element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A2BC4_hP42_173_2c_a2b_4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8322', '0.92905505', '0.22543399', '0.237367', '0.80470281', '0.027832008', '0.34302316', '0.54422361', '0.68146777', '0.020327607', '0.43685783', '0.73538731', '0.12007287', '0.24140582', '0.90173736', '0.44771302', '0.51906445', '0.88648135', '0.11225179', '0.53503528', '0.2091736', '0.4175276', '0.41034086'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.34302316 0.31519115 0.54422361] [0.02032761 0.33885984 0.43685783] [0. 0. 0.22543399] [0.33333333 0.66666667 0.737367 ] [0.33333333 0.66666667 0.30470281] [0.12007287 0.38468556 0.24140582] [0.44771302 0.54597566 0.51906445] [0.11225179 0.22577044 0.53503528] [0.4175276 0.208354 0.41034086]] spacegroup = 173 cell = [[8.8322, 0, 0], [-4.4161, 7.6489095713049, 0], [0, 0, 8.2056]] ========================================= Step Time Energy fmax BFGS: 0 13:00:03 -275.529443 13.5665 BFGS: 1 13:00:03 -286.195560 9.6404 BFGS: 2 13:00:03 -292.145406 6.5972 BFGS: 3 13:00:03 -296.072271 5.5923 BFGS: 4 13:00:03 -298.617154 4.6994 BFGS: 5 13:00:03 -300.543327 4.1045 BFGS: 6 13:00:03 -302.158263 3.4450 BFGS: 7 13:00:03 -303.642019 3.2392 BFGS: 8 13:00:03 -305.108041 3.6520 BFGS: 9 13:00:03 -306.606432 4.0223 BFGS: 10 13:00:03 -308.183456 4.4148 BFGS: 11 13:00:03 -309.654792 4.7354 BFGS: 12 13:00:03 -311.009821 5.0398 BFGS: 13 13:00:04 -312.291172 5.3129 BFGS: 14 13:00:04 -313.552030 5.5708 BFGS: 15 13:00:04 -314.820606 5.8284 BFGS: 16 13:00:04 -316.108619 6.5516 BFGS: 17 13:00:04 -317.412360 7.7637 BFGS: 18 13:00:04 -318.781093 8.9076 BFGS: 19 13:00:04 -320.286601 9.8623 BFGS: 20 13:00:04 -322.032590 10.5458 BFGS: 21 13:00:04 -324.196254 10.8670 BFGS: 22 13:00:04 -327.033642 10.6691 BFGS: 23 13:00:05 -330.366683 9.9564 BFGS: 24 13:00:05 -334.316397 8.8866 BFGS: 25 13:00:05 -338.731633 8.8983 BFGS: 26 13:00:05 -342.714608 8.6910 BFGS: 27 13:00:06 -344.885704 10.3052 BFGS: 28 13:00:06 -346.447347 11.4260 BFGS: 29 13:00:06 -347.794929 10.7064 BFGS: 30 13:00:07 -349.077958 11.1914 BFGS: 31 13:00:07 -350.355153 10.8280 BFGS: 32 13:00:07 -351.638791 10.9893 BFGS: 33 13:00:07 -352.932711 10.9656 BFGS: 34 13:00:07 -354.221612 10.8805 BFGS: 35 13:00:07 -355.476974 10.8016 BFGS: 36 13:00:08 -356.684713 10.7820 BFGS: 37 13:00:08 -357.825503 10.6621 BFGS: 38 13:00:08 -358.890577 11.0137 BFGS: 39 13:00:08 -359.900221 11.3746 BFGS: 40 13:00:08 -360.883558 11.5997 BFGS: 41 13:00:08 -361.859534 11.7297 BFGS: 42 13:00:08 -362.834511 11.7862 BFGS: 43 13:00:08 -363.811074 11.8141 BFGS: 44 13:00:08 -364.787563 11.8161 BFGS: 45 13:00:08 -365.765789 11.8134 BFGS: 46 13:00:08 -366.744018 11.8052 BFGS: 47 13:00:09 -367.722344 11.8009 BFGS: 48 13:00:09 -368.699416 11.7989 BFGS: 49 13:00:09 -369.676221 11.7956 BFGS: 50 13:00:09 -370.652052 11.7973 BFGS: 51 13:00:09 -371.626899 11.8015 BFGS: 52 13:00:09 -372.600047 11.8031 BFGS: 53 13:00:09 -373.574784 11.7971 BFGS: 54 13:00:09 -374.550408 11.7869 BFGS: 55 13:00:09 -375.528021 11.7698 BFGS: 56 13:00:09 -376.508127 11.7465 BFGS: 57 13:00:09 -377.491439 11.7150 BFGS: 58 13:00:10 -378.478419 11.6762 BFGS: 59 13:00:10 -379.469839 11.6283 BFGS: 60 13:00:10 -380.466973 11.5681 BFGS: 61 13:00:10 -381.471904 11.4911 BFGS: 62 13:00:10 -382.484904 11.3979 BFGS: 63 13:00:10 -383.510018 11.2802 BFGS: 64 13:00:10 -384.551149 11.1307 BFGS: 65 13:00:11 -385.614573 10.9382 BFGS: 66 13:00:11 -386.710024 10.6826 BFGS: 67 13:00:11 -387.850377 10.3348 BFGS: 68 13:00:11 -389.066245 9.8046 BFGS: 69 13:00:11 -390.405355 8.9119 BFGS: 70 13:00:11 -391.880461 7.3590 BFGS: 71 13:00:12 -393.284898 6.1454 BFGS: 72 13:00:12 -394.835932 5.1194 BFGS: 73 13:00:12 -396.426777 5.2488 BFGS: 74 13:00:12 -397.952858 5.3688 BFGS: 75 13:00:12 -399.408265 5.4907 BFGS: 76 13:00:12 -400.729484 5.5685 BFGS: 77 13:00:12 -401.957465 5.6310 BFGS: 78 13:00:12 -403.080923 5.6637 BFGS: 79 13:00:12 -404.125540 5.6841 BFGS: 80 13:00:12 -405.089880 5.6922 BFGS: 81 13:00:12 -405.990043 5.6935 BFGS: 82 13:00:12 -406.836560 5.6870 BFGS: 83 13:00:12 -407.649566 5.6832 BFGS: 84 13:00:13 -408.444984 5.6838 BFGS: 85 13:00:13 -409.238015 5.6889 BFGS: 86 13:00:13 -410.037405 5.7012 BFGS: 87 13:00:13 -410.868942 5.7234 BFGS: 88 13:00:13 -411.748486 5.7519 BFGS: 89 13:00:13 -412.689851 5.7835 BFGS: 90 13:00:13 -413.683812 5.8116 BFGS: 91 13:00:13 -414.724240 5.8409 BFGS: 92 13:00:13 -415.793518 5.8658 BFGS: 93 13:00:13 -416.885042 5.8925 BFGS: 94 13:00:13 -417.986717 5.9103 BFGS: 95 13:00:13 -419.097243 5.9297 BFGS: 96 13:00:13 -420.211333 5.9454 BFGS: 97 13:00:13 -421.332788 5.9674 BFGS: 98 13:00:13 -422.458131 5.9759 BFGS: 99 13:00:13 -423.590235 5.9858 BFGS: 100 13:00:13 -424.730987 5.9885 BFGS: 101 13:00:13 -425.884086 5.9901 BFGS: 102 13:00:13 -427.051835 5.9827 BFGS: 103 13:00:14 -428.238996 5.9721 BFGS: 104 13:00:14 -429.444593 5.9483 BFGS: 105 13:00:14 -430.661299 5.9107 BFGS: 106 13:00:14 -431.853748 5.8786 BFGS: 107 13:00:14 -433.020551 5.8260 BFGS: 108 13:00:14 -434.119494 5.7363 BFGS: 109 13:00:14 -435.162187 5.6917 BFGS: 110 13:00:14 -436.169848 6.1110 BFGS: 111 13:00:14 -437.165101 6.5726 BFGS: 112 13:00:14 -438.164216 7.0764 BFGS: 113 13:00:14 -439.180615 7.5934 BFGS: 114 13:00:14 -440.219698 8.1019 BFGS: 115 13:00:14 -441.286490 8.5647 BFGS: 116 13:00:14 -442.379607 8.9605 BFGS: 117 13:00:14 -443.494825 9.2728 BFGS: 118 13:00:14 -444.626280 9.5072 BFGS: 119 13:00:14 -445.768740 9.6753 BFGS: 120 13:00:14 -446.917838 9.7902 BFGS: 121 13:00:14 -448.070742 9.8682 BFGS: 122 13:00:14 -449.224814 9.9201 BFGS: 123 13:00:14 -450.378543 9.9590 BFGS: 124 13:00:14 -451.529536 9.9818 BFGS: 125 13:00:15 -452.677187 9.9965 BFGS: 126 13:00:15 -453.820970 10.0077 BFGS: 127 13:00:15 -454.961065 10.0161 BFGS: 128 13:00:15 -456.096926 10.0259 BFGS: 129 13:00:15 -457.229360 10.0357 BFGS: 130 13:00:15 -458.358324 10.0476 BFGS: 131 13:00:15 -459.484354 10.0646 BFGS: 132 13:00:15 -460.607957 10.0877 BFGS: 133 13:00:15 -461.729078 10.1161 BFGS: 134 13:00:15 -462.848087 10.1552 BFGS: 135 13:00:15 -463.965927 10.1999 BFGS: 136 13:00:15 -465.082495 10.2594 BFGS: 137 13:00:15 -466.198884 10.3254 BFGS: 138 13:00:15 -467.315085 10.4117 BFGS: 139 13:00:15 -468.432085 10.5051 BFGS: 140 13:00:16 -469.550037 10.6248 BFGS: 141 13:00:16 -470.670672 10.9290 BFGS: 142 13:00:16 -471.793081 11.3639 BFGS: 143 13:00:16 -472.919820 11.8051 BFGS: 144 13:00:16 -474.048764 12.2562 BFGS: 145 13:00:16 -475.184097 12.7032 BFGS: 146 13:00:16 -476.322151 13.1513 BFGS: 147 13:00:16 -477.469171 13.5762 BFGS: 148 13:00:16 -478.617680 13.9828 BFGS: 149 13:00:16 -479.776647 14.3355 BFGS: 150 13:00:16 -480.932795 14.6373 BFGS: 151 13:00:16 -482.095732 14.8485 BFGS: 152 13:00:16 -483.242168 14.9789 BFGS: 153 13:00:16 -484.384164 15.0126 BFGS: 154 13:00:16 -485.498377 14.9855 BFGS: 155 13:00:16 -486.605849 14.9320 BFGS: 156 13:00:17 -487.694923 14.8796 BFGS: 157 13:00:17 -488.794962 14.8589 BFGS: 158 13:00:17 -489.897259 14.8603 BFGS: 159 13:00:17 -491.018392 14.8821 BFGS: 160 13:00:17 -492.146701 14.8955 BFGS: 161 13:00:17 -493.280942 14.8936 BFGS: 162 13:00:17 -494.414490 14.8560 BFGS: 163 13:00:17 -495.542073 14.7729 BFGS: 164 13:00:17 -496.660171 14.6349 BFGS: 165 13:00:17 -497.766506 14.4265 BFGS: 166 13:00:17 -498.856668 14.1347 BFGS: 167 13:00:17 -499.925224 13.7444 BFGS: 168 13:00:17 -500.966168 13.2620 BFGS: 169 13:00:17 -501.973722 13.2922 BFGS: 170 13:00:17 -502.946067 13.2732 BFGS: 171 13:00:17 -503.888787 13.2259 BFGS: 172 13:00:17 -504.816352 13.0966 BFGS: 173 13:00:18 -505.745063 13.0122 BFGS: 174 13:00:18 -506.691322 13.3808 BFGS: 175 13:00:18 -507.663278 13.6510 BFGS: 176 13:00:18 -508.669103 14.0977 BFGS: 177 13:00:18 -509.700515 14.2451 BFGS: 178 13:00:18 -510.772094 14.6597 BFGS: 179 13:00:18 -511.870575 14.7701 BFGS: 180 13:00:18 -513.014198 14.9710 BFGS: 181 13:00:18 -514.195622 14.9851 BFGS: 182 13:00:18 -515.421868 14.9227 BFGS: 183 13:00:18 -516.683715 14.7009 BFGS: 184 13:00:18 -517.986154 14.2893 BFGS: 185 13:00:18 -519.294382 13.7064 BFGS: 186 13:00:18 -520.558275 12.9137 BFGS: 187 13:00:18 -521.800328 12.0132 BFGS: 188 13:00:18 -523.008664 10.8717 BFGS: 189 13:00:18 -524.207182 9.7221 BFGS: 190 13:00:19 -525.398692 8.3302 BFGS: 191 13:00:19 -526.596742 7.9014 BFGS: 192 13:00:19 -527.550749 7.4334 BFGS: 193 13:00:19 -528.452059 7.8821 BFGS: 194 13:00:19 -529.463549 8.3424 BFGS: 195 13:00:19 -530.560391 8.9047 BFGS: 196 13:00:19 -531.697812 9.4751 BFGS: 197 13:00:19 -532.866682 9.9578 BFGS: 198 13:00:19 -533.999327 10.3408 BFGS: 199 13:00:19 -535.049101 10.5729 BFGS: 200 13:00:19 -536.022873 10.6833 BFGS: 201 13:00:19 -536.936240 10.6770 BFGS: 202 13:00:19 -537.793122 10.5698 BFGS: 203 13:00:19 -538.600298 10.3556 BFGS: 204 13:00:19 -539.364045 10.0582 BFGS: 205 13:00:19 -540.093639 9.6825 BFGS: 206 13:00:19 -540.801045 9.2472 BFGS: 207 13:00:20 -541.496280 8.7884 BFGS: 208 13:00:20 -542.189954 8.3095 BFGS: 209 13:00:20 -542.888452 7.8602 BFGS: 210 13:00:20 -543.597100 7.4470 BFGS: 211 13:00:20 -544.316068 7.1149 BFGS: 212 13:00:20 -545.046895 6.8619 BFGS: 213 13:00:20 -545.785738 6.7926 BFGS: 214 13:00:20 -546.528645 7.7778 BFGS: 215 13:00:20 -547.262610 8.7097 BFGS: 216 13:00:20 -547.977535 9.5666 BFGS: 217 13:00:20 -548.654940 10.3295 BFGS: 218 13:00:20 -549.291952 10.9161 BFGS: 219 13:00:20 -549.958891 11.1603 BFGS: 220 13:00:20 -550.901613 10.4755 BFGS: 221 13:00:20 -552.667286 10.0194 BFGS: 222 13:00:20 -553.779369 9.0196 BFGS: 223 13:00:21 -555.382511 8.3039 BFGS: 224 13:00:21 -556.968231 7.8317 BFGS: 225 13:00:21 -558.729735 7.9821 BFGS: 226 13:00:21 -560.410146 7.9775 BFGS: 227 13:00:21 -562.185522 7.9549 BFGS: 228 13:00:21 -563.788348 7.6071 BFGS: 229 13:00:21 -565.379208 7.3732 BFGS: 230 13:00:21 -566.704527 6.5460 BFGS: 231 13:00:21 -567.922106 6.2186 BFGS: 232 13:00:21 -569.086904 5.7933 BFGS: 233 13:00:21 -570.147621 6.7379 BFGS: 234 13:00:21 -571.187908 7.3894 BFGS: 235 13:00:21 -572.215171 8.0154 BFGS: 236 13:00:21 -573.240049 8.4883 BFGS: 237 13:00:21 -574.258789 8.9362 BFGS: 238 13:00:22 -575.260285 9.2847 BFGS: 239 13:00:22 -576.259220 9.5025 BFGS: 240 13:00:22 -577.378023 9.0325 BFGS: 241 13:00:22 -578.009363 8.4124 BFGS: 242 13:00:22 -578.631984 7.7955 BFGS: 243 13:00:22 -579.202302 7.3408 BFGS: 244 13:00:22 -579.737276 6.7890 BFGS: 245 13:00:22 -580.226846 6.3774 BFGS: 246 13:00:22 -580.665167 5.8827 BFGS: 247 13:00:22 -581.060702 5.5052 BFGS: 248 13:00:22 -581.401643 5.0727 BFGS: 249 13:00:23 -581.705800 4.7163 BFGS: 250 13:00:23 -581.966621 4.3708 BFGS: 251 13:00:23 -582.198484 4.0564 BFGS: 252 13:00:23 -582.403496 3.9246 BFGS: 253 13:00:23 -582.591861 3.9663 BFGS: 254 13:00:23 -582.767567 4.0078 BFGS: 255 13:00:23 -582.936040 4.0552 BFGS: 256 13:00:23 -583.098261 4.0943 BFGS: 257 13:00:23 -583.258306 4.1264 BFGS: 258 13:00:23 -583.416850 4.1465 BFGS: 259 13:00:23 -583.574974 4.1495 BFGS: 260 13:00:24 -583.733478 4.1384 BFGS: 261 13:00:24 -583.893314 4.1119 BFGS: 262 13:00:24 -584.054772 4.0702 BFGS: 263 13:00:24 -584.218884 4.0154 BFGS: 264 13:00:24 -584.385842 3.9445 BFGS: 265 13:00:24 -584.557175 3.8618 BFGS: 266 13:00:24 -584.733746 3.7685 BFGS: 267 13:00:24 -584.917493 3.6661 BFGS: 268 13:00:24 -585.110138 3.6373 BFGS: 269 13:00:25 -585.314100 3.7860 BFGS: 270 13:00:25 -585.531027 3.9335 BFGS: 271 13:00:25 -585.762543 4.0787 BFGS: 272 13:00:25 -586.010621 4.2207 BFGS: 273 13:00:25 -586.275072 4.3486 BFGS: 274 13:00:25 -586.557037 4.4661 BFGS: 275 13:00:25 -586.853720 4.5664 BFGS: 276 13:00:25 -587.165058 4.6505 BFGS: 277 13:00:26 -587.486397 4.7171 BFGS: 278 13:00:26 -587.816770 4.7627 BFGS: 279 13:00:26 -588.154329 4.7870 BFGS: 280 13:00:26 -588.492834 4.7943 BFGS: 281 13:00:26 -588.837762 4.7760 BFGS: 282 13:00:26 -589.186750 4.7348 BFGS: 283 13:00:26 -589.542185 4.6641 BFGS: 284 13:00:26 -589.905117 4.5613 BFGS: 285 13:00:27 -590.275179 4.4223 BFGS: 286 13:00:27 -590.652796 4.2462 BFGS: 287 13:00:27 -591.031966 4.4656 BFGS: 288 13:00:27 -591.407321 4.6671 BFGS: 289 13:00:27 -591.762718 4.8151 BFGS: 290 13:00:27 -592.095443 4.8777 BFGS: 291 13:00:27 -592.393266 5.2551 BFGS: 292 13:00:28 -592.678650 5.6965 BFGS: 293 13:00:28 -592.937314 5.9220 BFGS: 294 13:00:28 -593.202037 6.2846 BFGS: 295 13:00:28 -593.458282 6.4412 BFGS: 296 13:00:28 -593.725874 6.6717 BFGS: 297 13:00:28 -594.001782 6.7796 BFGS: 298 13:00:28 -594.294310 6.9002 BFGS: 299 13:00:29 -594.604505 6.9275 BFGS: 300 13:00:29 -594.935535 6.9414 BFGS: 301 13:00:29 -595.291624 6.8494 BFGS: 302 13:00:29 -595.671298 6.7477 BFGS: 303 13:00:29 -596.078245 6.4903 BFGS: 304 13:00:29 -596.504571 6.2906 BFGS: 305 13:00:29 -596.948414 5.8459 BFGS: 306 13:00:29 -597.389810 5.6291 BFGS: 307 13:00:30 -597.830476 5.0429 BFGS: 308 13:00:30 -598.248696 4.8451 BFGS: 309 13:00:30 -598.638813 4.3533 BFGS: 310 13:00:30 -599.001511 4.1407 BFGS: 311 13:00:30 -599.330457 4.1937 BFGS: 312 13:00:30 -599.634608 4.2869 BFGS: 313 13:00:30 -599.910011 4.3771 BFGS: 314 13:00:30 -600.170362 4.4714 BFGS: 315 13:00:31 -600.411830 4.5723 BFGS: 316 13:00:31 -600.644923 4.6672 BFGS: 317 13:00:31 -600.870769 4.7765 BFGS: 318 13:00:31 -601.093678 4.8927 BFGS: 319 13:00:31 -601.325933 5.0122 BFGS: 320 13:00:31 -601.587761 5.1392 BFGS: 321 13:00:31 -601.898730 5.2712 BFGS: 322 13:00:32 -602.290921 5.3976 BFGS: 323 13:00:32 -602.787699 5.5206 BFGS: 324 13:00:32 -603.443012 5.6086 BFGS: 325 13:00:32 -604.261362 5.6823 BFGS: 326 13:00:32 -605.317695 5.6739 BFGS: 327 13:00:33 -606.492936 5.6813 BFGS: 328 13:00:33 -607.890154 5.4778 BFGS: 329 13:00:33 -609.136132 5.7058 BFGS: 330 13:00:33 -610.308103 5.8822 BFGS: 331 13:00:33 -611.366323 6.3491 BFGS: 332 13:00:34 -612.310400 6.6346 BFGS: 333 13:00:34 -613.135664 6.7963 BFGS: 334 13:00:34 -613.864461 6.8524 BFGS: 335 13:00:34 -614.512595 6.8352 BFGS: 336 13:00:34 -615.097463 6.7620 BFGS: 337 13:00:34 -615.635094 6.6499 BFGS: 338 13:00:35 -616.138884 6.5164 BFGS: 339 13:00:35 -616.617888 6.3719 BFGS: 340 13:00:35 -617.079447 6.2239 BFGS: 341 13:00:35 -617.528629 6.0779 BFGS: 342 13:00:35 -617.969165 5.9388 BFGS: 343 13:00:35 -618.402986 5.8133 BFGS: 344 13:00:35 -618.828489 5.7058 BFGS: 345 13:00:36 -619.242857 5.6122 BFGS: 346 13:00:36 -619.657773 5.4485 BFGS: 347 13:00:36 -620.061626 5.2208 BFGS: 348 13:00:36 -620.436337 4.9639 BFGS: 349 13:00:36 -620.782960 4.6910 BFGS: 350 13:00:36 -621.102759 4.4227 BFGS: 351 13:00:36 -621.399308 4.1608 BFGS: 352 13:00:36 -621.674880 3.9106 BFGS: 353 13:00:36 -621.931893 3.6695 BFGS: 354 13:00:36 -622.173134 3.4410 BFGS: 355 13:00:36 -622.399513 3.2117 BFGS: 356 13:00:37 -622.613433 2.9906 BFGS: 357 13:00:37 -622.815087 2.7760 BFGS: 358 13:00:37 -623.006056 2.5656 BFGS: 359 13:00:37 -623.186866 2.3613 BFGS: 360 13:00:37 -623.358450 2.1899 BFGS: 361 13:00:37 -623.521166 2.1654 BFGS: 362 13:00:37 -623.675890 2.1396 BFGS: 363 13:00:37 -623.823323 2.1080 BFGS: 364 13:00:37 -623.964298 2.1441 BFGS: 365 13:00:37 -624.099514 2.1796 BFGS: 366 13:00:37 -624.229724 2.2070 BFGS: 367 13:00:38 -624.355610 2.2303 BFGS: 368 13:00:38 -624.477697 2.2470 BFGS: 369 13:00:38 -624.596545 2.2580 BFGS: 370 13:00:38 -624.712606 2.2624 BFGS: 371 13:00:38 -624.826250 2.2617 BFGS: 372 13:00:38 -624.937831 2.2861 BFGS: 373 13:00:39 -625.047587 2.3381 BFGS: 374 13:00:39 -625.155661 2.3876 BFGS: 375 13:00:39 -625.262538 2.4340 BFGS: 376 13:00:39 -625.368142 2.4761 BFGS: 377 13:00:39 -625.472636 2.5161 BFGS: 378 13:00:39 -625.576245 2.5505 BFGS: 379 13:00:40 -625.679008 2.5827 BFGS: 380 13:00:40 -625.780992 2.6109 BFGS: 381 13:00:40 -625.882266 2.6362 BFGS: 382 13:00:40 -625.982864 2.6581 BFGS: 383 13:00:40 -626.083303 2.6772 BFGS: 384 13:00:40 -626.182515 2.6936 BFGS: 385 13:00:41 -626.281489 2.7073 BFGS: 386 13:00:41 -626.380046 2.7180 BFGS: 387 13:00:41 -626.478260 2.7258 BFGS: 388 13:00:41 -626.575944 2.7328 BFGS: 389 13:00:41 -626.673411 2.7619 BFGS: 390 13:00:41 -626.770502 2.8278 BFGS: 391 13:00:42 -626.867220 2.8896 BFGS: 392 13:00:42 -626.963658 2.9524 BFGS: 393 13:00:42 -627.059883 3.0110 BFGS: 394 13:00:42 -627.155981 3.0715 BFGS: 395 13:00:42 -627.251992 3.1291 BFGS: 396 13:00:42 -627.347831 3.1878 BFGS: 397 13:00:42 -627.443480 3.2435 BFGS: 398 13:00:43 -627.538702 3.2996 BFGS: 399 13:00:43 -627.633778 3.3531 BFGS: 400 13:00:43 -627.728640 3.4073 BFGS: 401 13:00:43 -627.823351 3.4588 BFGS: 402 13:00:43 -627.917863 3.5111 BFGS: 403 13:00:43 -628.012361 3.5603 BFGS: 404 13:00:44 -628.106676 3.6103 BFGS: 405 13:00:44 -628.200901 3.6579 BFGS: 406 13:00:44 -628.294818 3.7071 BFGS: 407 13:00:44 -628.388781 3.7527 BFGS: 408 13:00:44 -628.482505 3.8001 BFGS: 409 13:00:44 -628.576365 3.8439 BFGS: 410 13:00:45 -628.670064 3.8894 BFGS: 411 13:00:45 -628.763891 3.9325 BFGS: 412 13:00:45 -628.857498 3.9768 BFGS: 413 13:00:45 -628.951141 4.0181 BFGS: 414 13:00:45 -629.044690 4.0609 BFGS: 415 13:00:46 -629.138394 4.1010 BFGS: 416 13:00:46 -629.232096 4.1421 BFGS: 417 13:00:46 -629.325979 4.1812 BFGS: 418 13:00:46 -629.419957 4.2207 BFGS: 419 13:00:46 -629.514176 4.2588 BFGS: 420 13:00:46 -629.608597 4.2974 BFGS: 421 13:00:46 -629.702968 4.3363 BFGS: 422 13:00:46 -629.797631 4.3728 BFGS: 423 13:00:47 -629.892537 4.4107 BFGS: 424 13:00:47 -629.987781 4.4461 BFGS: 425 13:00:47 -630.083358 4.4820 BFGS: 426 13:00:47 -630.179422 4.5131 BFGS: 427 13:00:47 -630.276019 4.5486 BFGS: 428 13:00:47 -630.373059 4.5816 BFGS: 429 13:00:47 -630.470686 4.6144 BFGS: 430 13:00:47 -630.568954 4.6462 BFGS: 431 13:00:48 -630.668109 4.6774 BFGS: 432 13:00:48 -630.767833 4.7084 BFGS: 433 13:00:48 -630.868426 4.7371 BFGS: 434 13:00:48 -630.969963 4.7670 BFGS: 435 13:00:48 -631.072490 4.7953 BFGS: 436 13:00:48 -631.176054 4.8221 BFGS: 437 13:00:48 -631.281004 4.8482 BFGS: 438 13:00:49 -631.387470 4.8731 BFGS: 439 13:00:49 -631.495752 4.9083 BFGS: 440 13:00:49 -631.606038 4.9632 BFGS: 441 13:00:49 -631.718717 5.0145 BFGS: 442 13:00:49 -631.834056 5.0730 BFGS: 443 13:00:49 -631.952502 5.1179 BFGS: 444 13:00:49 -632.074424 5.1831 BFGS: 445 13:00:50 -632.200580 5.2431 BFGS: 446 13:00:50 -632.331362 5.3121 BFGS: 447 13:00:50 -632.467577 5.3720 BFGS: 448 13:00:50 -632.609129 5.4510 BFGS: 449 13:00:50 -632.757477 5.5132 BFGS: 450 13:00:50 -632.911753 5.5970 BFGS: 451 13:00:50 -633.072918 5.6571 BFGS: 452 13:00:51 -633.238864 5.7443 BFGS: 453 13:00:51 -633.410823 5.8024 BFGS: 454 13:00:51 -633.585120 5.8806 BFGS: 455 13:00:51 -633.762925 5.9345 BFGS: 456 13:00:51 -633.940239 6.0045 BFGS: 457 13:00:51 -634.118126 6.0536 BFGS: 458 13:00:51 -634.293472 6.1125 BFGS: 459 13:00:52 -634.467290 6.1541 BFGS: 460 13:00:52 -634.637755 6.1960 BFGS: 461 13:00:52 -634.806085 6.2310 BFGS: 462 13:00:52 -634.970976 6.2604 BFGS: 463 13:00:52 -635.133613 6.2866 BFGS: 464 13:00:52 -635.293352 6.3047 BFGS: 465 13:00:52 -635.451056 6.3205 BFGS: 466 13:00:53 -635.606477 6.3263 BFGS: 467 13:00:53 -635.760615 6.3304 BFGS: 468 13:00:53 -635.912804 6.3245 BFGS: 469 13:00:53 -636.064636 6.3093 BFGS: 470 13:00:53 -636.215489 6.2827 BFGS: 471 13:00:53 -636.366720 6.2464 BFGS: 472 13:00:53 -636.517234 6.1951 BFGS: 473 13:00:54 -636.668335 6.1272 BFGS: 474 13:00:54 -636.819015 6.0388 BFGS: 475 13:00:54 -636.970118 5.9291 BFGS: 476 13:00:54 -637.119488 5.7980 BFGS: 477 13:00:54 -637.269190 5.6381 BFGS: 478 13:00:54 -637.416432 5.6141 BFGS: 479 13:00:54 -637.566873 5.7688 BFGS: 480 13:00:55 -637.718314 5.8680 BFGS: 481 13:00:55 -637.880411 5.9643 BFGS: 482 13:00:55 -638.054102 5.9939 BFGS: 483 13:00:55 -638.250167 6.4241 BFGS: 484 13:00:55 -638.480131 6.9195 BFGS: 485 13:00:55 -638.741514 7.4390 BFGS: 486 13:00:55 -639.072977 7.8051 BFGS: 487 13:00:55 -639.435717 8.2339 BFGS: 488 13:00:56 -639.910217 8.3012 BFGS: 489 13:00:56 -640.423842 8.3316 BFGS: 490 13:00:56 -641.067729 7.8612 BFGS: 491 13:00:56 -641.697143 7.3446 BFGS: 492 13:00:56 -642.450819 6.1712 BFGS: 493 13:00:56 -643.051758 5.2704 BFGS: 494 13:00:56 -643.619814 4.0286 BFGS: 495 13:00:56 -644.083563 3.2027 BFGS: 496 13:00:57 -644.478462 2.6656 BFGS: 497 13:00:57 -644.775922 2.5697 BFGS: 498 13:00:57 -645.070397 2.5725 BFGS: 499 13:00:57 -645.367929 2.6581 BFGS: 500 13:00:57 -645.650120 2.6661 BFGS: 501 13:00:57 -645.899685 2.5914 BFGS: 502 13:00:57 -646.111366 2.7235 BFGS: 503 13:00:58 -646.293359 2.8308 BFGS: 504 13:00:58 -646.457536 2.9473 BFGS: 505 13:00:58 -646.609406 3.0445 BFGS: 506 13:00:58 -646.753321 3.1540 BFGS: 507 13:00:58 -646.890836 3.2517 BFGS: 508 13:00:58 -647.022897 3.3639 BFGS: 509 13:00:58 -647.150002 3.4686 BFGS: 510 13:00:58 -647.271629 3.5858 BFGS: 511 13:00:59 -647.388627 3.6960 BFGS: 512 13:00:59 -647.500519 3.8166 BFGS: 513 13:00:59 -647.608076 3.9293 BFGS: 514 13:00:59 -647.710814 4.0483 BFGS: 515 13:00:59 -647.810192 4.1654 BFGS: 516 13:00:59 -647.906166 4.2832 BFGS: 517 13:00:59 -647.992699 4.4217 BFGS: 518 13:00:59 -647.954063 7.7976 BFGS: 519 13:01:00 -648.172702 6.7004 BFGS: 520 13:01:00 -648.352186 6.1410 BFGS: 521 13:01:00 -648.530892 5.6377 BFGS: 522 13:01:00 -648.722010 5.6524 BFGS: 523 13:01:00 -648.928121 5.7871 BFGS: 524 13:01:00 -649.155804 5.8947 BFGS: 525 13:01:00 -649.403652 5.9758 BFGS: 526 13:01:00 -649.676898 6.0334 BFGS: 527 13:01:01 -649.972580 6.0665 BFGS: 528 13:01:01 -650.291082 6.0831 BFGS: 529 13:01:01 -650.628794 6.0789 BFGS: 530 13:01:01 -650.984125 6.0581 BFGS: 531 13:01:01 -651.351200 6.0259 BFGS: 532 13:01:01 -651.729594 5.9826 BFGS: 533 13:01:01 -652.114040 5.9328 BFGS: 534 13:01:02 -652.505568 5.8733 BFGS: 535 13:01:02 -652.897970 5.8179 BFGS: 536 13:01:02 -653.294818 5.7444 BFGS: 537 13:01:02 -653.686185 5.6978 BFGS: 538 13:01:02 -654.062273 5.5934 BFGS: 539 13:01:02 -654.451800 5.5627 BFGS: 540 13:01:02 -654.848372 5.5296 BFGS: 541 13:01:03 -655.239367 5.4957 BFGS: 542 13:01:03 -655.637402 5.4552 BFGS: 543 13:01:03 -656.031784 5.7364 BFGS: 544 13:01:03 -656.423284 6.1101 BFGS: 545 13:01:03 -656.813745 6.4879 BFGS: 546 13:01:03 -657.203518 6.8669 BFGS: 547 13:01:03 -657.592947 7.2444 BFGS: 548 13:01:03 -657.982641 7.6243 BFGS: 549 13:01:04 -658.372618 8.0069 BFGS: 550 13:01:04 -658.763017 8.3923 BFGS: 551 13:01:04 -659.154385 8.7831 BFGS: 552 13:01:04 -659.546273 9.1764 BFGS: 553 13:01:04 -659.939113 9.5745 BFGS: 554 13:01:04 -660.333125 9.9779 BFGS: 555 13:01:04 -660.728590 10.3877 BFGS: 556 13:01:05 -661.125850 10.7979 BFGS: 557 13:01:05 -661.525091 11.2274 BFGS: 558 13:01:05 -661.926848 11.6601 BFGS: 559 13:01:05 -662.331463 12.1040 BFGS: 560 13:01:05 -662.739344 12.5569 BFGS: 561 13:01:05 -663.151819 13.0266 BFGS: 562 13:01:05 -663.568858 13.5078 BFGS: 563 13:01:06 -663.991393 14.0040 BFGS: 564 13:01:06 -664.420491 14.5154 BFGS: 565 13:01:06 -664.857021 15.0509 BFGS: 566 13:01:06 -665.302480 15.6059 BFGS: 567 13:01:06 -665.759513 16.1918 BFGS: 568 13:01:06 -666.230495 16.7987 BFGS: 569 13:01:06 -666.718124 17.4444 BFGS: 570 13:01:06 -667.227045 18.1207 BFGS: 571 13:01:07 -667.762373 18.8461 BFGS: 572 13:01:07 -668.330806 19.5986 BFGS: 573 13:01:07 -668.942475 20.4035 BFGS: 574 13:01:07 -669.608783 21.2484 BFGS: 575 13:01:07 -670.345178 22.1318 BFGS: 576 13:01:07 -671.166803 23.0319 BFGS: 577 13:01:07 -672.092561 23.9423 BFGS: 578 13:01:07 -673.143530 24.8420 BFGS: 579 13:01:08 -674.348397 25.7289 BFGS: 580 13:01:08 -675.740593 26.5852 BFGS: 581 13:01:08 -677.367768 27.4162 BFGS: 582 13:01:08 -679.281094 28.1997 BFGS: 583 13:01:08 -681.531564 28.8870 BFGS: 584 13:01:08 -684.083600 29.3872 BFGS: 585 13:01:08 -686.473305 29.6625 BFGS: 586 13:01:08 -688.130725 29.7486 BFGS: 587 13:01:09 -689.382681 29.6656 BFGS: 588 13:01:09 -690.448379 29.5607 BFGS: 589 13:01:09 -691.428395 29.4269 BFGS: 590 13:01:09 -692.359698 29.3108 BFGS: 591 13:01:09 -693.265941 29.1833 BFGS: 592 13:01:09 -694.155629 29.0714 BFGS: 593 13:01:09 -695.037939 28.9498 BFGS: 594 13:01:10 -695.914562 28.8370 BFGS: 595 13:01:10 -696.790803 28.7159 BFGS: 596 13:01:10 -697.665969 28.5934 BFGS: 597 13:01:10 -698.541620 28.4611 BFGS: 598 13:01:10 -699.419147 28.3307 BFGS: 599 13:01:10 -700.300384 28.1805 BFGS: 600 13:01:10 -701.186515 28.0398 BFGS: 601 13:01:10 -702.083850 27.8579 BFGS: 602 13:01:10 -702.982799 27.7757 BFGS: 603 13:01:11 -703.880665 27.6991 BFGS: 604 13:01:11 -704.778860 27.6227 BFGS: 605 13:01:11 -705.679826 27.5469 BFGS: 606 13:01:11 -706.584589 27.4669 BFGS: 607 13:01:11 -707.493981 27.3935 BFGS: 608 13:01:11 -708.410885 27.3061 BFGS: 609 13:01:11 -709.335222 27.2427 BFGS: 610 13:01:12 -710.271907 27.1435 BFGS: 611 13:01:12 -711.219140 27.1038 BFGS: 612 13:01:12 -712.186195 26.9656 BFGS: 613 13:01:12 -713.169217 26.9974 BFGS: 614 13:01:12 -714.188886 26.7126 BFGS: 615 13:01:12 -715.201846 27.5916 BFGS: 616 13:01:12 -716.228323 28.1573 BFGS: 617 13:01:13 -717.321312 28.2154 BFGS: 618 13:01:13 -718.467459 28.1722 BFGS: 619 13:01:13 -719.676883 28.0707 BFGS: 620 13:01:13 -720.958011 27.9608 BFGS: 621 13:01:13 -722.328566 27.8270 BFGS: 622 13:01:13 -723.805143 27.6770 BFGS: 623 13:01:13 -725.406570 27.4942 BFGS: 624 13:01:14 -727.149869 27.2818 BFGS: 625 13:01:14 -729.045240 27.0330 BFGS: 626 13:01:14 -731.090263 26.7677 BFGS: 627 13:01:14 -733.291155 26.5417 BFGS: 628 13:01:14 -735.281878 26.1967 BFGS: 629 13:01:14 -736.943408 25.6500 BFGS: 630 13:01:14 -738.275733 25.0722 BFGS: 631 13:01:14 -739.405978 24.4730 BFGS: 632 13:01:15 -740.402270 23.9599 BFGS: 633 13:01:15 -741.325174 23.4632 BFGS: 634 13:01:15 -742.192704 23.0530 BFGS: 635 13:01:15 -743.033274 22.6353 BFGS: 636 13:01:15 -743.839984 22.3022 BFGS: 637 13:01:15 -744.637832 21.9270 BFGS: 638 13:01:15 -745.409296 21.6475 BFGS: 639 13:01:15 -746.181139 21.2906 BFGS: 640 13:01:16 -746.927094 21.0453 BFGS: 641 13:01:16 -747.680091 20.6970 BFGS: 642 13:01:16 -748.407079 20.4629 BFGS: 643 13:01:16 -749.143132 20.1300 BFGS: 644 13:01:16 -749.856143 19.8847 BFGS: 645 13:01:16 -750.574102 19.5696 BFGS: 646 13:01:16 -751.275603 19.3068 BFGS: 647 13:01:17 -751.977767 19.0044 BFGS: 648 13:01:17 -752.668143 18.7283 BFGS: 649 13:01:17 -753.355854 18.4280 BFGS: 650 13:01:17 -754.034581 18.1405 BFGS: 651 13:01:17 -754.709763 17.8388 BFGS: 652 13:01:17 -755.376489 17.5433 BFGS: 653 13:01:17 -756.039984 17.2363 BFGS: 654 13:01:18 -756.695568 16.9351 BFGS: 655 13:01:18 -757.347117 16.6203 BFGS: 656 13:01:18 -757.992316 16.3143 BFGS: 657 13:01:18 -758.632678 15.9955 BFGS: 658 13:01:18 -759.267121 15.6820 BFGS: 659 13:01:18 -759.896597 15.3602 BFGS: 660 13:01:18 -760.520453 15.0407 BFGS: 661 13:01:18 -761.139186 14.7151 BFGS: 662 13:01:19 -761.751767 14.3888 BFGS: 663 13:01:19 -762.360247 14.0652 BFGS: 664 13:01:19 -762.962451 14.0268 BFGS: 665 13:01:19 -763.560146 13.9843 BFGS: 666 13:01:19 -764.151734 13.9333 BFGS: 667 13:01:19 -764.738738 13.8786 BFGS: 668 13:01:20 -765.319355 13.8148 BFGS: 669 13:01:20 -765.895210 13.7472 BFGS: 670 13:01:20 -766.464981 13.6712 BFGS: 671 13:01:20 -767.029411 13.5906 BFGS: 672 13:01:20 -767.587609 13.5017 BFGS: 673 13:01:20 -768.140387 13.4084 BFGS: 674 13:01:20 -768.686681 13.3065 BFGS: 675 13:01:21 -769.227308 13.2002 BFGS: 676 13:01:21 -769.761303 13.0857 BFGS: 677 13:01:21 -770.289141 12.9659 BFGS: 678 13:01:21 -770.810167 12.8380 BFGS: 679 13:01:21 -771.324570 12.7073 BFGS: 680 13:01:21 -771.831621 12.5661 BFGS: 681 13:01:21 -772.332163 12.4188 BFGS: 682 13:01:21 -772.825125 12.2632 BFGS: 683 13:01:21 -773.311008 12.1032 BFGS: 684 13:01:22 -773.788573 11.9328 BFGS: 685 13:01:22 -774.259524 11.7618 BFGS: 686 13:01:22 -774.720501 11.5732 BFGS: 687 13:01:22 -775.175919 11.3951 BFGS: 688 13:01:22 -775.618990 11.1859 BFGS: 689 13:01:22 -776.056887 10.9978 BFGS: 690 13:01:22 -776.482559 10.7740 BFGS: 691 13:01:22 -776.901571 10.5710 BFGS: 692 13:01:22 -777.307319 10.3275 BFGS: 693 13:01:22 -777.707837 10.1240 BFGS: 694 13:01:22 -778.092558 9.8499 BFGS: 695 13:01:22 -778.473465 9.6460 BFGS: 696 13:01:22 -778.834998 9.3403 BFGS: 697 13:01:22 -779.194741 9.1400 BFGS: 698 13:01:22 -779.532804 8.8048 BFGS: 699 13:01:23 -779.869636 8.6039 BFGS: 700 13:01:23 -780.183929 8.2492 BFGS: 701 13:01:23 -780.495358 8.0352 BFGS: 702 13:01:23 -780.785990 7.7170 BFGS: 703 13:01:23 -781.070498 8.3085 BFGS: 704 13:01:23 -781.336224 8.8891 BFGS: 705 13:01:23 -781.593449 9.4807 BFGS: 706 13:01:23 -781.832895 10.0624 BFGS: 707 13:01:24 -782.061881 10.6485 BFGS: 708 13:01:24 -782.274388 11.2261 BFGS: 709 13:01:24 -782.474923 11.8024 BFGS: 710 13:01:24 -782.659799 12.3696 BFGS: 711 13:01:24 -782.831873 12.9265 BFGS: 712 13:01:24 -782.989161 13.4741 BFGS: 713 13:01:24 -783.133417 13.9951 BFGS: 714 13:01:25 -783.263970 14.5133 BFGS: 715 13:01:25 -783.382000 14.9774 BFGS: 716 13:01:25 -783.488007 15.4480 BFGS: 717 13:01:25 -783.583043 15.8117 BFGS: 718 13:01:25 -783.669363 16.2182 BFGS: 719 13:01:25 -783.746840 16.4102 BFGS: 720 13:01:26 -783.821186 16.6758 BFGS: 721 13:01:26 -783.895229 16.6227 BFGS: 722 13:01:26 -783.983769 16.4475 BFGS: 723 13:01:26 -784.105919 15.6067 BFGS: 724 13:01:26 -784.268942 13.8875 BFGS: 725 13:01:26 -784.428731 11.4673 BFGS: 726 13:01:27 -784.500034 10.4422 BFGS: 727 13:01:27 -784.552359 9.6958 BFGS: 728 13:01:27 -784.591181 9.0696 BFGS: 729 13:01:27 -784.623357 8.4295 BFGS: 730 13:01:27 -784.649566 8.0184 BFGS: 731 13:01:28 -784.705113 7.3276 BFGS: 732 13:01:28 -784.748489 6.8950 BFGS: 733 13:01:28 -784.775911 6.7973 BFGS: 734 13:01:28 -784.791231 6.7495 BFGS: 735 13:01:28 -784.809733 6.6234 BFGS: 736 13:01:29 -784.837440 6.1207 BFGS: 737 13:01:29 -784.863631 5.6774 BFGS: 738 13:01:29 -784.879770 5.6491 BFGS: 739 13:01:29 -784.888668 5.7151 BFGS: 740 13:01:29 -784.895926 5.7877 BFGS: 741 13:01:29 -784.904904 6.0731 BFGS: 742 13:01:29 -784.915540 6.4687 BFGS: 743 13:01:30 -784.927201 6.8853 BFGS: 744 13:01:30 -784.941000 7.1365 BFGS: 745 13:01:30 -784.959435 7.1420 BFGS: 746 13:01:30 -784.984357 6.7622 BFGS: 747 13:01:30 -785.014385 5.9712 BFGS: 748 13:01:30 -785.044754 5.6457 BFGS: 749 13:01:30 -785.071688 5.0984 BFGS: 750 13:01:31 -785.090147 4.5941 BFGS: 751 13:01:31 -785.100217 4.6248 BFGS: 752 13:01:31 -785.105450 4.6123 BFGS: 753 13:01:31 -785.108275 4.6002 BFGS: 754 13:01:31 -785.109957 4.5968 BFGS: 755 13:01:31 -785.110811 4.6041 BFGS: 756 13:01:31 -785.111275 4.6146 BFGS: 757 13:01:31 -785.111535 4.6275 BFGS: 758 13:01:32 -785.111715 4.6445 BFGS: 759 13:01:32 -785.111852 4.6659 BFGS: 760 13:01:32 -785.111948 4.6889 BFGS: 761 13:01:32 -785.112000 4.7060 BFGS: 762 13:01:32 -785.112028 4.7183 BFGS: 763 13:01:32 -785.112042 4.7269 BFGS: 764 13:01:32 -785.112049 4.7338 BFGS: 765 13:01:32 -785.112053 4.7383 BFGS: 766 13:01:33 -785.112056 4.7414 BFGS: 767 13:01:33 -785.112057 4.7423 BFGS: 768 13:01:33 -785.112058 4.7424 BFGS: 769 13:01:33 -785.112058 4.7420 BFGS: 770 13:01:33 -785.112058 4.7414 BFGS: 771 13:01:33 -785.112058 4.7413 BFGS: 772 13:01:33 -785.112058 4.7409 BFGS: 773 13:01:33 -785.112058 4.7406 BFGS: 774 13:01:33 -785.112058 4.7399 BFGS: 775 13:01:34 -785.112059 4.7391 BFGS: 776 13:01:34 -785.112060 4.7377 BFGS: 777 13:01:34 -785.112063 4.7355 BFGS: 778 13:01:34 -785.112070 4.7320 BFGS: 779 13:01:34 -785.112088 4.7262 BFGS: 780 13:01:34 -785.112133 4.7174 BFGS: 781 13:01:34 -785.112228 4.7059 BFGS: 782 13:01:35 -785.112339 4.7002 BFGS: 783 13:01:35 -785.112456 4.7002 BFGS: 784 13:01:35 -785.112558 4.7064 BFGS: 785 13:01:35 -785.112587 4.7144 BFGS: 786 13:01:35 -785.112589 4.7161 BFGS: 787 13:01:35 -785.112590 4.7172 BFGS: 788 13:01:35 -785.112590 4.7177 BFGS: 789 13:01:36 -785.112591 4.7185 BFGS: 790 13:01:36 -785.112593 4.7195 BFGS: 791 13:01:36 -785.112598 4.7215 BFGS: 792 13:01:36 -785.112610 4.7249 BFGS: 793 13:01:36 -785.112643 4.7312 BFGS: 794 13:01:36 -785.112726 4.7424 BFGS: 795 13:01:36 -785.112911 4.7607 BFGS: 796 13:01:37 -785.113157 4.7766 BFGS: 797 13:01:37 -785.113367 4.7842 BFGS: 798 13:01:37 -785.113535 4.7866 BFGS: 799 13:01:37 -785.113652 4.7857 BFGS: 800 13:01:37 -785.113722 4.7825 BFGS: 801 13:01:37 -785.113747 4.7780 BFGS: 802 13:01:37 -785.113749 4.7766 BFGS: 803 13:01:37 -785.113749 4.7757 BFGS: 804 13:01:38 -785.113749 4.7751 BFGS: 805 13:01:38 -785.113749 4.7751 BFGS: 806 13:01:38 -785.113749 4.7750 BFGS: 807 13:01:38 -785.113750 4.7752 BFGS: 808 13:01:38 -785.113753 4.7755 BFGS: 809 13:01:38 -785.113759 4.7762 BFGS: 810 13:01:39 -785.113774 4.7775 BFGS: 811 13:01:39 -785.113814 4.7796 BFGS: 812 13:01:39 -785.113919 4.7828 BFGS: 813 13:01:39 -785.114195 4.7876 BFGS: 814 13:01:39 -785.114914 4.7937 BFGS: 815 13:01:39 -785.116265 4.7973 BFGS: 816 13:01:40 -785.118450 4.7970 BFGS: 817 13:01:40 -785.121705 4.7907 BFGS: 818 13:01:40 -785.126165 4.7816 BFGS: 819 13:01:40 -785.132042 4.7660 BFGS: 820 13:01:40 -785.139424 4.7444 BFGS: 821 13:01:40 -785.148486 4.7161 BFGS: 822 13:01:41 -785.159337 4.6808 BFGS: 823 13:01:41 -785.172168 4.6376 BFGS: 824 13:01:41 -785.187128 4.5857 BFGS: 825 13:01:41 -785.204468 4.5242 BFGS: 826 13:01:41 -785.224395 4.4518 BFGS: 827 13:01:41 -785.247291 4.3666 BFGS: 828 13:01:41 -785.273456 4.2667 BFGS: 829 13:01:41 -785.302969 4.1531 BFGS: 830 13:01:42 -785.337599 4.0130 BFGS: 831 13:01:42 -785.376558 3.8506 BFGS: 832 13:01:42 -785.422028 3.6484 BFGS: 833 13:01:42 -785.477960 3.3861 BFGS: 834 13:01:42 -785.541264 3.0600 BFGS: 835 13:01:42 -785.643620 2.4400 BFGS: 836 13:01:42 -785.731567 1.7258 BFGS: 837 13:01:43 -785.771830 1.2737 BFGS: 838 13:01:43 -785.797897 0.9036 BFGS: 839 13:01:43 -785.806815 0.7662 BFGS: 840 13:01:43 -785.821035 0.5549 BFGS: 841 13:01:43 -785.826784 0.4964 BFGS: 842 13:01:43 -785.833128 0.4317 BFGS: 843 13:01:43 -785.837942 0.3834 BFGS: 844 13:01:44 -785.842405 0.3394 BFGS: 845 13:01:44 -785.846405 0.2991 BFGS: 846 13:01:44 -785.849884 0.2808 BFGS: 847 13:01:44 -785.853027 0.2684 BFGS: 848 13:01:44 -785.855856 0.2482 BFGS: 849 13:01:44 -785.858375 0.2276 BFGS: 850 13:01:44 -785.860503 0.2031 BFGS: 851 13:01:45 -785.862323 0.1761 BFGS: 852 13:01:45 -785.863809 0.1475 BFGS: 853 13:01:45 -785.864979 0.1168 BFGS: 854 13:01:45 -785.865830 0.0854 BFGS: 855 13:01:45 -785.866370 0.0533 BFGS: 856 13:01:45 -785.866585 0.0164 BFGS: 857 13:01:45 -785.866593 0.0111 BFGS: 858 13:01:46 -785.866595 0.0075 BFGS: 859 13:01:46 -785.866596 0.0012 BFGS: 860 13:01:46 -785.866596 0.0004 BFGS: 861 13:01:46 -785.866596 0.0001 BFGS: 862 13:01:46 -785.866596 0.0000 BFGS: 863 13:01:46 -785.866596 0.0000 BFGS: 864 13:01:46 -785.866596 0.0000 BFGS: 865 13:01:47 -785.866596 0.0000 BFGS: 866 13:01:47 -785.866596 0.0000 BFGS: 867 13:01:47 -785.866596 0.0000 BFGS: 868 13:01:47 -785.866596 0.0000 BFGS: 869 13:01:47 -785.866596 0.0000 Minimization converged after 869 steps. Maximum force component: 2.74865960002941e-09 eV/Angstrom Maximum stress component: 1.3583627622402946e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.28823316e-01 3.05817656e-01 5.62698660e-01] [6.94182344e-01 9.23005659e-01 5.62698660e-01] [7.69943407e-02 7.71176684e-01 5.62698660e-01] [7.71176684e-01 6.94182344e-01 6.26986602e-02] [3.05817656e-01 7.69943407e-02 6.26986602e-02] [9.23005659e-01 2.28823316e-01 6.26986602e-02] [9.05448815e-01 3.26321957e-01 4.47396371e-01] [6.73678043e-01 5.79126858e-01 4.47396371e-01] [4.20873142e-01 9.45511851e-02 4.47396371e-01] [9.45511851e-02 6.73678043e-01 9.47396371e-01] [3.26321957e-01 4.20873142e-01 9.47396371e-01] [5.79126858e-01 9.05448815e-01 9.47396371e-01] [8.31995035e-17 1.16118306e-16 2.52439971e-01] [8.31995035e-17 1.16118306e-16 7.52439971e-01] [3.33333333e-01 6.66666667e-01 7.49475718e-01] [6.66666667e-01 3.33333333e-01 2.49475718e-01] [3.33333333e-01 6.66666667e-01 1.81817360e-01] [6.66666667e-01 3.33333333e-01 6.81817360e-01] [4.72506028e-01 6.60255030e-01 3.53382359e-01] [3.39744970e-01 8.12250998e-01 3.53382359e-01] [1.87749002e-01 5.27493972e-01 3.53382359e-01] [5.27493972e-01 3.39744970e-01 8.53382359e-01] [6.60255030e-01 1.87749002e-01 8.53382359e-01] [8.12250998e-01 4.72506028e-01 8.53382359e-01] [3.04296709e-01 5.12100307e-01 4.41370292e-01] [4.87899693e-01 7.92196402e-01 4.41370292e-01] [2.07803598e-01 6.95703291e-01 4.41370292e-01] [6.95703291e-01 4.87899693e-01 9.41370292e-01] [5.12100307e-01 2.07803598e-01 9.41370292e-01] [7.92196402e-01 3.04296709e-01 9.41370292e-01] [8.37650764e-01 9.61965803e-01 4.24506714e-01] [3.80341973e-02 8.75684961e-01 4.24506714e-01] [1.24315039e-01 1.62349236e-01 4.24506714e-01] [1.62349236e-01 3.80341973e-02 9.24506714e-01] [9.61965803e-01 1.24315039e-01 9.24506714e-01] [8.75684961e-01 8.37650764e-01 9.24506714e-01] [3.25936920e-01 3.68653167e-01 3.63398611e-01] [6.31346833e-01 9.57283753e-01 3.63398611e-01] [4.27162468e-02 6.74063080e-01 3.63398611e-01] [6.74063080e-01 6.31346833e-01 8.63398611e-01] [3.68653167e-01 4.27162468e-02 8.63398611e-01] [9.57283753e-01 3.25936920e-01 8.63398611e-01]] cellpar = Cell([[5.240316823594464, -0.10666265317082375, 4.077774331858894e-35], [-2.5277858445162558, 4.591578819697067, 1.247849666687327e-34], [3.0563155113554675e-35, 3.0985320439302037e-34, 12.625421195868519]]) forces = [[-7.45041787e-10 -1.97547570e-10 2.08708329e-11] [ 5.43602108e-10 -5.46451330e-10 2.08708329e-11] [ 2.01439680e-10 7.43998900e-10 2.08708329e-11] [ 7.45041787e-10 1.97547570e-10 2.08708329e-11] [-5.43602108e-10 5.46451330e-10 2.08708329e-11] [-2.01439680e-10 -7.43998900e-10 2.08708329e-11] [-4.49920183e-10 1.73865549e-09 -6.07209701e-10] [-1.28075973e-09 -1.25897005e-09 -6.07209701e-10] [ 1.73067991e-09 -4.79685436e-10 -6.07209701e-10] [ 4.49920183e-10 -1.73865549e-09 -6.07209701e-10] [ 1.28075973e-09 1.25897005e-09 -6.07209701e-10] [-1.73067991e-09 4.79685436e-10 -6.07209701e-10] [-1.94195449e-29 1.94967592e-29 -2.54224306e-10] [ 2.20473657e-29 -4.48757318e-31 -2.54224306e-10] [ 9.45623349e-46 9.58685135e-45 3.90630255e-10] [-5.70615905e-30 -9.43460007e-30 3.90630255e-10] [-2.20473657e-29 4.48757318e-31 -2.39117836e-09] [ 3.16930882e-29 -6.45088645e-31 -2.39117836e-09] [ 1.36076508e-10 -8.98371937e-10 1.37497214e-09] [ 7.09974666e-10 5.67031681e-10 1.37497214e-09] [-8.46051174e-10 3.31340256e-10 1.37497214e-09] [-1.36076508e-10 8.98371937e-10 1.37497214e-09] [-7.09974666e-10 -5.67031681e-10 1.37497214e-09] [ 8.46051174e-10 -3.31340256e-10 1.37497214e-09] [ 1.64088869e-09 -2.22651119e-09 -1.26206474e-09] [ 1.10777091e-09 2.53430689e-09 -1.26206474e-09] [-2.74865960e-09 -3.07795697e-10 -1.26206474e-09] [-1.64088869e-09 2.22651119e-09 -1.26206474e-09] [-1.10777091e-09 -2.53430689e-09 -1.26206474e-09] [ 2.74865960e-09 3.07795697e-10 -1.26206474e-09] [ 2.04548579e-09 9.54796759e-11 1.00954287e-09] [-1.10543072e-09 1.72370282e-09 1.00954287e-09] [-9.40055070e-10 -1.81918250e-09 1.00954287e-09] [-2.04548579e-09 -9.54796759e-11 1.00954287e-09] [ 1.10543072e-09 -1.72370282e-09 1.00954287e-09] [ 9.40055070e-10 1.81918250e-09 1.00954287e-09] [ 2.90309310e-10 5.64342215e-10 2.15477100e-10] [-6.33889350e-10 -3.07558700e-11 2.15477100e-10] [ 3.43580040e-10 -5.33586345e-10 2.15477100e-10] [-2.90309310e-10 -5.64342215e-10 2.15477100e-10] [ 6.33889350e-10 3.07558700e-11 2.15477100e-10] [-3.43580040e-10 5.33586345e-10 2.15477100e-10]] stress = [-1.35836276e-11 -1.35836276e-11 -1.21801526e-11 1.03504844e-32 -5.08517425e-31 -2.69394066e-26] energy per atom = -18.71110943718724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0