS: 80 12:59:06 -440.390546 9.1475 BFGS: 81 12:59:06 -442.097657 9.1433 BFGS: 82 12:59:06 -443.919896 9.1484 BFGS: 83 12:59:07 -445.880088 9.1657 BFGS: 84 12:59:07 -448.009257 9.1928 BFGS: 85 12:59:07 -450.337281 9.2352 BFGS: 86 12:59:07 -452.903329 9.2946 BFGS: 87 12:59:08 -455.764397 9.3596 BFGS: 88 12:59:08 -459.000329 9.4390 BFGS: 89 12:59:08 -462.702336 9.5320 BFGS: 90 12:59:09 -466.958363 9.6405 BFGS: 91 12:59:09 -471.881154 9.7599 BFGS: 92 12:59:09 -477.604501 11.0117 BFGS: 93 12:59:09 -484.369079 12.8014 BFGS: 94 12:59:10 -491.777083 13.4673 BFGS: 95 12:59:10 -498.576383 10.2902 BFGS: 96 12:59:10 -501.193684 10.2524 BFGS: 97 12:59:11 -502.773261 10.1652 BFGS: 98 12:59:11 -504.216167 10.0465 BFGS: 99 12:59:11 -505.634289 9.9026 BFGS: 100 12:59:11 -507.056513 9.7401 BFGS: 101 12:59:12 -508.494393 9.5649 BFGS: 102 12:59:12 -509.955804 9.3772 BFGS: 103 12:59:12 -511.442965 9.1805 BFGS: 104 12:59:13 -512.959901 8.9753 BFGS: 105 12:59:13 -514.510420 8.7599 BFGS: 106 12:59:13 -516.097816 8.5387 BFGS: 107 12:59:13 -517.725137 8.3172 BFGS: 108 12:59:14 -519.391463 8.0801 BFGS: 109 12:59:14 -521.105789 7.8346 BFGS: 110 12:59:14 -522.865747 7.5818 BFGS: 111 12:59:15 -524.608306 7.3317 BFGS: 112 12:59:15 -526.337624 7.0852 BFGS: 113 12:59:15 -528.054432 6.8454 BFGS: 114 12:59:16 -529.762860 6.7496 BFGS: 115 12:59:16 -531.471553 6.7277 BFGS: 116 12:59:16 -533.180727 6.7196 BFGS: 117 12:59:17 -534.892304 6.7258 BFGS: 118 12:59:17 -536.617620 6.7551 BFGS: 119 12:59:17 -538.366375 6.8103 BFGS: 120 12:59:17 -540.157482 6.8934 BFGS: 121 12:59:18 -542.016983 7.0069 BFGS: 122 12:59:18 -543.980223 7.1547 BFGS: 123 12:59:18 -546.095408 7.3424 BFGS: 124 12:59:19 -548.429854 7.5783 BFGS: 125 12:59:19 -551.075358 7.8722 BFGS: 126 12:59:19 -554.155715 8.2398 BFGS: 127 12:59:19 -557.845702 8.6931 BFGS: 128 12:59:19 -562.358189 9.2657 BFGS: 129 12:59:20 -567.984144 9.9717 BFGS: 130 12:59:20 -575.048017 10.8552 BFGS: 131 12:59:20 -583.964051 11.9531 BFGS: 132 12:59:21 -594.903502 13.2397 BFGS: 133 12:59:21 -606.813366 14.4991 BFGS: 134 12:59:21 -619.592670 15.5759 BFGS: 135 12:59:21 -632.970500 16.1768 BFGS: 136 12:59:22 -646.374111 15.8148 BFGS: 137 12:59:22 -658.810486 13.6750 BFGS: 138 12:59:22 -668.686045 8.6383 BFGS: 139 12:59:23 -672.621055 6.6444 BFGS: 140 12:59:23 -674.083420 6.5228 BFGS: 141 12:59:23 -675.233298 6.3740 BFGS: 142 12:59:23 -676.310143 6.2438 BFGS: 143 12:59:24 -677.348734 6.1156 BFGS: 144 12:59:24 -678.369006 5.9970 BFGS: 145 12:59:24 -679.374396 5.8822 BFGS: 146 12:59:25 -680.377449 5.7769 BFGS: 147 12:59:25 -681.379267 5.6828 BFGS: 148 12:59:25 -682.385880 5.5891 BFGS: 149 12:59:26 -683.389411 5.4907 BFGS: 150 12:59:26 -684.392089 5.3888 BFGS: 151 12:59:26 -685.397485 5.2856 BFGS: 152 12:59:27 -686.407440 5.1866 BFGS: 153 12:59:27 -687.424544 5.0841 BFGS: 154 12:59:27 -688.449294 4.9824 BFGS: 155 12:59:27 -689.484511 4.8826 BFGS: 156 12:59:27 -690.530833 4.7928 BFGS: 157 12:59:28 -691.591284 4.7752 BFGS: 158 12:59:28 -692.663759 4.8415 BFGS: 159 12:59:28 -693.752554 4.9161 BFGS: 160 12:59:28 -694.853893 5.1285 BFGS: 161 12:59:28 -695.974347 5.3221 BFGS: 162 12:59:29 -697.105313 5.5516 BFGS: 163 12:59:29 -698.260354 5.7329 BFGS: 164 12:59:29 -699.416274 6.0057 BFGS: 165 12:59:29 -700.622017 5.8057 BFGS: 166 12:59:29 -701.809909 5.9338 BFGS: 167 12:59:29 -703.021395 6.1725 BFGS: 168 12:59:29 -704.238242 6.3666 BFGS: 169 12:59:30 -705.467662 6.5860 BFGS: 170 12:59:30 -706.705142 6.7829 BFGS: 171 12:59:30 -707.952955 6.9893 BFGS: 172 12:59:30 -709.209458 7.1842 BFGS: 173 12:59:30 -710.475105 7.3776 BFGS: 174 12:59:30 -711.748013 7.5616 BFGS: 175 12:59:30 -713.028594 7.7446 BFGS: 176 12:59:31 -714.316753 7.9188 BFGS: 177 12:59:31 -715.611327 8.0900 BFGS: 178 12:59:31 -716.912624 8.2545 BFGS: 179 12:59:31 -718.221225 8.4153 BFGS: 180 12:59:31 -719.537742 8.5703 BFGS: 181 12:59:31 -720.858632 8.7150 BFGS: 182 12:59:31 -722.183839 8.8593 BFGS: 183 12:59:32 -723.516547 8.9965 BFGS: 184 12:59:32 -724.852680 9.1287 BFGS: 185 12:59:32 -726.192886 9.2560 BFGS: 186 12:59:32 -727.539767 9.3774 BFGS: 187 12:59:32 -728.890612 9.4945 BFGS: 188 12:59:32 -730.246967 9.6074 BFGS: 189 12:59:33 -731.607780 9.7136 BFGS: 190 12:59:33 -732.974893 9.8185 BFGS: 191 12:59:33 -734.351649 9.9207 BFGS: 192 12:59:33 -735.733320 10.0170 BFGS: 193 12:59:34 -737.120318 10.1104 BFGS: 194 12:59:34 -738.513226 10.1992 BFGS: 195 12:59:35 -739.912618 10.2847 BFGS: 196 12:59:35 -741.318580 10.3664 BFGS: 197 12:59:35 -742.733477 10.4467 BFGS: 198 12:59:35 -744.153760 10.5202 BFGS: 199 12:59:36 -745.582978 10.5928 BFGS: 200 12:59:36 -747.018977 10.6636 BFGS: 201 12:59:36 -748.461050 10.7296 BFGS: 202 12:59:37 -749.908675 10.7944 BFGS: 203 12:59:37 -751.361649 10.8553 BFGS: 204 12:59:37 -752.819126 10.9150 BFGS: 205 12:59:38 -754.281143 10.9710 BFGS: 206 12:59:38 -755.745890 11.0267 BFGS: 207 12:59:39 -757.212451 11.0791 BFGS: 208 12:59:39 -758.678967 11.1318 BFGS: 209 12:59:40 -760.144141 11.1810 BFGS: 210 12:59:40 -761.606715 11.2311 BFGS: 211 12:59:41 -763.063856 11.2801 BFGS: 212 12:59:41 -764.512408 11.3318 BFGS: 213 12:59:41 -765.950677 11.3812 BFGS: 214 12:59:42 -767.371076 11.4345 BFGS: 215 12:59:42 -768.776284 11.4879 BFGS: 216 12:59:43 -770.167305 11.5475 BFGS: 217 12:59:43 -771.541852 11.6063 BFGS: 218 12:59:43 -772.899929 11.6644 BFGS: 219 12:59:43 -774.242275 11.7255 BFGS: 220 12:59:43 -775.568606 11.7843 BFGS: 221 12:59:44 -776.875401 11.8494 BFGS: 222 12:59:44 -778.165254 11.9088 BFGS: 223 12:59:45 -779.435063 11.9769 BFGS: 224 12:59:45 -780.685601 12.0369 BFGS: 225 12:59:45 -781.914650 12.1041 BFGS: 226 12:59:45 -783.122399 12.1669 BFGS: 227 12:59:46 -784.308115 12.2364 BFGS: 228 12:59:46 -785.471505 12.3011 BFGS: 229 12:59:46 -786.611503 12.3732 BFGS: 230 12:59:46 -787.728892 12.4406 BFGS: 231 12:59:46 -788.822995 12.5146 BFGS: 232 12:59:47 -789.894812 12.5844 BFGS: 233 12:59:47 -790.942416 12.6627 BFGS: 234 12:59:47 -791.969006 12.7325 BFGS: 235 12:59:47 -792.973678 12.8124 BFGS: 236 12:59:48 -793.957890 12.8843 BFGS: 237 12:59:48 -794.921101 12.9670 BFGS: 238 12:59:49 -795.863796 13.0431 BFGS: 239 12:59:49 -796.787218 13.1258 BFGS: 240 12:59:49 -797.693057 13.2037 BFGS: 241 12:59:50 -798.580587 13.2885 BFGS: 242 12:59:50 -799.451112 13.3692 BFGS: 243 12:59:51 -800.304866 13.4572 BFGS: 244 12:59:51 -801.143269 13.5410 BFGS: 245 12:59:51 -801.966641 13.6334 BFGS: 246 12:59:52 -802.776601 13.7214 BFGS: 247 12:59:52 -803.573565 13.8200 BFGS: 248 12:59:52 -804.359465 13.9133 BFGS: 249 12:59:53 -805.134843 14.0206 BFGS: 250 12:59:53 -805.902134 14.1211 BFGS: 251 12:59:54 -806.662058 14.2411 BFGS: 252 12:59:54 -807.417891 14.3513 BFGS: 253 12:59:55 -808.170634 14.4901 BFGS: 254 12:59:55 -808.925172 14.6134 BFGS: 255 12:59:55 -809.682726 14.7813 BFGS: 256 12:59:56 -810.450909 14.9216 BFGS: 257 12:59:56 -811.216253 15.1338 BFGS: 258 12:59:57 -811.927245 15.2820 BFGS: 259 12:59:57 -812.611952 15.5143 BFGS: 260 12:59:58 -813.254799 15.6591 BFGS: 261 12:59:58 -813.886208 15.9068 BFGS: 262 12:59:58 -814.487631 16.0575 BFGS: 263 12:59:59 -815.086393 16.3048 BFGS: 264 12:59:59 -815.669458 16.4741 BFGS: 265 13:00:00 -816.252555 16.7075 BFGS: 266 13:00:00 -816.828900 16.8964 BFGS: 267 13:00:00 -817.410011 17.1225 BFGS: 268 13:00:01 -817.989880 17.3230 BFGS: 269 13:00:01 -818.575821 17.5422 BFGS: 270 13:00:02 -819.163267 17.7470 BFGS: 271 13:00:02 -819.756946 17.9618 BFGS: 272 13:00:03 -820.354637 18.1665 BFGS: 273 13:00:03 -820.957990 18.3767 BFGS: 274 13:00:03 -821.565986 18.5795 BFGS: 275 13:00:04 -822.177844 18.7829 BFGS: 276 13:00:04 -822.794668 18.9849 BFGS: 277 13:00:05 -823.415862 19.1829 BFGS: 278 13:00:05 -824.041759 19.3780 BFGS: 279 13:00:06 -824.671271 19.5702 BFGS: 280 13:00:07 -825.304694 19.7600 BFGS: 281 13:00:08 -825.941865 19.9449 BFGS: 282 13:00:08 -826.583002 20.1286 BFGS: 283 13:00:09 -827.227835 20.3040 BFGS: 284 13:00:09 -827.875116 20.4778 BFGS: 285 13:00:10 -828.525205 20.6450 BFGS: 286 13:00:11 -829.178478 20.8064 BFGS: 287 13:00:11 -829.834033 20.9666 BFGS: 288 13:00:12 -830.493599 21.1192 BFGS: 289 13:00:12 -831.156425 21.2659 BFGS: 290 13:00:13 -831.823193 21.4067 BFGS: 291 13:00:14 -832.494128 21.5390 BFGS: 292 13:00:14 -833.168186 21.6668 BFGS: 293 13:00:15 -833.847434 21.7852 BFGS: 294 13:00:15 -834.530579 21.9003 BFGS: 295 13:00:16 -835.216155 21.9979 BFGS: 296 13:00:17 -835.905615 22.0941 BFGS: 297 13:00:17 -836.599385 22.1745 BFGS: 298 13:00:17 -837.298756 22.2489 BFGS: 299 13:00:19 -838.002117 22.3044 BFGS: 300 13:00:19 -838.711920 22.3577 BFGS: 301 13:00:20 -839.426055 22.3880 BFGS: 302 13:00:21 -840.148281 22.4201 BFGS: 303 13:00:21 -840.875688 22.4181 BFGS: 304 13:00:22 -841.612410 22.4249 BFGS: 305 13:00:22 -842.353779 22.3882 BFGS: 306 13:00:23 -843.105933 22.3721 BFGS: 307 13:00:23 -843.863084 22.2948 BFGS: 308 13:00:24 -844.632965 22.2516 BFGS: 309 13:00:24 -845.407410 22.1288 BFGS: 310 13:00:25 -846.196655 22.0534 BFGS: 311 13:00:25 -846.990440 21.9064 BFGS: 312 13:00:26 -847.800753 21.7964 BFGS: 313 13:00:27 -848.617057 21.6599 BFGS: 314 13:00:27 -849.450271 21.4884 BFGS: 315 13:00:28 -850.290171 21.2924 BFGS: 316 13:00:28 -851.149595 21.0525 BFGS: 317 13:00:29 -852.018129 20.7773 BFGS: 318 13:00:30 -852.905542 20.4487 BFGS: 319 13:00:30 -853.805911 20.0846 BFGS: 320 13:00:31 -854.725879 19.6647 BFGS: 321 13:00:32 -855.662117 19.1920 BFGS: 322 13:00:33 -856.619430 18.6524 BFGS: 323 13:00:34 -857.595620 18.0389 BFGS: 324 13:00:34 -858.593512 17.3544 BFGS: 325 13:00:34 -859.612742 16.5983 BFGS: 326 13:00:35 -860.656295 15.8523 BFGS: 327 13:00:36 -861.724106 15.0247 BFGS: 328 13:00:36 -862.815294 14.1318 BFGS: 329 13:00:37 -863.928271 13.1675 BFGS: 330 13:00:37 -865.064511 12.1470 BFGS: 331 13:00:38 -866.220063 11.0858 BFGS: 332 13:00:39 -867.394445 10.0218 BFGS: 333 13:00:40 -868.582875 8.9902 BFGS: 334 13:00:40 -869.782070 8.0428 BFGS: 335 13:00:41 -871.026965 7.1523 BFGS: 336 13:00:41 -872.391025 6.3244 BFGS: 337 13:00:42 -873.954178 5.5456 BFGS: 338 13:00:42 -875.807268 4.8470 BFGS: 339 13:00:43 -878.034660 4.2503 BFGS: 340 13:00:43 -880.715828 5.0291 BFGS: 341 13:00:43 -883.897429 6.6285 BFGS: 342 13:00:43 -887.634289 8.1826 BFGS: 343 13:00:44 -891.908297 9.6528 BFGS: 344 13:00:44 -896.664824 11.0544 BFGS: 345 13:00:45 -901.651631 12.3523 BFGS: 346 13:00:45 -906.310125 13.5074 BFGS: 347 13:00:46 -910.207963 14.5062 BFGS: 348 13:00:47 -913.074845 15.3006 BFGS: 349 13:00:47 -914.970854 15.8383 BFGS: 350 13:00:48 -916.402760 16.1838 BFGS: 351 13:00:49 -917.657701 16.3933 BFGS: 352 13:00:49 -918.908000 16.5527 BFGS: 353 13:00:50 -920.144692 16.6663 BFGS: 354 13:00:51 -921.432231 16.7812 BFGS: 355 13:00:52 -922.714940 16.8739 BFGS: 356 13:00:52 -924.054629 16.9715 BFGS: 357 13:00:52 -925.391872 17.0724 BFGS: 358 13:00:53 -926.774955 17.1732 BFGS: 359 13:00:54 -928.164309 17.2958 BFGS: 360 13:00:54 -929.580955 17.4033 BFGS: 361 13:00:54 -931.009866 17.5140 BFGS: 362 13:00:55 -932.455471 17.6281 BFGS: 363 13:00:55 -933.911542 17.7501 BFGS: 364 13:00:56 -935.376631 17.8743 BFGS: 365 13:00:56 -936.847560 17.9931 BFGS: 366 13:00:56 -938.322776 18.1113 BFGS: 367 13:00:57 -939.802150 18.2438 BFGS: 368 13:00:57 -941.280856 18.3707 BFGS: 369 13:00:57 -942.760058 18.4866 BFGS: 370 13:00:58 -944.234208 18.6062 BFGS: 371 13:00:59 -945.702207 18.7151 BFGS: 372 13:01:00 -947.162799 18.8272 BFGS: 373 13:01:00 -948.613795 18.9267 BFGS: 374 13:01:01 -950.053271 19.0252 BFGS: 375 13:01:01 -951.479874 19.1156 BFGS: 376 13:01:02 -952.889837 19.1994 BFGS: 377 13:01:03 -954.283709 19.2825 BFGS: 378 13:01:03 -955.659049 19.3508 BFGS: 379 13:01:04 -957.014561 19.4113 BFGS: 380 13:01:05 -958.349054 19.4619 BFGS: 381 13:01:05 -959.661646 19.5031 BFGS: 382 13:01:06 -960.951580 19.5346 BFGS: 383 13:01:07 -962.218441 19.5562 BFGS: 384 13:01:07 -963.462344 19.5729 BFGS: 385 13:01:08 -964.681718 19.5786 BFGS: 386 13:01:09 -965.876975 19.5685 BFGS: 387 13:01:10 -967.049593 19.5467 BFGS: 388 13:01:11 -968.198485 19.5141 BFGS: 389 13:01:12 -969.324638 19.4704 BFGS: 390 13:01:13 -970.427951 19.4164 BFGS: 391 13:01:14 -971.509223 19.3573 BFGS: 392 13:01:15 -972.568858 19.2796 BFGS: 393 13:01:15 -973.608925 19.1994 BFGS: 394 13:01:16 -974.628742 19.1108 BFGS: 395 13:01:17 -975.629360 19.0008 BFGS: 396 13:01:17 -976.612262 18.8809 BFGS: 397 13:01:18 -977.578804 18.7555 BFGS: 398 13:01:19 -978.529638 18.6218 BFGS: 399 13:01:19 -979.466476 18.4739 BFGS: 400 13:01:21 -980.389479 18.3157 BFGS: 401 13:01:22 -981.299769 18.1491 BFGS: 402 13:01:22 -982.198449 17.9739 BFGS: 403 13:01:23 -983.086390 17.7910 BFGS: 404 13:01:24 -983.964951 17.6061 BFGS: 405 13:01:24 -984.834520 17.4082 BFGS: 406 13:01:25 -985.696307 17.3508 BFGS: 407 13:01:26 -986.551393 17.4280 BFGS: 408 13:01:27 -987.400576 17.5009 BFGS: 409 13:01:27 -988.244855 17.5694 BFGS: 410 13:01:28 -989.085208 17.6358 BFGS: 411 13:01:29 -989.922272 17.6952 BFGS: 412 13:01:30 -990.756763 17.7504 BFGS: 413 13:01:31 -991.590281 17.8014 BFGS: 414 13:01:32 -992.422959 17.8482 BFGS: 415 13:01:32 -993.256129 17.8908 BFGS: 416 13:01:33 -994.090158 17.9292 BFGS: 417 13:01:34 -994.926370 17.9639 BFGS: 418 13:01:34 -995.765184 17.9932 BFGS: 419 13:01:35 -996.607383 18.0225 BFGS: 420 13:01:36 -997.453923 18.0490 BFGS: 421 13:01:36 -998.305968 18.0734 BFGS: 422 13:01:37 -999.163725 18.0968 BFGS: 423 13:01:37 -1000.028896 18.1202 BFGS: 424 13:01:38 -1000.901683 18.1459 BFGS: 425 13:01:39 -1001.782921 18.1711 BFGS: 426 13:01:40 -1002.673434 18.1985 BFGS: 427 13:01:41 -1003.573838 18.2302 BFGS: 428 13:01:42 -1004.484601 18.2661 BFGS: 429 13:01:42 -1005.406254 18.3073 BFGS: 430 13:01:43 -1006.338991 18.3542 BFGS: 431 13:01:44 -1007.282877 18.4073 BFGS: 432 13:01:45 -1008.237970 18.4675 BFGS: 433 13:01:46 -1009.203620 18.5347 BFGS: 434 13:01:46 -1010.179545 18.6101 BFGS: 435 13:01:47 -1011.164542 18.6949 BFGS: 436 13:01:48 -1012.157336 18.7829 BFGS: 437 13:01:49 -1013.156829 18.8774 BFGS: 438 13:01:50 -1014.161571 19.1219 BFGS: 439 13:01:50 -1015.170271 19.5883 BFGS: 440 13:01:51 -1016.181670 20.0566 BFGS: 441 13:01:52 -1017.194729 20.5261 BFGS: 442 13:01:52 -1018.208557 20.9960 BFGS: 443 13:01:53 -1019.222956 21.4661 BFGS: 444 13:01:54 -1020.236852 21.9361 BFGS: 445 13:01:54 -1021.249090 22.4040 BFGS: 446 13:01:55 -1022.259697 22.8711 BFGS: 447 13:01:56 -1023.268302 23.3443 BFGS: 448 13:01:56 -1024.276352 23.8098 BFGS: 449 13:01:57 -1025.281654 24.2706 BFGS: 450 13:01:58 -1026.285882 24.7326 BFGS: 451 13:01:58 -1027.288926 25.1902 BFGS: 452 13:01:59 -1028.289971 25.6480 BFGS: 453 13:01:59 -1029.289511 26.1031 BFGS: 454 13:02:01 -1030.288609 26.5629 BFGS: 455 13:02:01 -1031.286271 27.0141 BFGS: 456 13:02:02 -1032.284001 27.4676 BFGS: 457 13:02:03 -1033.279892 27.9171 BFGS: 458 13:02:03 -1034.277054 28.3702 BFGS: 459 13:02:04 -1035.272685 28.8163 BFGS: 460 13:02:04 -1036.269844 29.2680 BFGS: 461 13:02:05 -1037.265102 29.7109 BFGS: 462 13:02:06 -1038.262113 30.1614 BFGS: 463 13:02:06 -1039.257199 30.6022 BFGS: 464 13:02:07 -1040.254459 31.0532 BFGS: 465 13:02:08 -1041.249653 31.4913 BFGS: 466 13:02:09 -1042.247846 31.9432 BFGS: 467 13:02:09 -1043.243705 32.3793 BFGS: 468 13:02:10 -1044.242850 32.8305 BFGS: 469 13:02:10 -1045.239555 33.2666 BFGS: 470 13:02:11 -1046.239441 33.7158 BFGS: 471 13:02:12 -1047.238261 34.1543 BFGS: 472 13:02:13 -1048.239077 34.6026 BFGS: 473 13:02:14 -1049.238953 35.0404 BFGS: 474 13:02:14 -1050.240762 35.4860 BFGS: 475 13:02:15 -1051.242082 35.9245 BFGS: 476 13:02:16 -1052.245390 36.3694 BFGS: 477 13:02:16 -1053.248529 36.8086 BFGS: 478 13:02:16 -1054.253619 37.2533 BFGS: 479 13:02:16 -1055.259127 37.6945 BFGS: 480 13:02:17 -1056.265885 38.1392 BFGS: 481 13:02:17 -1057.273326 38.5806 BFGS: 482 13:02:18 -1058.281395 39.0234 BFGS: 483 13:02:19 -1059.290653 39.4663 BFGS: 484 13:02:20 -1060.301096 39.9104 BFGS: 485 13:02:20 -1061.312407 40.3542 BFGS: 486 13:02:21 -1062.324925 40.7995 BFGS: 487 13:02:22 -1063.338583 41.2444 BFGS: 488 13:02:23 -1064.352637 41.6932 BFGS: 489 13:02:24 -1065.368491 42.1404 BFGS: 490 13:02:24 -1066.385850 42.5918 BFGS: 491 13:02:25 -1067.403765 43.0375 BFGS: 492 13:02:25 -1068.422565 43.4896 BFGS: 493 13:02:26 -1069.441930 43.9365 BFGS: 494 13:02:27 -1070.463819 44.3930 BFGS: 495 13:02:28 -1071.485132 44.8413 BFGS: 496 13:02:28 -1072.509661 45.3021 BFGS: 497 13:02:29 -1073.533103 45.7515 BFGS: 498 13:02:29 -1074.560116 46.2170 BFGS: 499 13:02:29 -1075.585312 46.6672 BFGS: 500 13:02:30 -1076.615725 47.1399 BFGS: 501 13:02:31 -1077.642112 47.5893 BFGS: 502 13:02:31 -1078.676130 48.0700 BFGS: 503 13:02:31 -1079.704007 48.5189 BFGS: 504 13:02:31 -1080.741537 49.0091 BFGS: 505 13:02:31 -1081.771067 49.4574 BFGS: 506 13:02:31 -1082.812945 49.9599 BFGS: 507 13:02:31 -1083.845812 50.4106 BFGS: 508 13:02:32 -1084.891641 50.9179 BFGS: 509 13:02:32 -1085.927595 51.3737 BFGS: 510 13:02:32 -1086.977889 51.8852 BFGS: 511 13:02:32 -1088.018047 52.3482 BFGS: 512 13:02:32 -1089.072719 52.8607 BFGS: 513 13:02:32 -1090.119367 53.3332 BFGS: 514 13:02:32 -1091.179684 53.8477 BFGS: 515 13:02:32 -1092.234100 54.3332 BFGS: 516 13:02:32 -1093.300746 54.8482 BFGS: 517 13:02:32 -1094.364439 55.3445 BFGS: 518 13:02:32 -1095.440399 55.8594 BFGS: 519 13:02:33 -1096.514897 56.3653 BFGS: 520 13:02:33 -1097.604411 56.8848 BFGS: 521 13:02:33 -1098.692316 57.3972 BFGS: 522 13:02:33 -1099.798077 57.9216 BFGS: 523 13:02:33 -1100.902920 58.4408 BFGS: 524 13:02:34 -1102.027579 58.9668 BFGS: 525 13:02:34 -1103.151567 59.4890 BFGS: 526 13:02:34 -1104.300955 60.0126 BFGS: 527 13:02:35 -1105.445163 60.5411 BFGS: 528 13:02:35 -1106.623821 61.0570 BFGS: 529 13:02:36 -1107.793927 61.5882 BFGS: 530 13:02:37 -1109.010232 62.0894 BFGS: 531 13:02:38 -1110.209076 62.6211 BFGS: 532 13:02:39 -1111.469148 63.0989 BFGS: 533 13:02:40 -1112.702850 63.6252 BFGS: 534 13:02:40 -1114.008394 64.0710 BFGS: 535 13:02:41 -1115.284827 64.5775 BFGS: 536 13:02:41 -1116.635709 64.9934 BFGS: 537 13:02:42 -1117.971643 65.4568 BFGS: 538 13:02:42 -1119.376949 65.8238 BFGS: 539 13:02:43 -1120.781664 66.2228 BFGS: 540 13:02:43 -1122.248655 66.5126 BFGS: 541 13:02:44 -1123.723153 66.8270 BFGS: 542 13:02:45 -1125.259462 67.0024 BFGS: 543 13:02:46 -1126.809847 67.1866 BFGS: 544 13:02:46 -1128.426319 67.1895 BFGS: 545 13:02:46 -1130.075338 67.1750 BFGS: 546 13:02:46 -1131.805824 66.9096 BFGS: 547 13:02:47 -1133.605603 66.6041 BFGS: 548 13:02:47 -1135.549152 65.9259 BFGS: 549 13:02:48 -1137.660224 65.1512 BFGS: 550 13:02:48 -1140.088880 63.7958 BFGS: 551 13:02:49 -1142.923128 62.2020 BFGS: 552 13:02:49 -1146.503680 59.6047 BFGS: 553 13:02:50 -1151.232982 56.1603 BFGS: 554 13:02:51 -1155.905741 52.3481 BFGS: 555 13:02:51 -1160.562905 48.8508 BFGS: 556 13:02:52 -1165.409703 45.2360 BFGS: 557 13:02:53 -1170.626859 41.5248 BFGS: 558 13:02:53 -1176.319026 37.4208 BFGS: 559 13:02:54 -1182.619764 32.7657 BFGS: 560 13:02:55 -1189.439828 27.3859 BFGS: 561 13:02:55 -1194.773161 22.9664 BFGS: 562 13:02:55 -1199.180735 19.6805 BFGS: 563 13:02:55 -1202.966876 19.0048 BFGS: 564 13:02:55 -1206.307433 18.3931 BFGS: 565 13:02:55 -1209.331309 17.8247 BFGS: 566 13:02:56 -1212.110839 17.2854 BFGS: 567 13:02:57 -1214.692587 16.7671 BFGS: 568 13:02:58 -1217.106938 16.2652 BFGS: 569 13:02:58 -1219.371377 15.7687 BFGS: 570 13:02:59 -1221.494293 15.2820 BFGS: 571 13:03:00 -1223.488462 14.7972 BFGS: 572 13:03:01 -1225.368041 14.3134 BFGS: 573 13:03:01 -1227.127711 13.8184 BFGS: 574 13:03:02 -1228.771309 13.3152 BFGS: 575 13:03:03 -1230.290888 12.7989 BFGS: 576 13:03:03 -1231.680211 12.2658 BFGS: 577 13:03:04 -1232.934525 11.7107 BFGS: 578 13:03:04 -1234.046082 11.1291 BFGS: 579 13:03:05 -1235.001487 10.5071 BFGS: 580 13:03:05 -1235.784709 9.8376 BFGS: 581 13:03:06 -1236.384552 9.0860 BFGS: 582 13:03:06 -1236.750513 8.3527 BFGS: 583 13:03:06 -1236.982117 8.2700 BFGS: 584 13:03:07 -1237.555615 7.5318 BFGS: 585 13:03:08 -1237.912020 7.3672 BFGS: 586 13:03:08 -1238.156360 7.4535 BFGS: 587 13:03:08 -1238.307836 7.6459 BFGS: 588 13:03:09 -1238.361122 7.6374 BFGS: 589 13:03:09 -1238.419925 7.5050 BFGS: 590 13:03:10 -1238.439761 7.2707 BFGS: 591 13:03:10 -1238.461484 6.7796 BFGS: 592 13:03:11 -1238.464669 6.6709 BFGS: 593 13:03:11 -1238.466346 6.6434 BFGS: 594 13:03:12 -1238.467568 6.6547 BFGS: 595 13:03:13 -1238.468883 6.7170 BFGS: 596 13:03:13 -1238.469716 6.7891 BFGS: 597 13:03:14 -1238.470166 6.8422 BFGS: 598 13:03:14 -1238.470397 6.8703 BFGS: 599 13:03:15 -1238.470558 6.8896 BFGS: 600 13:03:15 -1238.470717 6.9027 BFGS: 601 13:03:16 -1238.470959 6.9149 BFGS: 602 13:03:17 -1238.471170 6.9175 BFGS: 603 13:03:18 -1238.471288 6.9122 BFGS: 604 13:03:18 -1238.471336 6.9072 BFGS: 605 13:03:19 -1238.471362 6.9044 BFGS: 606 13:03:19 -1238.471376 6.9041 BFGS: 607 13:03:20 -1238.471385 6.9054 BFGS: 608 13:03:20 -1238.471389 6.9074 BFGS: 609 13:03:20 -1238.471391 6.9093 BFGS: 610 13:03:21 -1238.471392 6.9105 BFGS: 611 13:03:21 -1238.471392 6.9115 BFGS: 612 13:03:22 -1238.471392 6.9118 BFGS: 613 13:03:22 -1238.471392 6.9124 BFGS: 614 13:03:23 -1238.471393 6.9127 BFGS: 615 13:03:23 -1238.471393 6.9136 BFGS: 616 13:03:23 -1238.471395 6.9148 BFGS: 617 13:03:24 -1238.471400 6.9169 BFGS: 618 13:03:24 -1238.471413 6.9203 BFGS: 619 13:03:25 -1238.471447 6.9257 BFGS: 620 13:03:25 -1238.471536 6.9345 BFGS: 621 13:03:26 -1238.471770 6.9487 BFGS: 622 13:03:26 -1238.472381 6.9718 BFGS: 623 13:03:27 -1238.473982 7.0093 BFGS: 624 13:03:27 -1238.478177 7.0701 BFGS: 625 13:03:28 -1238.489169 7.1692 BFGS: 626 13:03:28 -1238.518130 7.3327 BFGS: 627 13:03:29 -1238.593971 7.5955 BFGS: 628 13:03:29 -1238.787005 8.0212 BFGS: 629 13:03:30 -1239.309400 8.7289 BFGS: 630 13:03:30 -1240.211415 9.3689 BFGS: 631 13:03:30 -1241.512122 9.7957 BFGS: 632 13:03:31 -1243.233303 9.9525 BFGS: 633 13:03:32 -1245.352407 9.7581 BFGS: 634 13:03:32 -1247.850053 9.0966 BFGS: 635 13:03:32 -1250.692613 7.7032 BFGS: 636 13:03:33 -1253.423035 5.3947 BFGS: 637 13:03:33 -1255.584959 2.4086 BFGS: 638 13:03:33 -1256.227911 1.5657 BFGS: 639 13:03:34 -1256.363493 0.4534 BFGS: 640 13:03:34 -1256.372245 0.1428 BFGS: 641 13:03:35 -1256.373341 0.0388 BFGS: 642 13:03:35 -1256.373406 0.0032 BFGS: 643 13:03:35 -1256.373407 0.0011 BFGS: 644 13:03:36 -1256.373407 0.0002 BFGS: 645 13:03:37 -1256.373407 0.0000 BFGS: 646 13:03:37 -1256.373407 0.0000 BFGS: 647 13:03:37 -1256.373407 0.0000 BFGS: 648 13:03:38 -1256.373407 0.0000 BFGS: 649 13:03:39 -1256.373407 0.0000 BFGS: 650 13:03:39 -1256.373407 0.0000 BFGS: 651 13:03:40 -1256.373407 0.0000 Minimization converged after 651 steps. Maximum force component: 5.600402752659081e-09 eV/Angstrom Maximum stress component: 2.9543566212357665e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.95163136e-01 4.16339408e-31 0.00000000e+00] [4.04836864e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 4.04836864e-01 6.63586488e-32] [1.00000000e+00 5.95163136e-01 0.00000000e+00] [9.51631357e-02 5.00000000e-01 5.00000000e-01] [9.04836864e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.04836864e-01 5.00000000e-01] [5.00000000e-01 9.51631357e-02 5.00000000e-01] [1.03237858e-01 1.03237858e-01 3.08270654e-12] [8.96762142e-01 8.96762142e-01 3.08265062e-12] [1.03237858e-01 8.96762142e-01 1.00000000e+00] [8.96762142e-01 1.03237858e-01 1.00000000e+00] [6.03237858e-01 6.03237858e-01 5.00000000e-01] [3.96762142e-01 3.96762142e-01 5.00000000e-01] [6.03237858e-01 3.96762142e-01 5.00000000e-01] [3.96762142e-01 6.03237858e-01 5.00000000e-01] [3.02437164e-01 8.34138148e-01 1.00000000e+00] [6.97562836e-01 1.65861852e-01 1.00000000e+00] [8.34138148e-01 6.97562836e-01 2.95850590e-12] [1.65861852e-01 3.02437164e-01 2.95851398e-12] [6.97562836e-01 8.34138148e-01 2.95854468e-12] [3.02437164e-01 1.65861852e-01 2.95849999e-12] [1.65861852e-01 6.97562836e-01 1.00000000e+00] [8.34138148e-01 3.02437164e-01 1.00000000e+00] [8.02437164e-01 3.34138148e-01 5.00000000e-01] [1.97562836e-01 6.65861852e-01 5.00000000e-01] [3.34138148e-01 1.97562836e-01 5.00000000e-01] [6.65861852e-01 8.02437164e-01 5.00000000e-01] [1.97562836e-01 3.34138148e-01 5.00000000e-01] [8.02437164e-01 6.65861852e-01 5.00000000e-01] [6.65861852e-01 1.97562836e-01 5.00000000e-01] [3.34138148e-01 8.02437164e-01 5.00000000e-01] [2.45952079e-01 1.00000000e+00 7.17625512e-01] [7.54047921e-01 1.37067885e-13 7.17625512e-01] [1.00000000e+00 7.54047921e-01 2.82374488e-01] [1.37095860e-13 2.45952079e-01 2.82374488e-01] [7.54047921e-01 1.00000000e+00 2.82374488e-01] [2.45952079e-01 1.37090813e-13 2.82374488e-01] [1.37066383e-13 7.54047921e-01 7.17625512e-01] [1.00000000e+00 2.45952079e-01 7.17625512e-01] [7.45952079e-01 5.00000000e-01 2.17625512e-01] [2.54047921e-01 5.00000000e-01 2.17625512e-01] [5.00000000e-01 2.54047921e-01 7.82374488e-01] [5.00000000e-01 7.45952079e-01 7.82374488e-01] [2.54047921e-01 5.00000000e-01 7.82374488e-01] [7.45952079e-01 5.00000000e-01 7.82374488e-01] [5.00000000e-01 2.54047921e-01 2.17625512e-01] [5.00000000e-01 7.45952079e-01 2.17625512e-01]] cellpar = Cell([[6.335292931822983, -2.621983994691235e-34, -3.9219493937001465e-36], [-4.7282471380176444e-35, 6.335292931823047, -3.0006491823298386e-17], [4.184079769030016e-35, -2.4863185072260727e-17, 4.759779117874266]]) forces = [[ 5.60040275e-09 -2.31783542e-43 -3.46700562e-45] [-5.60040275e-09 1.79915937e-28 2.61485148e-45] [-8.99579685e-29 -5.60040275e-09 2.65257568e-26] [ 2.09901927e-28 5.60040275e-09 -2.65257568e-26] [ 5.60040275e-09 -2.31783542e-43 -3.46700562e-45] [-5.60040275e-09 1.59925277e-28 2.70953527e-45] [-7.99626387e-29 -5.60040275e-09 2.65257568e-26] [ 1.99906597e-28 5.60040275e-09 -2.65257568e-26] [-4.06392821e-09 -4.06392821e-09 -4.20045515e-09] [ 4.06392821e-09 4.06392821e-09 -4.20045515e-09] [-4.06392821e-09 4.06392821e-09 4.20045515e-09] [ 4.06392821e-09 -4.06392821e-09 4.20045515e-09] [-4.06392821e-09 -4.06392821e-09 -4.20045515e-09] [ 4.06392821e-09 4.06392821e-09 -4.20045515e-09] [-4.06392821e-09 4.06392821e-09 4.20045515e-09] [ 4.06392821e-09 -4.06392821e-09 4.20045515e-09] [-2.66335824e-09 -2.33952858e-10 3.27321878e-09] [ 2.66335824e-09 2.33952858e-10 3.27321878e-09] [-2.33952858e-10 2.66335824e-09 -3.27321878e-09] [ 2.33952858e-10 -2.66335824e-09 -3.27321878e-09] [ 2.66335824e-09 -2.33952858e-10 -3.27321878e-09] [-2.66335824e-09 2.33952858e-10 -3.27321878e-09] [ 2.33952858e-10 2.66335824e-09 3.27321878e-09] [-2.33952858e-10 -2.66335824e-09 3.27321878e-09] [-2.66335824e-09 -2.33952858e-10 3.27321878e-09] [ 2.66335824e-09 2.33952858e-10 3.27321878e-09] [-2.33952858e-10 2.66335824e-09 -3.27321878e-09] [ 2.33952858e-10 -2.66335824e-09 -3.27321878e-09] [ 2.66335824e-09 -2.33952858e-10 -3.27321878e-09] [-2.66335824e-09 2.33952858e-10 -3.27321878e-09] [ 2.33952858e-10 2.66335824e-09 3.27321878e-09] [-2.33952858e-10 -2.66335824e-09 3.27321878e-09] [ 7.07931643e-10 9.35032953e-10 -2.64564781e-09] [-7.07931643e-10 -9.35032953e-10 -2.64564781e-09] [ 9.35032953e-10 -7.07931643e-10 2.64564781e-09] [-9.35032953e-10 7.07931643e-10 2.64564781e-09] [-7.07931643e-10 9.35032953e-10 2.64564781e-09] [ 7.07931643e-10 -9.35032953e-10 2.64564781e-09] [-9.35032953e-10 -7.07931643e-10 -2.64564781e-09] [ 9.35032953e-10 7.07931643e-10 -2.64564781e-09] [ 7.07931643e-10 9.35032953e-10 -2.64564781e-09] [-7.07931643e-10 -9.35032953e-10 -2.64564781e-09] [ 9.35032953e-10 -7.07931643e-10 2.64564781e-09] [-9.35032953e-10 7.07931643e-10 2.64564781e-09] [-7.07931643e-10 9.35032953e-10 2.64564781e-09] [ 7.07931643e-10 -9.35032953e-10 2.64564781e-09] [-9.35032953e-10 -7.07931643e-10 -2.64564781e-09] [ 9.35032953e-10 7.07931643e-10 -2.64564781e-09]] stress = [ 1.87959217e-10 1.87959217e-10 -2.95435662e-10 1.08084450e-26 4.08758653e-34 -1.13453317e-50] energy per atom = -26.17444598756195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI48_121_fij_j, while relaxed is A2B_tI48_139_hil_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.