element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 11:31:37 -191.030323 61.8043 BFGS: 1 11:31:37 -233.041974 30.1013 BFGS: 2 11:31:37 -241.727174 24.8729 BFGS: 3 11:31:37 -248.706492 21.0832 BFGS: 4 11:31:37 -254.680758 19.9259 BFGS: 5 11:31:37 -260.654679 18.9199 BFGS: 6 11:31:37 -266.925283 17.9082 BFGS: 7 11:31:37 -273.592565 16.8451 BFGS: 8 11:31:37 -280.706524 15.7021 BFGS: 9 11:31:37 -288.310774 14.4533 BFGS: 10 11:31:38 -296.430671 13.0672 BFGS: 11 11:31:38 -304.989307 11.9292 BFGS: 12 11:31:38 -313.059392 11.2773 BFGS: 13 11:31:38 -320.613625 10.6250 BFGS: 14 11:31:38 -327.635569 9.9615 BFGS: 15 11:31:38 -334.127615 9.2934 BFGS: 16 11:31:38 -340.114269 8.6404 BFGS: 17 11:31:38 -345.643934 8.0306 BFGS: 18 11:31:38 -350.789389 7.4974 BFGS: 19 11:31:38 -355.646639 7.0750 BFGS: 20 11:31:38 -360.334548 6.7926 BFGS: 21 11:31:38 -364.980606 6.6706 BFGS: 22 11:31:38 -369.705244 6.6815 BFGS: 23 11:31:38 -374.738918 6.6936 BFGS: 24 11:31:38 -380.272312 6.7929 BFGS: 25 11:31:38 -386.441077 7.6102 BFGS: 26 11:31:38 -393.275896 8.3380 BFGS: 27 11:31:38 -400.598923 8.9065 BFGS: 28 11:31:39 -407.815544 9.1854 BFGS: 29 11:31:39 -413.743803 8.9164 BFGS: 30 11:31:39 -416.460410 7.6376 BFGS: 31 11:31:39 -418.957400 7.9453 BFGS: 32 11:31:39 -421.644393 7.7329 BFGS: 33 11:31:39 -423.157309 7.3001 BFGS: 34 11:31:39 -423.837927 6.7907 BFGS: 35 11:31:39 -424.190358 6.3824 BFGS: 36 11:31:39 -424.560717 6.1275 BFGS: 37 11:31:39 -424.980626 5.9567 BFGS: 38 11:31:39 -425.435545 5.8310 BFGS: 39 11:31:39 -425.914461 5.7324 BFGS: 40 11:31:40 -426.410793 5.6602 BFGS: 41 11:31:40 -426.919315 5.5913 BFGS: 42 11:31:40 -427.437171 5.5317 BFGS: 43 11:31:40 -427.962218 5.4793 BFGS: 44 11:31:40 -428.492709 5.4325 BFGS: 45 11:31:40 -429.027195 5.3901 BFGS: 46 11:31:40 -429.564423 5.3512 BFGS: 47 11:31:40 -430.103277 5.3152 BFGS: 48 11:31:40 -430.642747 5.2812 BFGS: 49 11:31:40 -431.181908 5.2930 BFGS: 50 11:31:40 -431.719912 5.3080 BFGS: 51 11:31:40 -432.255983 5.3183 BFGS: 52 11:31:40 -432.789410 5.3248 BFGS: 53 11:31:40 -433.319549 5.3281 BFGS: 54 11:31:40 -433.845814 5.3288 BFGS: 55 11:31:40 -434.367677 5.3275 BFGS: 56 11:31:40 -434.884662 5.3246 BFGS: 57 11:31:40 -435.396345 5.3205 BFGS: 58 11:31:41 -435.902350 5.3158 BFGS: 59 11:31:41 -436.402343 5.3108 BFGS: 60 11:31:41 -436.896033 5.3058 BFGS: 61 11:31:41 -437.383170 5.3012 BFGS: 62 11:31:41 -437.863543 5.2974 BFGS: 63 11:31:41 -438.336976 5.2945 BFGS: 64 11:31:41 -438.803334 5.2930 BFGS: 65 11:31:41 -439.262513 5.2931 BFGS: 66 11:31:41 -439.714448 5.2950 BFGS: 67 11:31:41 -440.159109 5.2989 BFGS: 68 11:31:41 -440.596669 5.3080 BFGS: 69 11:31:41 -441.027478 5.3164 BFGS: 70 11:31:41 -441.451073 5.3278 BFGS: 71 11:31:42 -441.867612 5.3421 BFGS: 72 11:31:42 -442.277242 5.3594 BFGS: 73 11:31:42 -442.680149 5.3798 BFGS: 74 11:31:42 -443.076553 5.4035 BFGS: 75 11:31:42 -443.466711 5.4304 BFGS: 76 11:31:42 -443.851206 5.4590 BFGS: 77 11:31:42 -444.229933 5.4925 BFGS: 78 11:31:42 -444.603374 5.5293 BFGS: 79 11:31:42 -444.971923 5.5693 BFGS: 80 11:31:43 -445.336005 5.6124 BFGS: 81 11:31:43 -445.696072 5.6584 BFGS: 82 11:31:43 -446.052604 5.7073 BFGS: 83 11:31:43 -446.406104 5.7588 BFGS: 84 11:31:43 -446.757096 5.8127 BFGS: 85 11:31:43 -447.106119 5.8687 BFGS: 86 11:31:43 -447.453725 5.9266 BFGS: 87 11:31:43 -447.800474 5.9860 BFGS: 88 11:31:44 -448.146972 6.0449 BFGS: 89 11:31:44 -448.493698 6.1064 BFGS: 90 11:31:44 -448.841231 6.1684 BFGS: 91 11:31:44 -449.190113 6.2304 BFGS: 92 11:31:44 -449.540865 6.2922 BFGS: 93 11:31:44 -449.893984 6.3531 BFGS: 94 11:31:44 -450.249937 6.4127 BFGS: 95 11:31:44 -450.609155 6.4706 BFGS: 96 11:31:44 -450.972030 6.5263 BFGS: 97 11:31:44 -451.338909 6.5791 BFGS: 98 11:31:44 -451.710088 6.6285 BFGS: 99 11:31:44 -452.085943 6.6726 BFGS: 100 11:31:44 -452.465701 6.7133 BFGS: 101 11:31:44 -452.850499 6.7490 BFGS: 102 11:31:44 -453.240214 6.7786 BFGS: 103 11:31:44 -453.634858 6.8014 BFGS: 104 11:31:44 -454.034351 6.8166 BFGS: 105 11:31:44 -454.438539 6.8233 BFGS: 106 11:31:44 -454.847185 6.8204 BFGS: 107 11:31:45 -455.259965 6.8071 BFGS: 108 11:31:45 -455.676455 6.7820 BFGS: 109 11:31:45 -456.096132 6.7440 BFGS: 110 11:31:45 -456.518405 6.6938 BFGS: 111 11:31:45 -456.942482 6.6256 BFGS: 112 11:31:45 -457.367438 6.5400 BFGS: 113 11:31:45 -457.792206 6.4350 BFGS: 114 11:31:45 -458.215553 6.3087 BFGS: 115 11:31:45 -458.636052 6.1586 BFGS: 116 11:31:45 -459.052059 5.9820 BFGS: 117 11:31:45 -459.461678 5.7758 BFGS: 118 11:31:45 -459.862722 5.5362 BFGS: 119 11:31:46 -460.252651 5.2585 BFGS: 120 11:31:46 -460.628492 4.9370 BFGS: 121 11:31:46 -460.986710 4.5643 BFGS: 122 11:31:46 -461.322999 4.1298 BFGS: 123 11:31:46 -461.632850 3.6181 BFGS: 124 11:31:46 -461.905710 3.0075 BFGS: 125 11:31:46 -462.133007 2.2454 BFGS: 126 11:31:46 -462.288166 1.2101 BFGS: 127 11:31:46 -462.338662 0.9610 BFGS: 128 11:31:46 -462.440340 0.5903 BFGS: 129 11:31:46 -462.510596 0.4838 BFGS: 130 11:31:47 -462.560255 0.3694 BFGS: 131 11:31:47 -462.593334 0.2585 BFGS: 132 11:31:47 -462.612529 0.3088 BFGS: 133 11:31:47 -462.619910 0.4065 BFGS: 134 11:31:47 -462.622334 0.4214 BFGS: 135 11:31:47 -462.632649 0.4443 BFGS: 136 11:31:47 -462.643248 0.4337 BFGS: 137 11:31:48 -462.654674 0.5143 BFGS: 138 11:31:48 -462.667136 0.6453 BFGS: 139 11:31:48 -462.680416 0.7488 BFGS: 140 11:31:48 -462.694322 0.8360 BFGS: 141 11:31:48 -462.708704 0.9133 BFGS: 142 11:31:48 -462.723425 0.9847 BFGS: 143 11:31:48 -462.738340 1.0532 BFGS: 144 11:31:48 -462.753165 1.1224 BFGS: 145 11:31:48 -462.768037 1.1910 BFGS: 146 11:31:49 -462.783003 1.2587 BFGS: 147 11:31:49 -462.798099 1.3255 BFGS: 148 11:31:49 -462.813353 1.3914 BFGS: 149 11:31:49 -462.828792 1.4562 BFGS: 150 11:31:49 -462.844443 1.5199 BFGS: 151 11:31:49 -462.860332 1.5825 BFGS: 152 11:31:49 -462.876485 1.6439 BFGS: 153 11:31:49 -462.892928 1.7041 BFGS: 154 11:31:50 -462.909687 1.7629 BFGS: 155 11:31:50 -462.926788 1.8205 BFGS: 156 11:31:50 -462.944314 1.8753 BFGS: 157 11:31:50 -462.962468 1.9307 BFGS: 158 11:31:50 -462.981065 1.9844 BFGS: 159 11:31:50 -463.000206 2.0367 BFGS: 160 11:31:50 -463.019742 2.0871 BFGS: 161 11:31:51 -463.039742 2.1358 BFGS: 162 11:31:51 -463.060242 2.1830 BFGS: 163 11:31:51 -463.081265 2.2287 BFGS: 164 11:31:51 -463.102833 2.2729 BFGS: 165 11:31:51 -463.124964 2.3157 BFGS: 166 11:31:51 -463.147674 2.3569 BFGS: 167 11:31:51 -463.170979 2.3966 BFGS: 168 11:31:51 -463.194893 2.4349 BFGS: 169 11:31:51 -463.219430 2.4717 BFGS: 170 11:31:51 -463.244627 2.5090 BFGS: 171 11:31:51 -463.270687 2.5412 BFGS: 172 11:31:52 -463.297783 2.5756 BFGS: 173 11:31:52 -463.326003 2.6077 BFGS: 174 11:31:52 -463.354912 2.6369 BFGS: 175 11:31:52 -463.384510 2.6642 BFGS: 176 11:31:52 -463.414796 2.6901 BFGS: 177 11:31:52 -463.445771 2.7146 BFGS: 178 11:31:52 -463.477438 2.7378 BFGS: 179 11:31:52 -463.509800 2.7598 BFGS: 180 11:31:52 -463.542858 2.7805 BFGS: 181 11:31:52 -463.576614 2.8001 BFGS: 182 11:31:53 -463.611068 2.8185 BFGS: 183 11:31:53 -463.646222 2.8359 BFGS: 184 11:31:53 -463.682076 2.8520 BFGS: 185 11:31:53 -463.718629 2.8672 BFGS: 186 11:31:53 -463.756011 2.8792 BFGS: 187 11:31:53 -463.794191 2.8945 BFGS: 188 11:31:53 -463.833204 2.9070 BFGS: 189 11:31:53 -463.872954 2.9179 BFGS: 190 11:31:53 -463.913548 2.9283 BFGS: 191 11:31:53 -463.955386 2.9353 BFGS: 192 11:31:54 -463.997635 2.9415 BFGS: 193 11:31:54 -464.040681 2.9467 BFGS: 194 11:31:54 -464.084481 2.9550 BFGS: 195 11:31:54 -464.129218 2.9605 BFGS: 196 11:31:54 -464.174690 2.9644 BFGS: 197 11:31:54 -464.220848 2.9674 BFGS: 198 11:31:54 -464.267675 2.9696 BFGS: 199 11:31:55 -464.315164 2.9711 BFGS: 200 11:31:55 -464.363314 2.9718 BFGS: 201 11:31:55 -464.412119 2.9718 BFGS: 202 11:31:55 -464.461577 2.9711 BFGS: 203 11:31:55 -464.511685 2.9698 BFGS: 204 11:31:55 -464.562441 2.9677 BFGS: 205 11:31:55 -464.613840 2.9651 BFGS: 206 11:31:55 -464.665881 2.9618 BFGS: 207 11:31:56 -464.718560 2.9580 BFGS: 208 11:31:56 -464.771876 2.9535 BFGS: 209 11:31:56 -464.825824 2.9484 BFGS: 210 11:31:56 -464.880402 2.9428 BFGS: 211 11:31:56 -464.935609 2.9367 BFGS: 212 11:31:56 -464.991441 2.9300 BFGS: 213 11:31:56 -465.047895 2.9227 BFGS: 214 11:31:57 -465.104970 2.9150 BFGS: 215 11:31:57 -465.162663 2.9068 BFGS: 216 11:31:57 -465.220972 2.8981 BFGS: 217 11:31:57 -465.279895 2.8889 BFGS: 218 11:31:57 -465.339429 2.8793 BFGS: 219 11:31:57 -465.399574 2.8692 BFGS: 220 11:31:57 -465.460326 2.8586 BFGS: 221 11:31:57 -465.521685 2.8477 BFGS: 222 11:31:57 -465.583648 2.8363 BFGS: 223 11:31:57 -465.646213 2.8246 BFGS: 224 11:31:58 -465.709782 2.8124 BFGS: 225 11:31:58 -465.774221 2.8025 BFGS: 226 11:31:58 -465.839710 2.7899 BFGS: 227 11:31:58 -465.905887 2.7761 BFGS: 228 11:31:58 -465.972683 2.7619 BFGS: 229 11:31:58 -466.040081 2.7474 BFGS: 230 11:31:58 -466.108077 2.7325 BFGS: 231 11:31:58 -466.176671 2.7173 BFGS: 232 11:31:59 -466.245861 2.7018 BFGS: 233 11:31:59 -466.315648 2.6860 BFGS: 234 11:31:59 -466.386030 2.6699 BFGS: 235 11:31:59 -466.457008 2.6535 BFGS: 236 11:31:59 -466.528581 2.6369 BFGS: 237 11:31:59 -466.600749 2.6200 BFGS: 238 11:31:59 -466.673512 2.6029 BFGS: 239 11:31:59 -466.746871 2.5855 BFGS: 240 11:31:59 -466.820825 2.5678 BFGS: 241 11:32:00 -466.895376 2.5500 BFGS: 242 11:32:00 -466.970523 2.5319 BFGS: 243 11:32:00 -467.046267 2.5136 BFGS: 244 11:32:00 -467.122608 2.4951 BFGS: 245 11:32:00 -467.199549 2.4763 BFGS: 246 11:32:00 -467.277088 2.4574 BFGS: 247 11:32:00 -467.355228 2.4383 BFGS: 248 11:32:01 -467.433969 2.4190 BFGS: 249 11:32:01 -467.513315 2.4055 BFGS: 250 11:32:01 -467.593479 2.3899 BFGS: 251 11:32:01 -467.674578 2.3700 BFGS: 252 11:32:01 -467.756344 2.3499 BFGS: 253 11:32:01 -467.838724 2.3295 BFGS: 254 11:32:01 -467.921715 2.3090 BFGS: 255 11:32:01 -468.005317 2.2883 BFGS: 256 11:32:01 -468.089531 2.2676 BFGS: 257 11:32:01 -468.174361 2.2466 BFGS: 258 11:32:01 -468.259808 2.2256 BFGS: 259 11:32:01 -468.345875 2.2044 BFGS: 260 11:32:02 -468.432564 2.1832 BFGS: 261 11:32:02 -468.519877 2.1618 BFGS: 262 11:32:02 -468.607817 2.1404 BFGS: 263 11:32:02 -468.696771 2.1188 BFGS: 264 11:32:02 -468.786437 2.1016 BFGS: 265 11:32:02 -468.877265 2.0797 BFGS: 266 11:32:02 -468.968823 2.0577 BFGS: 267 11:32:02 -469.061039 2.0354 BFGS: 268 11:32:02 -469.153906 2.0132 BFGS: 269 11:32:02 -469.247425 1.9908 BFGS: 270 11:32:03 -469.341599 1.9684 BFGS: 271 11:32:03 -469.436430 1.9460 BFGS: 272 11:32:03 -469.531923 1.9235 BFGS: 273 11:32:03 -469.628079 1.9010 BFGS: 274 11:32:03 -469.724904 1.8785 BFGS: 275 11:32:03 -469.822400 1.8559 BFGS: 276 11:32:03 -469.920571 1.8333 BFGS: 277 11:32:03 -470.019421 1.8107 BFGS: 278 11:32:03 -470.118954 1.7880 BFGS: 279 11:32:03 -470.219174 1.7654 BFGS: 280 11:32:03 -470.320084 1.7427 BFGS: 281 11:32:03 -470.421690 1.7200 BFGS: 282 11:32:03 -470.523995 1.6973 BFGS: 283 11:32:03 -470.627003 1.6746 BFGS: 284 11:32:04 -470.730719 1.6798 BFGS: 285 11:32:04 -470.835147 1.6960 BFGS: 286 11:32:04 -470.940292 1.7123 BFGS: 287 11:32:04 -471.046159 1.7286 BFGS: 288 11:32:04 -471.152751 1.7451 BFGS: 289 11:32:04 -471.260074 1.7617 BFGS: 290 11:32:04 -471.368133 1.7783 BFGS: 291 11:32:04 -471.476933 1.7950 BFGS: 292 11:32:04 -471.586477 1.8118 BFGS: 293 11:32:04 -471.696773 1.8287 BFGS: 294 11:32:04 -471.807824 1.8457 BFGS: 295 11:32:04 -471.919636 1.8628 BFGS: 296 11:32:04 -472.032214 1.8800 BFGS: 297 11:32:04 -472.145564 1.8972 BFGS: 298 11:32:04 -472.259690 1.9146 BFGS: 299 11:32:05 -472.374653 1.9393 BFGS: 300 11:32:05 -472.489283 1.9537 BFGS: 301 11:32:05 -472.605821 1.9712 BFGS: 302 11:32:05 -472.723260 1.9890 BFGS: 303 11:32:05 -472.841706 2.0207 BFGS: 304 11:32:05 -472.960003 2.0352 BFGS: 305 11:32:05 -473.080412 2.0532 BFGS: 306 11:32:05 -473.201660 2.0714 BFGS: 307 11:32:05 -473.323769 2.0897 BFGS: 308 11:32:05 -473.446710 2.1081 BFGS: 309 11:32:05 -473.570499 2.1266 BFGS: 310 11:32:05 -473.695137 2.1451 BFGS: 311 11:32:05 -473.820632 2.1638 BFGS: 312 11:32:05 -473.946988 2.1826 BFGS: 313 11:32:06 -474.074213 2.2015 BFGS: 314 11:32:06 -474.202312 2.2205 BFGS: 315 11:32:06 -474.331293 2.2396 BFGS: 316 11:32:06 -474.461162 2.2588 BFGS: 317 11:32:06 -474.591925 2.2782 BFGS: 318 11:32:06 -474.723589 2.2976 BFGS: 319 11:32:06 -474.856162 2.3172 BFGS: 320 11:32:06 -474.989650 2.3369 BFGS: 321 11:32:06 -475.124059 2.3566 BFGS: 322 11:32:06 -475.259398 2.3765 BFGS: 323 11:32:06 -475.395674 2.3966 BFGS: 324 11:32:06 -475.532893 2.4167 BFGS: 325 11:32:06 -475.671062 2.4370 BFGS: 326 11:32:06 -475.810190 2.4573 BFGS: 327 11:32:06 -475.950284 2.4778 BFGS: 328 11:32:07 -476.091350 2.4985 BFGS: 329 11:32:07 -476.233397 2.5192 BFGS: 330 11:32:07 -476.376432 2.5401 BFGS: 331 11:32:07 -476.520463 2.5611 BFGS: 332 11:32:07 -476.665497 2.5822 BFGS: 333 11:32:07 -476.811543 2.6035 BFGS: 334 11:32:07 -476.958608 2.6249 BFGS: 335 11:32:07 -477.106700 2.6464 BFGS: 336 11:32:07 -477.255827 2.6681 BFGS: 337 11:32:07 -477.405998 2.6899 BFGS: 338 11:32:07 -477.557219 2.7118 BFGS: 339 11:32:07 -477.709501 2.7339 BFGS: 340 11:32:07 -477.862850 2.7561 BFGS: 341 11:32:07 -478.017275 2.7784 BFGS: 342 11:32:08 -478.172784 2.8009 BFGS: 343 11:32:08 -478.329386 2.8235 BFGS: 344 11:32:08 -478.487090 2.8463 BFGS: 345 11:32:08 -478.646113 2.8882 BFGS: 346 11:32:08 -478.806259 2.9099 BFGS: 347 11:32:08 -478.968171 2.9332 BFGS: 348 11:32:08 -479.131330 2.9567 BFGS: 349 11:32:08 -479.295604 2.9803 BFGS: 350 11:32:08 -479.461062 3.0041 BFGS: 351 11:32:08 -479.627682 3.0281 BFGS: 352 11:32:08 -479.795486 3.0522 BFGS: 353 11:32:08 -479.964477 3.0764 BFGS: 354 11:32:08 -480.134664 3.1008 BFGS: 355 11:32:08 -480.306058 3.1254 BFGS: 356 11:32:09 -480.478666 3.1502 BFGS: 357 11:32:09 -480.652499 3.1751 BFGS: 358 11:32:09 -480.827566 3.2001 BFGS: 359 11:32:09 -481.003876 3.2254 BFGS: 360 11:32:09 -481.181439 3.2508 BFGS: 361 11:32:09 -481.360457 3.2832 BFGS: 362 11:32:09 -481.540471 3.3085 BFGS: 363 11:32:09 -481.722129 3.3346 BFGS: 364 11:32:09 -481.905089 3.3608 BFGS: 365 11:32:09 -482.089373 3.3871 BFGS: 366 11:32:09 -482.274980 3.4137 BFGS: 367 11:32:09 -482.461920 3.4404 BFGS: 368 11:32:09 -482.650199 3.4672 BFGS: 369 11:32:09 -482.839828 3.4943 BFGS: 370 11:32:10 -483.030816 3.5215 BFGS: 371 11:32:10 -483.223171 3.5489 BFGS: 372 11:32:10 -483.416905 3.5766 BFGS: 373 11:32:10 -483.612028 3.6044 BFGS: 374 11:32:10 -483.808549 3.6324 BFGS: 375 11:32:10 -484.006481 3.6606 BFGS: 376 11:32:10 -484.205833 3.6889 BFGS: 377 11:32:10 -484.406616 3.7175 BFGS: 378 11:32:10 -484.608842 3.7463 BFGS: 379 11:32:10 -484.812521 3.7753 BFGS: 380 11:32:10 -485.017665 3.8045 BFGS: 381 11:32:10 -485.224285 3.8339 BFGS: 382 11:32:10 -485.432392 3.8635 BFGS: 383 11:32:10 -485.641998 3.8933 BFGS: 384 11:32:11 -485.853375 3.9313 BFGS: 385 11:32:11 -486.066086 3.9612 BFGS: 386 11:32:11 -486.280663 3.9917 BFGS: 387 11:32:11 -486.496773 4.0225 BFGS: 388 11:32:11 -486.714448 4.0534 BFGS: 389 11:32:11 -486.933958 4.0936 BFGS: 390 11:32:11 -487.154832 4.1245 BFGS: 391 11:32:11 -487.377646 4.1562 BFGS: 392 11:32:11 -487.602153 4.1881 BFGS: 393 11:32:11 -487.828237 4.2203 BFGS: 394 11:32:11 -488.055991 4.2527 BFGS: 395 11:32:11 -488.285381 4.2853 BFGS: 396 11:32:11 -488.516443 4.3182 BFGS: 397 11:32:11 -488.749176 4.3513 BFGS: 398 11:32:11 -488.983600 4.3846 BFGS: 399 11:32:12 -489.219723 4.4182 BFGS: 400 11:32:12 -489.457560 4.4520 BFGS: 401 11:32:12 -489.697124 4.4861 BFGS: 402 11:32:12 -489.938427 4.5204 BFGS: 403 11:32:12 -490.181484 4.5550 BFGS: 404 11:32:12 -490.426306 4.5899 BFGS: 405 11:32:12 -490.672909 4.6250 BFGS: 406 11:32:12 -490.921304 4.6603 BFGS: 407 11:32:12 -491.171507 4.6959 BFGS: 408 11:32:12 -491.423530 4.7318 BFGS: 409 11:32:12 -491.677388 4.7679 BFGS: 410 11:32:12 -491.933094 4.8044 BFGS: 411 11:32:12 -492.190663 4.8410 BFGS: 412 11:32:12 -492.450109 4.8780 BFGS: 413 11:32:13 -492.711446 4.9152 BFGS: 414 11:32:13 -492.974689 4.9527 BFGS: 415 11:32:13 -493.239852 4.9905 BFGS: 416 11:32:13 -493.506949 5.0286 BFGS: 417 11:32:13 -493.775996 5.0670 BFGS: 418 11:32:13 -494.047007 5.1056 BFGS: 419 11:32:13 -494.319997 5.1445 BFGS: 420 11:32:13 -494.594981 5.1838 BFGS: 421 11:32:13 -494.871975 5.2233 BFGS: 422 11:32:13 -495.150993 5.2631 BFGS: 423 11:32:13 -495.432052 5.3032 BFGS: 424 11:32:13 -495.715165 5.3436 BFGS: 425 11:32:13 -496.000350 5.3844 BFGS: 426 11:32:13 -496.287621 5.4254 BFGS: 427 11:32:14 -496.576995 5.4667 BFGS: 428 11:32:14 -496.868488 5.5084 BFGS: 429 11:32:14 -497.162114 5.5503 BFGS: 430 11:32:14 -497.457892 5.5926 BFGS: 431 11:32:14 -497.755971 5.6456 BFGS: 432 11:32:14 -498.055286 5.6871 BFGS: 433 11:32:14 -498.358167 5.7305 BFGS: 434 11:32:14 -498.663132 5.7741 BFGS: 435 11:32:14 -498.970354 5.8180 BFGS: 436 11:32:14 -499.279823 5.8623 BFGS: 437 11:32:14 -499.591566 5.9069 BFGS: 438 11:32:14 -499.905592 5.9519 BFGS: 439 11:32:14 -500.221924 5.9971 BFGS: 440 11:32:14 -500.540576 6.0428 BFGS: 441 11:32:15 -500.861566 6.0887 BFGS: 442 11:32:15 -501.184912 6.1351 BFGS: 443 11:32:15 -501.510631 6.1817 BFGS: 444 11:32:15 -501.838740 6.2287 BFGS: 445 11:32:15 -502.169259 6.2761 BFGS: 446 11:32:15 -502.502204 6.3238 BFGS: 447 11:32:15 -502.837594 6.3719 BFGS: 448 11:32:15 -503.175447 6.4204 BFGS: 449 11:32:15 -503.515782 6.4692 BFGS: 450 11:32:15 -503.858617 6.5184 BFGS: 451 11:32:15 -504.203970 6.5680 BFGS: 452 11:32:15 -504.551861 6.6179 BFGS: 453 11:32:15 -504.902308 6.6682 BFGS: 454 11:32:16 -505.255331 6.7189 BFGS: 455 11:32:16 -505.610947 6.7700 BFGS: 456 11:32:16 -505.969310 6.8360 BFGS: 457 11:32:16 -506.329769 6.8866 BFGS: 458 11:32:16 -506.694176 6.9390 BFGS: 459 11:32:16 -507.061070 6.9916 BFGS: 460 11:32:16 -507.430673 7.0446 BFGS: 461 11:32:16 -507.802971 7.0981 BFGS: 462 11:32:16 -508.178000 7.1519 BFGS: 463 11:32:16 -508.555775 7.2062 BFGS: 464 11:32:16 -508.936323 7.2609 BFGS: 465 11:32:16 -509.319661 7.3160 BFGS: 466 11:32:16 -509.705814 7.3715 BFGS: 467 11:32:17 -510.094800 7.4274 BFGS: 468 11:32:17 -510.486643 7.4838 BFGS: 469 11:32:17 -510.881363 7.5405 BFGS: 470 11:32:17 -511.278980 7.5977 BFGS: 471 11:32:17 -511.679517 7.6553 BFGS: 472 11:32:17 -512.082995 7.7133 BFGS: 473 11:32:17 -512.489435 7.7718 BFGS: 474 11:32:17 -512.898858 7.8306 BFGS: 475 11:32:17 -513.311287 7.8900 BFGS: 476 11:32:18 -513.726742 7.9497 BFGS: 477 11:32:18 -514.145246 8.0099 BFGS: 478 11:32:18 -514.566820 8.0705 BFGS: 479 11:32:18 -514.991487 8.1316 BFGS: 480 11:32:18 -515.419486 8.2039 BFGS: 481 11:32:18 -515.850376 8.2656 BFGS: 482 11:32:18 -516.285223 8.3390 BFGS: 483 11:32:18 -516.723106 8.4015 BFGS: 484 11:32:18 -517.164722 8.4651 BFGS: 485 11:32:19 -517.609492 8.5290 BFGS: 486 11:32:19 -518.057526 8.5934 BFGS: 487 11:32:19 -518.508834 8.6582 BFGS: 488 11:32:19 -518.963444 8.7235 BFGS: 489 11:32:19 -519.421378 8.7893 BFGS: 490 11:32:19 -519.882660 8.8555 BFGS: 491 11:32:19 -520.347313 8.9223 BFGS: 492 11:32:19 -520.815362 8.9894 BFGS: 493 11:32:19 -521.286830 9.0571 BFGS: 494 11:32:20 -521.761740 9.1252 BFGS: 495 11:32:20 -522.240116 9.1938 BFGS: 496 11:32:20 -522.721982 9.2629 BFGS: 497 11:32:20 -523.207572 9.3406 BFGS: 498 11:32:20 -523.696722 9.4104 BFGS: 499 11:32:20 -524.189706 9.4810 BFGS: 500 11:32:20 -524.686219 9.5520 BFGS: 501 11:32:20 -525.186336 9.6235 BFGS: 502 11:32:20 -525.690078 9.6955 BFGS: 503 11:32:21 -526.197472 9.7680 BFGS: 504 11:32:21 -526.708545 9.8410 BFGS: 505 11:32:21 -527.223321 9.9144 BFGS: 506 11:32:21 -527.741826 9.9884 BFGS: 507 11:32:21 -528.264085 10.0629 BFGS: 508 11:32:21 -528.790126 10.1390 BFGS: 509 11:32:21 -529.319106 10.2137 BFGS: 510 11:32:21 -529.852931 10.2898 BFGS: 511 11:32:21 -530.390437 10.3662 BFGS: 512 11:32:22 -530.932017 10.4510 BFGS: 513 11:32:22 -531.475405 10.5265 BFGS: 514 11:32:22 -532.025348 10.6046 BFGS: 515 11:32:22 -532.578786 10.6829 BFGS: 516 11:32:22 -533.136259 10.7617 BFGS: 517 11:32:22 -533.697706 10.8410 BFGS: 518 11:32:22 -534.263171 10.9209 BFGS: 519 11:32:22 -534.832675 11.0012 BFGS: 520 11:32:22 -535.406245 11.0820 BFGS: 521 11:32:23 -535.983906 11.1633 BFGS: 522 11:32:23 -536.565682 11.2451 BFGS: 523 11:32:23 -537.151598 11.3273 BFGS: 524 11:32:23 -537.741678 11.4101 BFGS: 525 11:32:23 -538.335946 11.4933 BFGS: 526 11:32:23 -538.934425 11.5770 BFGS: 527 11:32:23 -539.537140 11.6611 BFGS: 528 11:32:23 -540.144113 11.7458 BFGS: 529 11:32:24 -540.755368 11.8309 BFGS: 530 11:32:24 -541.370927 11.9164 BFGS: 531 11:32:24 -541.990814 12.0025 BFGS: 532 11:32:24 -542.615052 12.0889 BFGS: 533 11:32:24 -543.243662 12.1759 BFGS: 534 11:32:24 -543.876667 12.2633 BFGS: 535 11:32:24 -544.514089 12.3511 BFGS: 536 11:32:24 -545.155949 12.4394 BFGS: 537 11:32:24 -545.802270 12.5281 BFGS: 538 11:32:25 -546.453190 12.6334 BFGS: 539 11:32:25 -547.108155 12.7225 BFGS: 540 11:32:25 -547.768796 12.8129 BFGS: 541 11:32:25 -548.433798 12.9034 BFGS: 542 11:32:25 -549.103451 12.9944 BFGS: 543 11:32:25 -549.777686 13.0857 BFGS: 544 11:32:25 -550.456560 13.1775 BFGS: 545 11:32:25 -551.140059 13.2696 BFGS: 546 11:32:25 -551.828860 13.3749 BFGS: 547 11:32:26 -552.521865 13.4677 BFGS: 548 11:32:26 -553.220042 13.5610 BFGS: 549 11:32:26 -553.922870 13.6573 BFGS: 550 11:32:26 -554.630748 13.7747 BFGS: 551 11:32:26 -555.343922 13.8694 BFGS: 552 11:32:26 -556.062179 13.9644 BFGS: 553 11:32:26 -556.785163 14.0598 BFGS: 554 11:32:26 -557.513040 14.1553 BFGS: 555 11:32:26 -558.245709 14.2512 BFGS: 556 11:32:27 -558.983260 14.3472 BFGS: 557 11:32:27 -559.725635 14.4436 BFGS: 558 11:32:27 -560.472897 14.5402 BFGS: 559 11:32:27 -561.225602 14.6532 BFGS: 560 11:32:27 -561.983275 14.7503 BFGS: 561 11:32:27 -562.746005 14.8477 BFGS: 562 11:32:27 -563.513618 14.9453 BFGS: 563 11:32:27 -564.286142 15.0430 BFGS: 564 11:32:27 -565.063591 15.1409 BFGS: 565 11:32:28 -565.845962 15.2389 BFGS: 566 11:32:28 -566.633269 15.3371 BFGS: 567 11:32:28 -567.425510 15.4354 BFGS: 568 11:32:28 -568.222694 15.5337 BFGS: 569 11:32:28 -569.024821 15.6321 BFGS: 570 11:32:28 -569.831896 15.7305 BFGS: 571 11:32:28 -570.643916 15.8290 BFGS: 572 11:32:28 -571.460884 15.9274 BFGS: 573 11:32:29 -572.282797 16.0258 BFGS: 574 11:32:29 -573.109653 16.1242 BFGS: 575 11:32:29 -573.941485 16.2221 BFGS: 576 11:32:29 -574.781927 16.3223 BFGS: 577 11:32:29 -575.622924 16.4198 BFGS: 578 11:32:29 -576.469944 16.5178 BFGS: 579 11:32:29 -577.321437 16.6154 BFGS: 580 11:32:29 -578.178240 16.7190 BFGS: 581 11:32:29 -579.036766 16.8145 BFGS: 582 11:32:29 -579.903896 16.9119 BFGS: 583 11:32:30 -580.774934 17.0084 BFGS: 584 11:32:30 -581.651168 17.1046 BFGS: 585 11:32:30 -582.532026 17.2004 BFGS: 586 11:32:30 -583.417841 17.2958 BFGS: 587 11:32:30 -584.308301 17.3906 BFGS: 588 11:32:30 -585.203629 17.4850 BFGS: 589 11:32:30 -586.103575 17.5788 BFGS: 590 11:32:30 -587.008308 17.6719 BFGS: 591 11:32:30 -587.917615 17.7644 BFGS: 592 11:32:30 -588.831624 17.8562 BFGS: 593 11:32:30 -589.750152 17.9472 BFGS: 594 11:32:30 -590.673292 18.0375 BFGS: 595 11:32:30 -591.600881 18.1268 BFGS: 596 11:32:31 -592.532985 18.2153 BFGS: 597 11:32:31 -593.469455 18.3028 BFGS: 598 11:32:31 -594.410335 18.3892 BFGS: 599 11:32:31 -595.356296 18.4930 BFGS: 600 11:32:31 -596.304108 18.5761 BFGS: 601 11:32:31 -597.259336 18.6595 BFGS: 602 11:32:31 -598.217571 18.7412 BFGS: 603 11:32:31 -599.180455 18.8217 BFGS: 604 11:32:31 -600.146937 18.9007 BFGS: 605 11:32:31 -601.117887 18.9828 BFGS: 606 11:32:31 -602.092208 19.0800 BFGS: 607 11:32:31 -603.071251 19.1546 BFGS: 608 11:32:32 -604.054914 19.2650 BFGS: 609 11:32:32 -605.040642 19.3345 BFGS: 610 11:32:32 -606.033901 19.4043 BFGS: 611 11:32:32 -607.029353 19.4764 BFGS: 612 11:32:32 -608.027604 19.5457 BFGS: 613 11:32:32 -609.030320 19.6087 BFGS: 614 11:32:32 -610.036248 19.6696 BFGS: 615 11:32:32 -611.045072 19.7281 BFGS: 616 11:32:32 -612.056846 19.7841 BFGS: 617 11:32:32 -613.071302 19.8376 BFGS: 618 11:32:32 -614.088463 19.8884 BFGS: 619 11:32:32 -615.108053 19.9365 BFGS: 620 11:32:32 -616.130084 19.9816 BFGS: 621 11:32:33 -617.154264 20.0236 BFGS: 622 11:32:33 -618.180597 20.0626 BFGS: 623 11:32:33 -619.208773 20.0982 BFGS: 624 11:32:33 -620.238794 20.1304 BFGS: 625 11:32:33 -621.270323 20.1590 BFGS: 626 11:32:33 -622.303366 20.1839 BFGS: 627 11:32:33 -623.337557 20.2050 BFGS: 628 11:32:33 -624.372908 20.2221 BFGS: 629 11:32:33 -625.409015 20.2350 BFGS: 630 11:32:33 -626.445906 20.2436 BFGS: 631 11:32:33 -627.483133 20.2477 BFGS: 632 11:32:33 -628.520747 20.2472 BFGS: 633 11:32:34 -629.558256 20.2418 BFGS: 634 11:32:34 -630.595843 20.2315 BFGS: 635 11:32:34 -631.632878 20.2160 BFGS: 636 11:32:34 -632.669507 20.1951 BFGS: 637 11:32:34 -633.705077 20.1686 BFGS: 638 11:32:34 -634.739723 20.1365 BFGS: 639 11:32:34 -635.772752 20.0982 BFGS: 640 11:32:34 -636.804301 20.0538 BFGS: 641 11:32:34 -637.833624 20.0029 BFGS: 642 11:32:34 -638.860866 19.9453 BFGS: 643 11:32:34 -639.885223 19.8808 BFGS: 644 11:32:34 -640.906850 19.8091 BFGS: 645 11:32:34 -641.924880 19.7299 BFGS: 646 11:32:35 -642.939482 19.6431 BFGS: 647 11:32:35 -643.950384 19.5621 BFGS: 648 11:32:35 -644.954964 19.4583 BFGS: 649 11:32:35 -645.957594 19.3473 BFGS: 650 11:32:35 -646.953146 19.2266 BFGS: 651 11:32:35 -647.944111 19.0972 BFGS: 652 11:32:35 -648.928633 18.9718 BFGS: 653 11:32:35 -649.905456 18.8222 BFGS: 654 11:32:35 -650.877783 18.6636 BFGS: 655 11:32:35 -651.840701 18.4936 BFGS: 656 11:32:35 -652.796551 18.3133 BFGS: 657 11:32:35 -653.742850 18.1213 BFGS: 658 11:32:35 -654.680384 17.9178 BFGS: 659 11:32:35 -655.607548 17.7020 BFGS: 660 11:32:35 -656.524533 17.4739 BFGS: 661 11:32:36 -657.430639 17.2593 BFGS: 662 11:32:36 -658.322880 17.0035 BFGS: 663 11:32:36 -659.207447 16.7467 BFGS: 664 11:32:36 -660.074814 16.4632 BFGS: 665 11:32:36 -660.932105 16.1786 BFGS: 666 11:32:36 -661.771547 15.8651 BFGS: 667 11:32:36 -662.599870 15.5573 BFGS: 668 11:32:36 -663.406309 15.2294 BFGS: 669 11:32:36 -664.201047 14.8686 BFGS: 670 11:32:36 -664.976055 14.4894 BFGS: 671 11:32:36 -665.733784 14.0928 BFGS: 672 11:32:36 -666.469920 13.6767 BFGS: 673 11:32:36 -667.186801 13.2419 BFGS: 674 11:32:36 -667.879950 12.7863 BFGS: 675 11:32:36 -668.551792 12.3108 BFGS: 676 11:32:36 -669.197627 11.8271 BFGS: 677 11:32:36 -669.817603 11.3063 BFGS: 678 11:32:36 -670.413688 10.7647 BFGS: 679 11:32:36 -670.980970 10.2111 BFGS: 680 11:32:36 -671.514890 9.6177 BFGS: 681 11:32:36 -672.026129 9.0043 BFGS: 682 11:32:36 -672.499532 8.3608 BFGS: 683 11:32:37 -672.943883 7.6934 BFGS: 684 11:32:37 -673.349526 6.9954 BFGS: 685 11:32:37 -673.721956 6.2915 BFGS: 686 11:32:37 -674.050956 5.5323 BFGS: 687 11:32:37 -674.346512 4.7489 BFGS: 688 11:32:37 -674.595422 3.9286 BFGS: 689 11:32:37 -674.803640 3.0790 BFGS: 690 11:32:37 -674.963759 2.1922 BFGS: 691 11:32:37 -675.077753 2.0810 BFGS: 692 11:32:37 -675.141417 2.1001 BFGS: 693 11:32:37 -675.158966 1.9549 BFGS: 694 11:32:37 -675.166228 1.9842 BFGS: 695 11:32:37 -675.203558 1.7736 BFGS: 696 11:32:37 -675.277503 1.2027 BFGS: 697 11:32:37 -675.363384 0.7431 BFGS: 698 11:32:37 -675.457833 0.8496 BFGS: 699 11:32:37 -675.574135 1.4692 BFGS: 700 11:32:37 -675.741134 1.8762 BFGS: 701 11:32:37 -675.934071 1.7759 BFGS: 702 11:32:37 -676.127882 1.3857 BFGS: 703 11:32:38 -676.289458 0.6686 BFGS: 704 11:32:38 -676.376589 0.1931 BFGS: 705 11:32:38 -676.460758 0.2203 BFGS: 706 11:32:38 -676.600185 0.2718 BFGS: 707 11:32:38 -676.835565 0.3999 BFGS: 708 11:32:38 -677.207454 0.5520 BFGS: 709 11:32:38 -677.748299 0.7385 BFGS: 710 11:32:38 -678.490255 0.9547 BFGS: 711 11:32:38 -679.459325 1.1943 BFGS: 712 11:32:38 -680.677374 1.4521 BFGS: 713 11:32:38 -682.161482 1.7242 BFGS: 714 11:32:38 -683.925323 2.0050 BFGS: 715 11:32:38 -685.979943 2.2919 BFGS: 716 11:32:38 -688.331175 2.5766 BFGS: 717 11:32:38 -690.984135 2.8623 BFGS: 718 11:32:38 -693.940892 3.2305 BFGS: 719 11:32:38 -697.197495 3.7049 BFGS: 720 11:32:38 -700.752267 4.2115 BFGS: 721 11:32:39 -704.509612 4.7294 BFGS: 722 11:32:39 -708.346540 5.2384 BFGS: 723 11:32:39 -712.240891 5.7353 BFGS: 724 11:32:39 -716.176026 6.2256 BFGS: 725 11:32:39 -720.185411 6.7009 BFGS: 726 11:32:39 -724.164787 7.1500 BFGS: 727 11:32:39 -728.141306 7.5787 BFGS: 728 11:32:39 -732.103211 7.9857 BFGS: 729 11:32:39 -736.061279 8.3735 BFGS: 730 11:32:39 -740.000414 8.7402 BFGS: 731 11:32:39 -743.911720 9.0997 BFGS: 732 11:32:40 -747.907372 9.4383 BFGS: 733 11:32:40 -751.817559 9.7476 BFGS: 734 11:32:40 -755.660794 10.0303 BFGS: 735 11:32:40 -759.522505 10.2992 BFGS: 736 11:32:40 -763.779030 10.5987 BFGS: 737 11:32:40 -768.581916 11.1379 BFGS: 738 11:32:40 -771.279224 11.2315 BFGS: 739 11:32:40 -773.736125 11.2893 BFGS: 740 11:32:40 -776.062448 11.3331 BFGS: 741 11:32:40 -778.235109 11.3619 BFGS: 742 11:32:40 -780.269616 11.3789 BFGS: 743 11:32:41 -782.179390 11.3867 BFGS: 744 11:32:41 -783.989445 11.3887 BFGS: 745 11:32:41 -785.717654 11.3870 BFGS: 746 11:32:41 -787.385974 11.3842 BFGS: 747 11:32:41 -789.078176 11.3830 BFGS: 748 11:32:41 -790.667434 11.3742 BFGS: 749 11:32:41 -792.392406 11.3739 BFGS: 750 11:32:41 -793.919984 11.3594 BFGS: 751 11:32:41 -795.589266 11.3538 BFGS: 752 11:32:41 -797.132653 11.3388 BFGS: 753 11:32:41 -798.731431 11.3267 BFGS: 754 11:32:42 -800.271865 11.3099 BFGS: 755 11:32:42 -801.831716 11.2933 BFGS: 756 11:32:42 -803.356576 11.2736 BFGS: 757 11:32:42 -804.889394 11.2534 BFGS: 758 11:32:42 -806.395506 11.2369 BFGS: 759 11:32:42 -807.880726 11.2102 BFGS: 760 11:32:42 -809.391406 11.1853 BFGS: 761 11:32:42 -810.858638 11.1568 BFGS: 762 11:32:42 -812.353882 11.1288 BFGS: 763 11:32:42 -813.796525 11.0965 BFGS: 764 11:32:43 -815.282425 11.0656 BFGS: 765 11:32:43 -816.694115 11.0291 BFGS: 766 11:32:43 -818.180471 10.9959 BFGS: 767 11:32:43 -819.553108 10.9547 BFGS: 768 11:32:43 -821.046681 10.9220 BFGS: 769 11:32:43 -822.386248 10.8763 BFGS: 770 11:32:43 -823.863449 10.8375 BFGS: 771 11:32:43 -825.197266 10.7964 BFGS: 772 11:32:43 -826.586315 10.7497 BFGS: 773 11:32:44 -827.957035 10.7061 BFGS: 774 11:32:44 -829.297339 10.6534 BFGS: 775 11:32:44 -830.678315 10.6024 BFGS: 776 11:32:44 -831.999869 10.5466 BFGS: 777 11:32:44 -833.364253 10.4918 BFGS: 778 11:32:44 -834.661261 10.4318 BFGS: 779 11:32:44 -836.012244 10.3735 BFGS: 780 11:32:44 -837.280827 10.3090 BFGS: 781 11:32:44 -838.621383 10.2527 BFGS: 782 11:32:44 -839.835391 10.1889 BFGS: 783 11:32:45 -841.166758 10.1242 BFGS: 784 11:32:45 -842.386850 10.0515 BFGS: 785 11:32:45 -843.681152 9.9815 BFGS: 786 11:32:45 -844.899401 9.9180 BFGS: 787 11:32:45 -846.136298 9.8397 BFGS: 788 11:32:45 -847.346994 9.7601 BFGS: 789 11:32:45 -848.563811 9.6793 BFGS: 790 11:32:45 -849.750145 9.5953 BFGS: 791 11:32:45 -850.943675 9.5224 BFGS: 792 11:32:45 -852.084471 9.4321 BFGS: 793 11:32:46 -853.274836 9.3438 BFGS: 794 11:32:46 -854.387735 9.2495 BFGS: 795 11:32:46 -855.558853 9.1569 BFGS: 796 11:32:46 -856.639223 9.0575 BFGS: 797 11:32:46 -857.787573 8.9604 BFGS: 798 11:32:46 -858.839089 8.8614 BFGS: 799 11:32:46 -859.953416 8.7586 BFGS: 800 11:32:46 -860.994153 8.6524 BFGS: 801 11:32:46 -862.066714 8.5443 BFGS: 802 11:32:47 -863.076906 8.4310 BFGS: 803 11:32:47 -864.119169 8.3182 BFGS: 804 11:32:47 -865.098899 8.1998 BFGS: 805 11:32:47 -866.110055 8.0820 BFGS: 806 11:32:47 -867.057645 7.9584 BFGS: 807 11:32:47 -868.037321 7.8453 BFGS: 808 11:32:47 -868.943383 7.7154 BFGS: 809 11:32:47 -869.898042 7.5879 BFGS: 810 11:32:47 -870.775274 7.4536 BFGS: 811 11:32:47 -871.690874 7.3205 BFGS: 812 11:32:48 -872.537941 7.1810 BFGS: 813 11:32:48 -873.412796 7.0422 BFGS: 814 11:32:48 -874.228411 6.8976 BFGS: 815 11:32:48 -875.062486 6.7530 BFGS: 816 11:32:48 -875.844385 6.6030 BFGS: 817 11:32:48 -876.638058 6.4528 BFGS: 818 11:32:48 -877.383888 6.2974 BFGS: 819 11:32:48 -878.137792 6.1475 BFGS: 820 11:32:48 -878.846502 5.9857 BFGS: 821 11:32:48 -879.559367 5.8265 BFGS: 822 11:32:49 -880.226095 5.6631 BFGS: 823 11:32:49 -880.900111 5.4956 BFGS: 824 11:32:49 -881.525868 5.3230 BFGS: 825 11:32:49 -882.160306 5.1600 BFGS: 826 11:32:49 -882.739192 4.9804 BFGS: 827 11:32:49 -883.334544 4.8026 BFGS: 828 11:32:49 -883.872222 4.6178 BFGS: 829 11:32:49 -884.420781 4.4339 BFGS: 830 11:32:49 -884.916235 4.2433 BFGS: 831 11:32:49 -885.416049 4.0532 BFGS: 832 11:32:50 -885.868474 3.8570 BFGS: 833 11:32:50 -886.318587 3.6607 BFGS: 834 11:32:50 -886.726549 3.4654 BFGS: 835 11:32:50 -887.123810 3.2621 BFGS: 836 11:32:50 -887.488172 3.0550 BFGS: 837 11:32:50 -887.836494 2.8463 BFGS: 838 11:32:50 -888.151752 2.6329 BFGS: 839 11:32:50 -888.449760 2.4182 BFGS: 840 11:32:50 -888.714494 2.1986 BFGS: 841 11:32:50 -888.961256 1.9781 BFGS: 842 11:32:51 -889.174032 1.7522 BFGS: 843 11:32:51 -889.369630 1.5408 BFGS: 844 11:32:51 -889.529732 1.3112 BFGS: 845 11:32:51 -889.673274 1.0796 BFGS: 846 11:32:51 -889.780232 0.8408 BFGS: 847 11:32:51 -889.867930 0.6054 BFGS: 848 11:32:51 -889.921222 0.3600 BFGS: 849 11:32:51 -889.950473 0.1210 BFGS: 850 11:32:51 -889.953372 0.1004 BFGS: 851 11:32:52 -889.953703 0.0198 BFGS: 852 11:32:52 -889.953718 0.0013 BFGS: 853 11:32:52 -889.953718 0.0006 BFGS: 854 11:32:52 -889.953718 0.0002 BFGS: 855 11:32:52 -889.953718 0.0000 BFGS: 856 11:32:52 -889.953718 0.0000 BFGS: 857 11:32:52 -889.953718 0.0000 BFGS: 858 11:32:52 -889.953718 0.0000 BFGS: 859 11:32:52 -889.953718 0.0000 Minimization converged after 859 steps. Maximum force component: 9.401104547953514e-10 eV/Angstrom Maximum stress component: 2.4606040983432135e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [9.89401651e-02 5.45092274e-33 0.00000000e+00] [1.00000000e+00 9.89401651e-02 0.00000000e+00] [9.01059835e-01 9.01059835e-01 4.38788643e-17] [7.65606832e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.32273498e-01 3.33333333e-01] [5.67726502e-01 2.34393168e-01 3.33333333e-01] [4.32273498e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 7.65606832e-01 6.66666667e-01] [2.34393168e-01 5.67726502e-01 6.66666667e-01] [9.01059835e-01 2.28938755e-32 2.62427773e-32] [1.00000000e+00 9.01059835e-01 4.38788643e-17] [9.89401651e-02 9.89401651e-02 0.00000000e+00] [5.67726502e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 2.34393168e-01 3.33333333e-01] [7.65606832e-01 4.32273498e-01 3.33333333e-01] [2.34393168e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 5.67726502e-01 6.66666667e-01] [4.32273498e-01 7.65606832e-01 6.66666667e-01] [5.71989719e-01 4.28010281e-01 8.26613548e-01] [5.71989719e-01 1.43979438e-01 8.26613548e-01] [8.56020562e-01 4.28010281e-01 8.26613548e-01] [4.28010281e-01 5.71989719e-01 1.73386452e-01] [1.43979438e-01 5.71989719e-01 1.73386452e-01] [4.28010281e-01 8.56020562e-01 1.73386452e-01] [2.38656385e-01 7.61343615e-01 1.59946882e-01] [2.38656385e-01 4.77312771e-01 1.59946882e-01] [5.22687229e-01 7.61343615e-01 1.59946882e-01] [9.46769479e-02 9.05323052e-01 5.06719785e-01] [8.10646104e-01 9.05323052e-01 5.06719785e-01] [9.46769479e-02 1.89353896e-01 5.06719785e-01] [9.05323052e-01 9.46769479e-02 4.93280215e-01] [9.05323052e-01 8.10646104e-01 4.93280215e-01] [1.89353896e-01 9.46769479e-02 4.93280215e-01] [7.61343615e-01 2.38656385e-01 8.40053118e-01] [4.77312771e-01 2.38656385e-01 8.40053118e-01] [7.61343615e-01 5.22687229e-01 8.40053118e-01]] cellpar = Cell([[13.055388684864104, 1.1279760406651672e-16, -1.4576056143669814e-17], [-6.527694342432052, 11.306298257372132, 5.966483341438387e-17], [-4.715402996686376e-18, 1.6534482210331842e-16, 2.5245799755630554]]) forces = [[ 9.15456510e-30 1.58561719e-29 5.66483184e-29] [-1.71648096e-29 -1.98202148e-30 4.24862388e-29] [-1.71648096e-29 -5.94606445e-30 -7.08103980e-29] [ 1.37318476e-29 1.98202148e-30 1.34539756e-28] [-1.08710461e-29 -1.68471826e-29 -7.96616978e-30] [-3.43296191e-30 5.94606445e-30 3.36349391e-29] [ 9.15456510e-30 1.58561719e-29 5.66483184e-29] [-1.83091302e-29 2.62440386e-45 4.24862388e-29] [-1.37318476e-29 -7.92808594e-30 -7.08103980e-29] [-9.15456510e-29 1.26849375e-28 -7.08103980e-30] [ 2.74636953e-29 1.58561719e-29 4.27916317e-47] [-9.15456510e-30 1.58561719e-29 8.36751191e-47] [ 1.83091302e-29 2.53698750e-28 -7.08103980e-30] [-3.69329486e-28 8.81999560e-29 -2.47836393e-29] [-1.46473042e-28 -4.04810978e-45 -4.24862388e-29] [-1.09854781e-28 1.26849375e-28 7.10284440e-46] [ 7.32365208e-29 6.32758187e-46 -8.17669749e-47] [-1.83091302e-29 3.17123437e-29 1.67350238e-46] [ 6.14744843e-10 5.12107645e-27 -6.93430222e-28] [-3.07372422e-10 5.32384651e-10 2.80238328e-27] [-3.07372422e-10 -5.32384651e-10 -2.12311513e-27] [ 6.14744843e-10 5.43819989e-27 -6.82808662e-28] [-3.07372422e-10 5.32384651e-10 2.80592380e-27] [-3.07372422e-10 -5.32384651e-10 -2.11426383e-27] [ 6.14744843e-10 5.18450114e-27 -6.93430222e-28] [-3.07372422e-10 5.32384651e-10 2.79530224e-27] [-3.07372422e-10 -5.32384651e-10 -2.13727721e-27] [-6.14744843e-10 -5.37477520e-27 6.88119442e-28] [ 3.07372422e-10 -5.32384651e-10 -2.80592380e-27] [ 3.07372422e-10 5.32384651e-10 2.12665565e-27] [-6.14744843e-10 -5.24792583e-27 7.09362561e-28] [ 3.07372422e-10 -5.32384651e-10 -2.78114016e-27] [ 3.07372422e-10 5.32384651e-10 2.13019617e-27] [-6.14744843e-10 -5.43819989e-27 6.79268142e-28] [ 3.07372422e-10 -5.32384651e-10 -2.78822120e-27] [ 3.07372422e-10 5.32384651e-10 2.13639208e-27] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [ 1.27013175e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 1.26092241e-25 -9.40110455e-10 4.29796626e-10] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-1.26092241e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [-4.26447033e-26 -9.40110455e-10 4.29796626e-10] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-1.26092241e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 4.17237686e-26 -9.40110455e-10 4.29796626e-10]] stress = [ 8.72175235e-11 8.72175235e-11 2.46060410e-10 -6.56746718e-27 5.36227801e-28 -1.51987665e-26] energy per atom = -16.480624411412276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0