element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:04 -242.465572 38.5787 BFGS: 1 16:26:04 -257.936951 35.8111 BFGS: 2 16:26:04 -263.292793 34.4414 BFGS: 3 16:26:04 -266.407987 34.8747 BFGS: 4 16:26:04 -268.322395 33.9432 BFGS: 5 16:26:04 -269.903536 31.5685 BFGS: 6 16:26:04 -271.831492 30.6897 BFGS: 7 16:26:04 -273.486389 31.3651 BFGS: 8 16:26:04 -274.489282 29.1672 BFGS: 9 16:26:04 -276.160801 28.4159 BFGS: 10 16:26:04 -277.553389 27.7249 BFGS: 11 16:26:04 -278.745426 27.0849 BFGS: 12 16:26:04 -279.784993 26.4900 BFGS: 13 16:26:04 -280.704818 25.9366 BFGS: 14 16:26:04 -281.523830 25.4217 BFGS: 15 16:26:04 -282.255850 24.9431 BFGS: 16 16:26:04 -282.910533 24.4985 BFGS: 17 16:26:04 -283.494510 24.0857 BFGS: 18 16:26:04 -284.013466 23.7024 BFGS: 19 16:26:04 -284.472377 23.3462 BFGS: 20 16:26:04 -284.875842 23.0147 BFGS: 21 16:26:04 -285.227988 22.7057 BFGS: 22 16:26:04 -285.533598 22.4168 BFGS: 23 16:26:04 -285.796256 22.1460 BFGS: 24 16:26:04 -286.019779 21.9974 BFGS: 25 16:26:04 -286.206940 21.8664 BFGS: 26 16:26:04 -286.361891 21.7298 BFGS: 27 16:26:04 -286.486810 21.5881 BFGS: 28 16:26:04 -286.584413 21.4419 BFGS: 29 16:26:04 -286.657035 21.2920 BFGS: 30 16:26:04 -286.707064 21.1386 BFGS: 31 16:26:04 -286.735881 20.9825 BFGS: 32 16:26:04 -286.745746 20.8239 BFGS: 33 16:26:04 -286.737761 20.6633 BFGS: 34 16:26:04 -286.713333 20.5010 BFGS: 35 16:26:04 -286.673868 20.3374 BFGS: 36 16:26:04 -286.620369 20.1727 BFGS: 37 16:26:04 -286.553798 20.0072 BFGS: 38 16:26:04 -286.475058 19.8410 BFGS: 39 16:26:04 -286.384453 19.4951 BFGS: 40 16:26:04 -286.338969 19.3294 BFGS: 41 16:26:04 -286.279410 19.1631 BFGS: 42 16:26:04 -286.206902 18.9964 BFGS: 43 16:26:04 -286.122493 18.8295 BFGS: 44 16:26:04 -286.026976 18.6626 BFGS: 45 16:26:04 -285.921197 18.4958 BFGS: 46 16:26:04 -285.805575 18.3294 BFGS: 47 16:26:04 -285.681077 18.1632 BFGS: 48 16:26:04 -285.548138 17.9976 BFGS: 49 16:26:04 -285.407219 17.8326 BFGS: 50 16:26:04 -285.258766 17.6682 BFGS: 51 16:26:04 -285.103254 17.5044 BFGS: 52 16:26:04 -284.940672 17.3415 BFGS: 53 16:26:04 -284.772041 17.1793 BFGS: 54 16:26:04 -284.597357 17.0180 BFGS: 55 16:26:04 -284.416927 16.8575 BFGS: 56 16:26:04 -284.230603 16.6980 BFGS: 57 16:26:04 -284.039058 16.5631 BFGS: 58 16:26:04 -283.842869 16.4407 BFGS: 59 16:26:04 -283.641891 16.3190 BFGS: 60 16:26:04 -283.436030 16.1980 BFGS: 61 16:26:04 -283.226066 16.0778 BFGS: 62 16:26:04 -283.011941 15.9581 BFGS: 63 16:26:04 -282.793405 15.8391 BFGS: 64 16:26:04 -282.571339 15.9816 BFGS: 65 16:26:04 -282.285077 15.5962 BFGS: 66 16:26:04 -282.065054 15.4765 BFGS: 67 16:26:04 -281.839009 15.3577 BFGS: 68 16:26:04 -281.608235 15.2398 BFGS: 69 16:26:04 -281.372734 15.1227 BFGS: 70 16:26:04 -281.132558 15.0062 BFGS: 71 16:26:04 -280.888646 14.8904 BFGS: 72 16:26:04 -280.640934 14.7752 BFGS: 73 16:26:04 -280.389677 14.6606 BFGS: 74 16:26:04 -280.135004 14.5466 BFGS: 75 16:26:04 -279.877075 14.4331 BFGS: 76 16:26:04 -279.616152 14.3202 BFGS: 77 16:26:04 -279.351955 14.2079 BFGS: 78 16:26:04 -279.085281 14.0961 BFGS: 79 16:26:04 -278.815765 13.9848 BFGS: 80 16:26:04 -278.543777 13.8742 BFGS: 81 16:26:04 -278.269390 13.7640 BFGS: 82 16:26:04 -277.992779 13.9497 BFGS: 83 16:26:04 -277.654786 13.5377 BFGS: 84 16:26:04 -277.388143 13.4266 BFGS: 85 16:26:04 -277.116830 13.3164 BFGS: 86 16:26:04 -276.841144 13.2070 BFGS: 87 16:26:04 -276.561134 13.0983 BFGS: 88 16:26:04 -276.277818 12.9904 BFGS: 89 16:26:04 -275.991261 12.8830 BFGS: 90 16:26:04 -275.701629 12.7763 BFGS: 91 16:26:04 -275.409011 12.6701 BFGS: 92 16:26:04 -275.114093 12.8733 BFGS: 93 16:26:04 -274.759283 12.4520 BFGS: 94 16:26:04 -274.477374 12.3453 BFGS: 95 16:26:04 -274.189281 12.5510 BFGS: 96 16:26:04 -273.838079 12.1269 BFGS: 97 16:26:04 -273.561270 12.0208 BFGS: 98 16:26:04 -273.277308 11.9155 BFGS: 99 16:26:04 -272.986860 11.8110 BFGS: 100 16:26:04 -272.690486 11.7072 BFGS: 101 16:26:04 -272.389154 11.6039 BFGS: 102 16:26:04 -272.083532 11.8182 BFGS: 103 16:26:04 -271.715891 11.3919 BFGS: 104 16:26:04 -271.424494 11.2890 BFGS: 105 16:26:04 -271.125616 11.1869 BFGS: 106 16:26:04 -270.820487 11.0854 BFGS: 107 16:26:04 -270.509628 10.9844 BFGS: 108 16:26:04 -270.193658 10.8840 BFGS: 109 16:26:04 -269.872959 10.6659 BFGS: 110 16:26:04 -269.575620 10.5681 BFGS: 111 16:26:05 -269.272666 10.4708 BFGS: 112 16:26:05 -268.964117 10.3739 BFGS: 113 16:26:05 -268.651286 10.2776 BFGS: 114 16:26:05 -268.334148 10.1818 BFGS: 115 16:26:05 -268.012910 10.0864 BFGS: 116 16:26:05 -267.688127 9.9916 BFGS: 117 16:26:05 -267.359542 9.8973 BFGS: 118 16:26:05 -267.027909 9.8036 BFGS: 119 16:26:05 -266.692993 9.7104 BFGS: 120 16:26:05 -266.355800 9.6178 BFGS: 121 16:26:05 -266.015977 9.5258 BFGS: 122 16:26:05 -265.673660 9.4344 BFGS: 123 16:26:05 -265.329049 9.3436 BFGS: 124 16:26:05 -264.982309 9.2534 BFGS: 125 16:26:05 -264.633502 9.1638 BFGS: 126 16:26:05 -264.282758 9.0749 BFGS: 127 16:26:05 -263.930239 8.9866 BFGS: 128 16:26:05 -263.576036 8.8990 BFGS: 129 16:26:05 -263.220213 8.8121 BFGS: 130 16:26:05 -262.862877 8.7258 BFGS: 131 16:26:05 -262.504161 8.6402 BFGS: 132 16:26:05 -262.144079 8.5552 BFGS: 133 16:26:05 -261.782778 8.4710 BFGS: 134 16:26:05 -261.420086 8.3874 BFGS: 135 16:26:05 -261.056478 8.3045 BFGS: 136 16:26:05 -260.691798 8.2223 BFGS: 137 16:26:05 -260.326138 8.1407 BFGS: 138 16:26:05 -259.959528 8.0599 BFGS: 139 16:26:05 -259.592099 7.9798 BFGS: 140 16:26:05 -259.223800 7.9003 BFGS: 141 16:26:05 -258.854762 7.8215 BFGS: 142 16:26:05 -258.484954 7.7435 BFGS: 143 16:26:05 -258.114380 7.6660 BFGS: 144 16:26:05 -257.743319 7.5893 BFGS: 145 16:26:05 -257.371342 7.5133 BFGS: 146 16:26:05 -256.999186 7.4379 BFGS: 147 16:26:05 -256.626427 7.3632 BFGS: 148 16:26:05 -256.253219 7.2892 BFGS: 149 16:26:05 -255.879614 7.2159 BFGS: 150 16:26:05 -255.505394 7.1432 BFGS: 151 16:26:05 -255.130985 7.0712 BFGS: 152 16:26:05 -254.756240 6.9998 BFGS: 153 16:26:05 -254.381162 6.9291 BFGS: 154 16:26:05 -254.005790 6.8591 BFGS: 155 16:26:05 -253.630186 6.7897 BFGS: 156 16:26:05 -253.254207 6.7209 BFGS: 157 16:26:05 -252.878149 6.6528 BFGS: 158 16:26:05 -252.501935 6.5853 BFGS: 159 16:26:05 -252.125531 6.5185 BFGS: 160 16:26:05 -251.748990 6.4522 BFGS: 161 16:26:05 -251.372357 6.3867 BFGS: 162 16:26:05 -250.995492 6.3216 BFGS: 163 16:26:05 -250.618691 6.2573 BFGS: 164 16:26:05 -250.241721 6.1935 BFGS: 165 16:26:05 -249.864314 6.1303 BFGS: 166 16:26:05 -249.487424 6.0678 BFGS: 167 16:26:05 -249.110534 6.0058 BFGS: 168 16:26:05 -248.733549 5.9445 BFGS: 169 16:26:05 -248.356741 5.8837 BFGS: 170 16:26:05 -247.979974 5.8235 BFGS: 171 16:26:05 -247.603198 5.7639 BFGS: 172 16:26:05 -247.226601 5.7049 BFGS: 173 16:26:05 -246.850111 5.6464 BFGS: 174 16:26:05 -246.473757 5.5885 BFGS: 175 16:26:05 -246.097517 5.5311 BFGS: 176 16:26:05 -245.721402 5.4743 BFGS: 177 16:26:05 -245.345472 5.4181 BFGS: 178 16:26:05 -244.969728 5.3624 BFGS: 179 16:26:05 -244.594166 5.3072 BFGS: 180 16:26:05 -244.218807 5.2525 BFGS: 181 16:26:05 -243.843649 5.1984 BFGS: 182 16:26:05 -243.468497 5.1448 BFGS: 183 16:26:05 -243.093835 5.0917 BFGS: 184 16:26:05 -242.719016 4.9479 BFGS: 185 16:26:05 -242.358161 4.8166 BFGS: 186 16:26:05 -242.009025 4.7664 BFGS: 187 16:26:05 -241.659373 4.7166 BFGS: 188 16:26:05 -241.309565 4.7779 BFGS: 189 16:26:05 -240.944067 4.7282 BFGS: 190 16:26:05 -240.578086 4.5686 BFGS: 191 16:26:05 -240.228758 4.5207 BFGS: 192 16:26:05 -239.878737 4.4732 BFGS: 193 16:26:05 -239.528251 4.5363 BFGS: 194 16:26:05 -239.162209 4.3787 BFGS: 195 16:26:05 -238.812396 4.3324 BFGS: 196 16:26:05 -238.462461 4.3966 BFGS: 197 16:26:05 -238.096500 4.2405 BFGS: 198 16:26:05 -237.747009 4.1955 BFGS: 199 16:26:05 -237.396608 4.1510 BFGS: 200 16:26:05 -237.045138 4.1067 BFGS: 201 16:26:06 -236.693240 3.9245 BFGS: 202 16:26:06 -236.361013 3.8834 BFGS: 203 16:26:06 -236.027338 3.8427 BFGS: 204 16:26:06 -235.692369 3.8024 BFGS: 205 16:26:06 -235.356596 3.9178 BFGS: 206 16:26:06 -234.999459 3.7216 BFGS: 207 16:26:06 -234.664194 3.6822 BFGS: 208 16:26:06 -234.327578 3.6432 BFGS: 209 16:26:06 -233.989618 3.6044 BFGS: 210 16:26:06 -233.650427 3.5660 BFGS: 211 16:26:06 -233.310117 3.5278 BFGS: 212 16:26:06 -232.968545 3.4900 BFGS: 213 16:26:06 -232.626323 3.4525 BFGS: 214 16:26:06 -232.283292 3.4153 BFGS: 215 16:26:06 -231.939511 3.3783 BFGS: 216 16:26:06 -231.595022 3.3417 BFGS: 217 16:26:06 -231.249945 3.3054 BFGS: 218 16:26:06 -230.904299 3.2693 BFGS: 219 16:26:06 -230.558443 3.3829 BFGS: 220 16:26:06 -230.193815 3.1973 BFGS: 221 16:26:06 -229.849063 3.1621 BFGS: 222 16:26:06 -229.503469 3.1273 BFGS: 223 16:26:06 -229.157363 3.2402 BFGS: 224 16:26:06 -228.792716 3.0576 BFGS: 225 16:26:06 -228.447227 3.0236 BFGS: 226 16:26:06 -228.100791 2.9898 BFGS: 227 16:26:06 -227.753724 3.1020 BFGS: 228 16:26:06 -227.388368 2.9224 BFGS: 229 16:26:06 -227.041566 2.8895 BFGS: 230 16:26:06 -226.693793 2.8569 BFGS: 231 16:26:06 -226.345271 2.9683 BFGS: 232 16:26:06 -225.978832 2.7916 BFGS: 233 16:26:06 -225.630361 2.7598 BFGS: 234 16:26:06 -225.281041 2.8706 BFGS: 235 16:26:06 -224.913682 2.5186 BFGS: 236 16:26:06 -224.587846 2.6659 BFGS: 237 16:26:06 -224.238267 2.7270 BFGS: 238 16:26:06 -223.876722 2.4273 BFGS: 239 16:26:06 -223.549507 2.5744 BFGS: 240 16:26:06 -223.198132 2.3682 BFGS: 241 16:26:06 -222.868756 2.3394 BFGS: 242 16:26:06 -222.537341 2.3108 BFGS: 243 16:26:06 -222.204322 2.4574 BFGS: 244 16:26:06 -221.847792 2.4280 BFGS: 245 16:26:06 -221.489476 2.2243 BFGS: 246 16:26:06 -221.152762 2.1964 BFGS: 247 16:26:06 -220.814393 2.1686 BFGS: 248 16:26:06 -220.474496 2.1411 BFGS: 249 16:26:06 -220.132763 2.2592 BFGS: 250 16:26:06 -219.773004 2.0859 BFGS: 251 16:26:06 -219.429886 2.0589 BFGS: 252 16:26:06 -219.085455 2.0320 BFGS: 253 16:26:06 -218.739703 2.0053 BFGS: 254 16:26:06 -218.392999 1.9789 BFGS: 255 16:26:06 -218.045314 1.9526 BFGS: 256 16:26:06 -217.696734 1.9265 BFGS: 257 16:26:06 -217.347360 1.9005 BFGS: 258 16:26:06 -216.997145 1.8747 BFGS: 259 16:26:06 -216.646865 2.0193 BFGS: 260 16:26:06 -216.275047 1.8232 BFGS: 261 16:26:06 -215.922877 1.7979 BFGS: 262 16:26:06 -215.569823 1.7729 BFGS: 263 16:26:06 -215.217018 1.9169 BFGS: 264 16:26:06 -214.842827 1.7227 BFGS: 265 16:26:06 -214.487894 1.6982 BFGS: 266 16:26:06 -214.132465 1.6738 BFGS: 267 16:26:06 -213.777148 1.8172 BFGS: 268 16:26:06 -213.400416 1.7443 BFGS: 269 16:26:06 -213.030519 1.7676 BFGS: 270 16:26:06 -212.653226 1.6934 BFGS: 271 16:26:06 -212.282516 1.5528 BFGS: 272 16:26:06 -211.923997 1.5295 BFGS: 273 16:26:06 -211.564837 1.6193 BFGS: 274 16:26:06 -211.193953 1.6482 BFGS: 275 16:26:06 -210.815788 1.4599 BFGS: 276 16:26:06 -210.456028 1.4374 BFGS: 277 16:26:06 -210.096223 1.4150 BFGS: 278 16:26:06 -209.736429 1.3929 BFGS: 279 16:26:06 -209.376703 1.3709 BFGS: 280 16:26:06 -209.017100 1.3492 BFGS: 281 16:26:06 -208.657654 1.3277 BFGS: 282 16:26:06 -208.298418 1.3063 BFGS: 283 16:26:06 -207.939427 1.2852 BFGS: 284 16:26:06 -207.580221 1.3636 BFGS: 285 16:26:06 -207.213535 1.2434 BFGS: 286 16:26:06 -206.854636 1.2228 BFGS: 287 16:26:06 -206.497324 1.2025 BFGS: 288 16:26:06 -206.141589 1.1825 BFGS: 289 16:26:06 -205.787450 1.1627 BFGS: 290 16:26:06 -205.434885 1.1432 BFGS: 291 16:26:06 -205.083696 1.1239 BFGS: 292 16:26:06 -204.734190 1.1049 BFGS: 293 16:26:06 -204.386356 1.0862 BFGS: 294 16:26:06 -204.040113 1.0677 BFGS: 295 16:26:06 -203.695421 1.0495 BFGS: 296 16:26:06 -203.352314 1.0315 BFGS: 297 16:26:06 -203.010750 1.0137 BFGS: 298 16:26:06 -202.670621 0.9962 BFGS: 299 16:26:06 -202.332191 0.9789 BFGS: 300 16:26:06 -201.995312 0.9618 BFGS: 301 16:26:06 -201.659969 0.9450 BFGS: 302 16:26:06 -201.326188 0.9284 BFGS: 303 16:26:06 -200.993742 0.9119 BFGS: 304 16:26:06 -200.662931 0.8957 BFGS: 305 16:26:06 -200.333720 0.8798 BFGS: 306 16:26:06 -200.006038 0.8640 BFGS: 307 16:26:06 -199.679857 0.8484 BFGS: 308 16:26:06 -199.355192 0.8331 BFGS: 309 16:26:06 -199.031635 0.8910 BFGS: 310 16:26:06 -198.706911 0.8029 BFGS: 311 16:26:06 -198.388490 0.8596 BFGS: 312 16:26:06 -198.068931 0.7737 BFGS: 313 16:26:06 -197.755699 0.7592 BFGS: 314 16:26:06 -197.444093 0.7452 BFGS: 315 16:26:06 -197.133557 0.7991 BFGS: 316 16:26:07 -196.821815 0.7176 BFGS: 317 16:26:07 -196.516533 0.7041 BFGS: 318 16:26:07 -196.212596 0.7128 BFGS: 319 16:26:07 -195.909045 0.6000 BFGS: 320 16:26:07 -195.615617 0.5871 BFGS: 321 16:26:07 -195.323516 0.5743 BFGS: 322 16:26:07 -195.032749 0.5618 BFGS: 323 16:26:07 -194.743310 0.5506 BFGS: 324 16:26:07 -194.454763 0.6310 BFGS: 325 16:26:07 -194.164218 0.5312 BFGS: 326 16:26:07 -193.883464 0.5216 BFGS: 327 16:26:07 -193.603937 0.5122 BFGS: 328 16:26:07 -193.325640 0.5028 BFGS: 329 16:26:07 -193.048560 0.4936 BFGS: 330 16:26:07 -192.772409 0.4844 BFGS: 331 16:26:07 -192.497757 0.4753 BFGS: 332 16:26:07 -192.224320 0.4664 BFGS: 333 16:26:07 -191.951702 0.5250 BFGS: 334 16:26:07 -191.677194 0.4488 BFGS: 335 16:26:07 -191.412146 0.4401 BFGS: 336 16:26:07 -191.148212 0.4316 BFGS: 337 16:26:07 -190.885390 0.4231 BFGS: 338 16:26:07 -190.623680 0.4147 BFGS: 339 16:26:07 -190.362646 0.4700 BFGS: 340 16:26:07 -190.099816 0.3982 BFGS: 341 16:26:07 -189.846114 0.3901 BFGS: 342 16:26:07 -189.593436 0.3820 BFGS: 343 16:26:07 -189.341790 0.3740 BFGS: 344 16:26:07 -189.091161 0.3661 BFGS: 345 16:26:07 -188.841550 0.3583 BFGS: 346 16:26:07 -188.592963 0.3505 BFGS: 347 16:26:07 -188.345397 0.3428 BFGS: 348 16:26:07 -188.098858 0.3352 BFGS: 349 16:26:07 -187.853333 0.3277 BFGS: 350 16:26:07 -187.608827 0.3202 BFGS: 351 16:26:07 -187.365346 0.3128 BFGS: 352 16:26:07 -187.122888 0.3054 BFGS: 353 16:26:07 -186.881454 0.2981 BFGS: 354 16:26:07 -186.641049 0.2909 BFGS: 355 16:26:07 -186.401661 0.2837 BFGS: 356 16:26:07 -186.163304 0.2766 BFGS: 357 16:26:07 -185.925984 0.2696 BFGS: 358 16:26:07 -185.689156 0.3143 BFGS: 359 16:26:07 -185.451453 0.2558 BFGS: 360 16:26:07 -185.222586 0.2396 BFGS: 361 16:26:07 -185.000989 0.2408 BFGS: 362 16:26:07 -184.780486 0.2420 BFGS: 363 16:26:07 -184.561063 0.2431 BFGS: 364 16:26:07 -184.342193 0.2534 BFGS: 365 16:26:07 -184.122046 0.2455 BFGS: 366 16:26:07 -183.915600 0.2457 BFGS: 367 16:26:07 -183.710195 0.2458 BFGS: 368 16:26:07 -183.505831 0.2459 BFGS: 369 16:26:07 -183.302540 0.2459 BFGS: 370 16:26:07 -183.100316 0.2459 BFGS: 371 16:26:07 -182.899204 0.2459 BFGS: 372 16:26:07 -182.699212 0.2458 BFGS: 373 16:26:07 -182.499811 0.1900 BFGS: 374 16:26:07 -182.299034 0.2457 BFGS: 375 16:26:07 -182.113135 0.2445 BFGS: 376 16:26:07 -181.928344 0.2433 BFGS: 377 16:26:07 -181.744715 0.2420 BFGS: 378 16:26:07 -181.562273 0.2407 BFGS: 379 16:26:07 -181.381045 0.2393 BFGS: 380 16:26:07 -181.201091 0.2379 BFGS: 381 16:26:07 -181.021897 0.1527 BFGS: 382 16:26:07 -180.841138 0.2352 BFGS: 383 16:26:07 -180.676928 0.1512 BFGS: 384 16:26:07 -180.510039 0.2302 BFGS: 385 16:26:07 -180.360859 0.2264 BFGS: 386 16:26:07 -180.213064 0.2225 BFGS: 387 16:26:07 -180.066731 0.2186 BFGS: 388 16:26:07 -179.921956 0.2146 BFGS: 389 16:26:07 -179.778587 0.1615 BFGS: 390 16:26:07 -179.632753 0.1346 BFGS: 391 16:26:07 -179.485744 0.2032 BFGS: 392 16:26:07 -179.361022 0.1488 BFGS: 393 16:26:07 -179.232578 0.1927 BFGS: 394 16:26:07 -179.125332 0.1863 BFGS: 395 16:26:07 -179.021186 0.1798 BFGS: 396 16:26:07 -178.920512 0.1732 BFGS: 397 16:26:07 -178.823347 0.3113 BFGS: 398 16:26:07 -178.855434 0.3066 BFGS: 399 16:26:07 -178.949139 0.2954 BFGS: 400 16:26:07 -179.060573 0.2840 BFGS: 401 16:26:07 -179.189560 0.2724 BFGS: 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16:27:09 -183.631159 0.0806 BFGS: 6287 16:27:09 -183.786807 0.0513 BFGS: 6288 16:27:09 -183.724608 0.0766 BFGS: 6289 16:27:09 -183.761409 0.0750 BFGS: 6290 16:27:09 -184.133960 0.1152 BFGS: 6291 16:27:09 -183.907858 0.0687 BFGS: 6292 16:27:09 -183.993208 0.1088 BFGS: 6293 16:27:09 -183.940823 0.0673 BFGS: 6294 16:27:09 -183.960792 0.0664 BFGS: 6295 16:27:09 -184.335468 0.1245 BFGS: 6296 16:27:09 -184.093867 0.1134 BFGS: 6297 16:27:09 -183.720023 0.0768 BFGS: 6298 16:27:09 -183.869958 0.0703 BFGS: 6299 16:27:09 -184.244657 0.1203 BFGS: 6300 16:27:09 -184.009672 0.1095 BFGS: 6301 16:27:09 -183.635655 0.0804 BFGS: 6302 16:27:09 -183.791507 0.0515 BFGS: 6303 16:27:09 -183.729015 0.0764 BFGS: 6304 16:27:09 -183.765904 0.0748 BFGS: 6305 16:27:09 -184.139935 0.1155 BFGS: 6306 16:27:09 -183.912555 0.0685 BFGS: 6307 16:27:09 -183.998150 0.1090 BFGS: 6308 16:27:09 -183.945532 0.0671 BFGS: 6309 16:27:10 -183.965540 0.0662 BFGS: 6310 16:27:10 -184.341784 0.1247 BFGS: 6311 16:27:10 -184.098801 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16:27:13 -183.936001 0.0574 BFGS: 6797 16:27:13 -183.891234 0.0551 BFGS: 6798 16:27:13 -183.579177 0.0854 BFGS: 6799 16:27:13 -183.764583 0.0484 BFGS: 6800 16:27:13 -183.694328 0.0798 BFGS: 6801 16:27:13 -183.737125 0.0777 BFGS: 6802 16:27:13 -184.049861 0.1117 BFGS: 6803 16:27:13 -183.863842 0.0715 BFGS: 6804 16:27:13 -183.936112 0.0679 BFGS: 6805 16:27:13 -184.249610 0.1723 BFGS: 6806 16:27:13 -184.025950 0.1104 BFGS: 6807 16:27:13 -183.712746 0.0789 BFGS: 6808 16:27:13 -183.841304 0.0726 BFGS: 6809 16:27:13 -184.154980 0.1172 BFGS: 6810 16:27:13 -183.961201 0.0667 BFGS: 6811 16:27:13 -184.032489 0.1107 BFGS: 6812 16:27:13 -183.988374 0.1084 BFGS: 6813 16:27:13 -183.674808 0.0807 BFGS: 6814 16:27:13 -183.806103 0.0743 BFGS: 6815 16:27:13 -184.120052 0.1153 BFGS: 6816 16:27:13 -183.928508 0.0683 BFGS: 6817 16:27:13 -184.000437 0.1091 BFGS: 6818 16:27:13 -183.956073 0.0669 BFGS: 6819 16:27:13 -183.973239 0.1076 BFGS: 6820 16:27:13 -183.962900 0.1071 BFGS: 6821 16:27:13 -183.648574 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16:27:13 -183.795288 0.0507 BFGS: 6848 16:27:13 -183.742450 0.0773 BFGS: 6849 16:27:13 -183.773834 0.0758 BFGS: 6850 16:27:13 -184.089356 0.1645 BFGS: 6851 16:27:13 -183.872324 0.0710 BFGS: 6852 16:27:13 -183.937594 0.0678 BFGS: 6853 16:27:13 -184.254348 0.1224 BFGS: 6854 16:27:13 -184.052273 0.1118 BFGS: 6855 16:27:13 -183.736056 0.0776 BFGS: 6856 16:27:13 -183.863771 0.0539 BFGS: 6857 16:27:13 -183.810253 0.0740 BFGS: 6858 16:27:13 -183.840929 0.0725 BFGS: 6859 16:27:13 -184.157279 0.1173 BFGS: 6860 16:27:13 -183.961753 0.0666 BFGS: 6861 16:27:13 -184.033616 0.1108 BFGS: 6862 16:27:13 -183.989119 0.1085 BFGS: 6863 16:27:13 -183.672913 0.0806 BFGS: 6864 16:27:13 -183.805251 0.0742 BFGS: 6865 16:27:13 -184.121860 0.1155 BFGS: 6866 16:27:13 -183.928616 0.0682 BFGS: 6867 16:27:13 -184.001126 0.1092 BFGS: 6868 16:27:13 -183.956387 0.0668 BFGS: 6869 16:27:13 -183.973685 0.1077 BFGS: 6870 16:27:13 -183.962592 0.0586 BFGS: 6871 16:27:13 -183.950402 0.0671 BFGS: 6872 16:27:13 -183.957067 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16:27:13 -184.122911 0.1155 BFGS: 6899 16:27:13 -183.928777 0.0682 BFGS: 6900 16:27:13 -184.001595 0.1092 BFGS: 6901 16:27:13 -183.956658 0.0668 BFGS: 6902 16:27:13 -183.974027 0.1078 BFGS: 6903 16:27:13 -183.963174 0.0665 BFGS: 6904 16:27:13 -183.967564 0.1074 BFGS: 6905 16:27:13 -183.965093 0.1073 BFGS: 6906 16:27:13 -183.647891 0.0818 BFGS: 6907 16:27:13 -183.782305 0.0753 BFGS: 6908 16:27:13 -184.099878 0.1143 BFGS: 6909 16:27:13 -183.907288 0.0560 BFGS: 6910 16:27:13 -183.715738 0.0785 BFGS: 6911 16:27:13 -183.825993 0.0731 BFGS: 6912 16:27:13 -184.143799 0.1668 BFGS: 6913 16:27:13 -183.922495 0.0685 BFGS: 6914 16:27:13 -183.987600 0.1085 BFGS: 6915 16:27:13 -183.947543 0.0672 BFGS: 6916 16:27:13 -183.962764 0.0665 BFGS: 6917 16:27:13 -184.282177 0.1238 BFGS: 6918 16:27:13 -184.076608 0.1131 BFGS: 6919 16:27:13 -183.757485 0.0483 BFGS: 6920 16:27:13 -183.500725 0.0888 BFGS: 6921 16:27:13 -183.662254 0.0810 BFGS: 6922 16:27:13 -183.981094 0.1081 BFGS: 6923 16:27:13 -183.796266 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16:27:13 -183.911480 0.0690 BFGS: 6950 16:27:13 -183.984895 0.1586 BFGS: 6951 16:27:13 -183.933659 0.0679 BFGS: 6952 16:27:13 -183.948997 0.0671 BFGS: 6953 16:27:13 -184.270886 0.1232 BFGS: 6954 16:27:13 -184.064340 0.1627 BFGS: 6955 16:27:14 -183.744327 0.0770 BFGS: 6956 16:27:14 -183.845818 0.0721 BFGS: 6957 16:27:14 -184.166438 0.1177 BFGS: 6958 16:27:14 -183.968178 0.1075 BFGS: 6959 16:27:14 -183.647848 0.0816 BFGS: 6960 16:27:14 -183.783378 0.0751 BFGS: 6961 16:27:14 -184.104087 0.1145 BFGS: 6962 16:27:14 -183.909681 0.0690 BFGS: 6963 16:27:14 -183.983424 0.1083 BFGS: 6964 16:27:14 -183.938220 0.0677 BFGS: 6965 16:27:14 -183.955487 0.0668 BFGS: 6966 16:27:14 -184.277361 0.1745 BFGS: 6967 16:27:14 -184.046201 0.1115 BFGS: 6968 16:27:14 -183.724718 0.0779 BFGS: 6969 16:27:14 -183.855365 0.0717 BFGS: 6970 16:27:14 -184.177404 0.1183 BFGS: 6971 16:27:14 -183.977571 0.1080 BFGS: 6972 16:27:14 -183.655908 0.0812 BFGS: 6973 16:27:14 -183.791369 0.0747 BFGS: 6974 16:27:14 -184.113428 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16:27:24 -183.594167 0.0828 BFGS: 8684 16:27:24 -183.939285 0.0672 BFGS: 8685 16:27:24 -184.286315 0.1234 BFGS: 8686 16:27:24 -184.064193 0.1125 BFGS: 8687 16:27:24 -183.717901 0.0773 BFGS: 8688 16:27:24 -183.857788 0.0709 BFGS: 8689 16:27:24 -184.204754 0.1194 BFGS: 8690 16:27:24 -183.988437 0.1088 BFGS: 8691 16:27:24 -183.642078 0.0807 BFGS: 8692 16:27:24 -183.787337 0.0741 BFGS: 8693 16:27:24 -184.134230 0.1159 BFGS: 8694 16:27:24 -183.922539 0.0680 BFGS: 8695 16:27:24 -184.001569 0.1601 BFGS: 8696 16:27:24 -183.946175 0.0669 BFGS: 8697 16:27:24 -183.962591 0.0662 BFGS: 8698 16:27:24 -184.311143 0.1245 BFGS: 8699 16:27:24 -184.086387 0.1136 BFGS: 8700 16:27:24 -183.738296 0.0486 BFGS: 8701 16:27:24 -183.459627 0.0888 BFGS: 8702 16:27:24 -183.635223 0.0809 BFGS: 8703 16:27:24 -183.982948 0.1086 BFGS: 8704 16:27:24 -183.781474 0.0743 BFGS: 8705 16:27:24 -183.862724 0.0707 BFGS: 8706 16:27:24 -184.211532 0.1196 BFGS: 8707 16:27:24 -183.993369 0.1593 BFGS: 8708 16:27:24 -183.646251 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16:27:30 -184.300747 0.0559 BFGS: 9653 16:27:30 -184.545974 0.1256 BFGS: 9654 16:27:30 -184.371413 0.1214 BFGS: 9655 16:27:30 -184.121438 0.0605 BFGS: 9656 16:27:30 -184.205005 0.0583 BFGS: 9657 16:27:30 -184.447470 0.1234 BFGS: 9658 16:27:30 -184.281274 0.0563 BFGS: 9659 16:27:30 -184.331746 0.1205 BFGS: 9660 16:27:30 -184.297342 0.1196 BFGS: 9661 16:27:30 -184.048911 0.0625 BFGS: 9662 16:27:30 -184.136450 0.0602 BFGS: 9663 16:27:30 -184.380182 0.1217 BFGS: 9664 16:27:30 -184.217277 0.0580 BFGS: 9665 16:27:30 -184.269158 0.0566 BFGS: 9666 16:27:30 -184.505107 0.1252 BFGS: 9667 16:27:30 -184.341146 0.1208 BFGS: 9668 16:27:30 -184.102391 0.0612 BFGS: 9669 16:27:30 -184.183477 0.0590 BFGS: 9670 16:27:30 -184.417281 0.1229 BFGS: 9671 16:27:30 -184.258944 0.0568 BFGS: 9672 16:27:30 -184.308681 0.1199 BFGS: 9673 16:27:30 -184.275147 0.1190 BFGS: 9674 16:27:30 -184.036331 0.0632 BFGS: 9675 16:27:30 -184.120630 0.0608 BFGS: 9676 16:27:30 -184.355423 0.1212 BFGS: 9677 16:27:30 -184.199468 0.0586 BFGS: 9678 16:27:30 -184.250084 0.0571 BFGS: 9679 16:27:30 -184.479143 0.1246 BFGS: 9680 16:27:30 -184.321589 0.1203 BFGS: 9681 16:27:30 -184.090018 0.0618 BFGS: 9682 16:27:30 -184.169231 0.0595 BFGS: 9683 16:27:30 -184.396606 0.1223 BFGS: 9684 16:27:30 -184.243538 0.0573 BFGS: 9685 16:27:30 -184.292405 0.1194 BFGS: 9686 16:27:30 -184.259654 0.1185 BFGS: 9687 16:27:30 -184.027443 0.0637 BFGS: 9688 16:27:30 -184.109608 0.0613 BFGS: 9689 16:27:30 -184.338117 0.1207 BFGS: 9690 16:27:30 -184.186904 0.0590 BFGS: 9691 16:27:30 -184.236494 0.0575 BFGS: 9692 16:27:30 -184.460426 0.1242 BFGS: 9693 16:27:30 -184.307025 0.1699 BFGS: 9694 16:27:30 -184.076446 0.1043 BFGS: 9695 16:27:30 -183.722789 0.0841 BFGS: 9696 16:27:30 -183.869546 0.0744 BFGS: 9697 16:27:30 -184.139677 0.0595 BFGS: 9698 16:27:30 -184.480045 0.1329 BFGS: 9699 16:27:30 -184.247814 0.0553 BFGS: 9700 16:27:30 -184.317895 0.1726 BFGS: 9701 16:27:30 -184.265663 0.1200 BFGS: 9702 16:27:30 -184.145370 0.0609 BFGS: 9703 16:27:30 -184.185861 0.0591 BFGS: 9704 16:27:30 -184.536148 0.1311 BFGS: 9705 16:27:30 -184.296107 0.1203 BFGS: 9706 16:27:30 -183.961874 0.0680 BFGS: 9707 16:27:30 -184.081812 0.0630 BFGS: 9708 16:27:30 -184.407529 0.1249 BFGS: 9709 16:27:30 -184.191261 0.0589 BFGS: 9710 16:27:30 -184.261253 0.1188 BFGS: 9711 16:27:30 -184.214419 0.0581 BFGS: 9712 16:27:30 -184.230113 0.1175 BFGS: 9713 16:27:30 -184.219224 0.0670 BFGS: 9714 16:27:30 -184.205907 0.0584 BFGS: 9715 16:27:30 -184.212246 0.0582 BFGS: 9716 16:27:30 -184.469893 0.1750 BFGS: 9717 16:27:30 -184.276480 0.1689 BFGS: 9718 16:27:30 -184.014742 0.0643 BFGS: 9719 16:27:30 -184.087364 0.0621 BFGS: 9720 16:27:30 -184.345382 0.1207 BFGS: 9721 16:27:30 -184.174843 0.0656 BFGS: 9722 16:27:30 -183.976898 0.0656 BFGS: 9723 16:27:31 -184.076433 0.0622 BFGS: 9724 16:27:31 -184.028524 0.0641 BFGS: 9725 16:27:31 -184.053118 0.0633 BFGS: 9726 16:27:31 -184.308865 0.1196 BFGS: 9727 16:27:31 -184.141751 0.0606 BFGS: 9728 16:27:31 -184.197832 0.0588 BFGS: 9729 16:27:31 -184.450399 0.1239 BFGS: 9730 16:27:31 -184.279185 0.1187 BFGS: 9731 16:27:31 -184.024938 0.0642 BFGS: 9732 16:27:31 -184.114093 0.0634 BFGS: 9733 16:27:31 -184.070150 0.0628 BFGS: 9734 16:27:31 -184.092245 0.0621 BFGS: 9735 16:27:31 -184.338590 0.1205 BFGS: 9736 16:27:31 -184.176077 0.0595 BFGS: 9737 16:27:31 -184.230073 0.1171 BFGS: 9738 16:27:31 -184.194563 0.1160 BFGS: 9739 16:27:31 -183.944143 0.0668 BFGS: 9740 16:27:31 -184.035965 0.0639 BFGS: 9741 16:27:31 -184.283699 0.1187 BFGS: 9742 16:27:31 -184.122774 0.0612 BFGS: 9743 16:27:31 -184.177473 0.0595 BFGS: 9744 16:27:31 -184.422248 0.1230 BFGS: 9745 16:27:31 -184.257452 0.1179 BFGS: 9746 16:27:31 -184.011213 0.0647 BFGS: 9747 16:27:31 -184.098618 0.0620 BFGS: 9748 16:27:31 -184.341973 0.1710 BFGS: 9749 16:27:31 -184.163464 0.0599 BFGS: 9750 16:27:31 -184.210191 0.1164 BFGS: 9751 16:27:31 -184.178973 0.0656 BFGS: 9752 16:27:31 -184.139780 0.0606 BFGS: 9753 16:27:31 -184.158238 0.1310 BFGS: 9754 16:27:31 -184.145818 0.0604 BFGS: 9755 16:27:31 -184.149926 0.0603 BFGS: 9756 16:27:31 -184.355580 0.1202 BFGS: 9757 16:27:31 -184.218859 0.1165 BFGS: 9758 16:27:31 -184.010145 0.0645 BFGS: 9759 16:27:31 -184.084604 0.0625 BFGS: 9760 16:27:31 -184.048426 0.0634 BFGS: 9761 16:27:31 -184.066919 0.0629 BFGS: 9762 16:27:31 -184.269274 0.1177 BFGS: 9763 16:27:31 -184.137477 0.0608 BFGS: 9764 16:27:31 -184.182660 0.1153 BFGS: 9765 16:27:31 -184.153001 0.0603 BFGS: 9766 16:27:31 -184.163087 0.0600 BFGS: 9767 16:27:31 -184.359574 0.1205 BFGS: 9768 16:27:31 -184.228688 0.1167 BFGS: 9769 16:27:31 -184.030774 0.0641 BFGS: 9770 16:27:31 -184.101134 0.0619 BFGS: 9771 16:27:31 -184.297225 0.1693 BFGS: 9772 16:27:31 -184.153812 0.0603 BFGS: 9773 16:27:31 -184.191913 0.1156 BFGS: 9774 16:27:31 -184.167176 0.1149 BFGS: 9775 16:27:31 -183.967147 0.0661 BFGS: 9776 16:27:31 -184.040197 0.0609 BFGS: 9777 16:27:31 -184.005633 0.0649 BFGS: 9778 16:27:31 -184.023747 0.0644 BFGS: 9779 16:27:31 -184.216744 0.1162 BFGS: 9780 16:27:31 -184.092416 0.0627 BFGS: 9781 16:27:31 -183.949945 0.0667 BFGS: 9782 16:27:31 -184.024023 0.0644 BFGS: 9783 16:27:31 -184.218628 0.1163 BFGS: 9784 16:27:31 -184.093521 0.0622 BFGS: 9785 16:27:31 -184.137156 0.0608 BFGS: 9786 16:27:31 -184.330724 0.1195 BFGS: 9787 16:27:31 -184.202765 0.1158 BFGS: 9788 16:27:31 -184.007995 0.0649 BFGS: 9789 16:27:31 -184.078103 0.0627 BFGS: 9790 16:27:31 -184.271317 0.1178 BFGS: 9791 16:27:31 -184.145291 0.0606 BFGS: 9792 16:27:31 -184.188431 0.1154 BFGS: 9793 16:27:31 -184.160454 0.1146 BFGS: 9794 16:27:31 -183.964062 0.0663 BFGS: 9795 16:27:31 -184.035980 0.0608 BFGS: 9796 16:27:31 -184.002021 0.0651 BFGS: 9797 16:27:31 -184.019854 0.0646 BFGS: 9798 16:27:31 -184.209769 0.1159 BFGS: 9799 16:27:31 -184.087914 0.0624 BFGS: 9800 16:27:31 -184.130302 0.0641 BFGS: 9801 16:27:31 -184.109079 0.0618 BFGS: 9802 16:27:31 -184.119684 0.0614 BFGS: 9803 16:27:31 -184.303558 0.1185 BFGS: 9804 16:27:31 -184.182781 0.1151 BFGS: 9805 16:27:31 -183.997682 0.0652 BFGS: 9806 16:27:31 -184.064816 0.0631 BFGS: 9807 16:27:31 -184.248650 0.1170 BFGS: 9808 16:27:31 -184.129339 0.0611 BFGS: 9809 16:27:31 -184.170640 0.1147 BFGS: 9810 16:27:31 -184.144007 0.1140 BFGS: 9811 16:27:31 -183.956622 0.0580 BFGS: 9812 16:27:31 -183.768418 0.0725 BFGS: 9813 16:27:31 -183.874058 0.0692 BFGS: 9814 16:27:31 -184.060550 0.0633 BFGS: 9815 16:27:31 -184.247843 0.1170 BFGS: 9816 16:27:31 -184.126384 0.0612 BFGS: 9817 16:27:31 -184.168471 0.1147 BFGS: 9818 16:27:31 -184.141345 0.1139 BFGS: 9819 16:27:31 -183.950593 0.0577 BFGS: 9820 16:27:31 -183.760945 0.0727 BFGS: 9821 16:27:31 -183.867552 0.0693 BFGS: 9822 16:27:31 -184.056178 0.0615 BFGS: 9823 16:27:31 -183.968374 0.0662 BFGS: 9824 16:27:31 -184.014336 0.0648 BFGS: 9825 16:27:31 -184.202678 0.1155 BFGS: 9826 16:27:31 -184.082067 0.0626 BFGS: 9827 16:27:31 -184.124458 0.0613 BFGS: 9828 16:27:31 -184.312477 0.1187 BFGS: 9829 16:27:31 -184.188769 0.1152 BFGS: 9830 16:27:31 -183.999663 0.0652 BFGS: 9831 16:27:31 -184.067595 0.1278 BFGS: 9832 16:27:31 -184.022929 0.0645 BFGS: 9833 16:27:31 -184.038172 0.0640 BFGS: 9834 16:27:31 -184.220846 0.1160 BFGS: 9835 16:27:31 -184.103196 0.0619 BFGS: 9836 16:27:31 -184.144222 0.1640 BFGS: 9837 16:27:31 -184.114462 0.0616 BFGS: 9838 16:27:31 -184.122977 0.1132 BFGS: 9839 16:27:31 -184.117341 0.0615 BFGS: 9840 16:27:31 -184.119198 0.0615 BFGS: 9841 16:27:31 -184.270159 0.1169 BFGS: 9842 16:27:31 -184.171497 0.1144 BFGS: 9843 16:27:31 -184.019134 0.0645 BFGS: 9844 16:27:31 -184.074272 0.0628 BFGS: 9845 16:27:31 -184.225811 0.1158 BFGS: 9846 16:27:31 -184.128012 0.1133 BFGS: 9847 16:27:31 -183.974986 0.0659 BFGS: 9848 16:27:31 -184.031578 0.0642 BFGS: 9849 16:27:31 -184.183255 0.1147 BFGS: 9850 16:27:31 -184.086145 0.0625 BFGS: 9851 16:27:31 -184.120791 0.1131 BFGS: 9852 16:27:31 -184.098416 0.0621 BFGS: 9853 16:27:31 -184.106258 0.0619 BFGS: 9854 16:27:31 -184.253214 0.1165 BFGS: 9855 16:27:31 -184.157587 0.1140 BFGS: 9856 16:27:31 -184.009204 0.0598 BFGS: 9857 16:27:31 -183.859890 0.0695 BFGS: 9858 16:27:31 -183.941341 0.0670 BFGS: 9859 16:27:31 -184.089213 0.0624 BFGS: 9860 16:27:31 -184.237686 0.1670 BFGS: 9861 16:27:31 -184.130115 0.1133 BFGS: 9862 16:27:31 -183.979843 0.0588 BFGS: 9863 16:27:31 -183.828731 0.0705 BFGS: 9864 16:27:31 -183.912410 0.0679 BFGS: 9865 16:27:31 -184.062035 0.0633 BFGS: 9866 16:27:31 -184.212496 0.1155 BFGS: 9867 16:27:31 -184.115749 0.1129 BFGS: 9868 16:27:31 -183.964117 0.0663 BFGS: 9869 16:27:31 -184.020534 0.0645 BFGS: 9870 16:27:31 -184.170916 0.1143 BFGS: 9871 16:27:31 -184.074960 0.0628 BFGS: 9872 16:27:31 -184.109022 0.0618 BFGS: 9873 16:27:31 -184.259014 0.1166 BFGS: 9874 16:27:31 -184.161294 0.1141 BFGS: 9875 16:27:31 -184.010300 0.0649 BFGS: 9876 16:27:31 -184.065218 0.0632 BFGS: 9877 16:27:31 -184.215032 0.1662 BFGS: 9878 16:27:31 -184.106616 0.0619 BFGS: 9879 16:27:31 -184.136485 0.1134 BFGS: 9880 16:27:31 -184.117459 0.1129 BFGS: 9881 16:27:31 -183.964884 0.0663 BFGS: 9882 16:27:31 -184.021337 0.0602 BFGS: 9883 16:27:31 -183.994901 0.0653 BFGS: 9884 16:27:31 -184.008928 0.0649 BFGS: 9885 16:27:31 -184.157546 0.1139 BFGS: 9886 16:27:31 -184.062770 0.0618 BFGS: 9887 16:27:32 -183.953625 0.0667 BFGS: 9888 16:27:32 -184.010948 0.0649 BFGS: 9889 16:27:32 -184.160383 0.1646 BFGS: 9890 16:27:32 -184.053435 0.0635 BFGS: 9891 16:27:32 -184.083078 0.0625 BFGS: 9892 16:27:32 -184.068347 0.0619 BFGS: 9893 16:27:32 -183.921768 0.0672 BFGS: 9894 16:27:32 -183.999054 0.0651 BFGS: 9895 16:27:32 -184.146683 0.1133 BFGS: 9896 16:27:32 -184.053084 0.0635 BFGS: 9897 16:27:32 -184.086694 0.0626 BFGS: 9898 16:27:32 -184.236118 0.1156 BFGS: 9899 16:27:32 -184.138807 0.2018 BFGS: 9900 16:27:32 -183.909790 0.1481 BFGS: 9901 16:27:32 -183.606947 0.0900 BFGS: 9902 16:27:32 -183.715402 0.0819 BFGS: 9903 16:27:32 -183.923925 0.0682 BFGS: 9904 16:27:32 -184.167860 0.0538 BFGS: 9905 16:27:32 -184.454692 0.1377 BFGS: 9906 16:27:32 -184.253886 0.1244 BFGS: 9907 16:27:32 -183.988849 0.0656 BFGS: 9908 16:27:32 -184.081236 0.0639 BFGS: 9909 16:27:32 -184.036217 0.0634 BFGS: 9910 16:27:32 -184.058982 0.0624 BFGS: 9911 16:27:32 -184.459995 0.1295 BFGS: 9912 16:27:32 -184.192645 0.1172 BFGS: 9913 16:27:32 -183.789984 0.0738 BFGS: 9914 16:27:32 -183.945113 0.0576 BFGS: 9915 16:27:32 -183.876936 0.0700 BFGS: 9916 16:27:32 -183.914433 0.0685 BFGS: 9917 16:27:32 -184.299450 0.1215 BFGS: 9918 16:27:32 -184.054063 0.0631 BFGS: 9919 16:27:32 -184.138859 0.1646 BFGS: 9920 16:27:32 -184.078099 0.1119 BFGS: 9921 16:27:32 -183.948451 0.0674 BFGS: 9922 16:27:32 -183.997132 0.0655 BFGS: 9923 16:27:32 -184.362075 0.1231 BFGS: 9924 16:27:32 -184.124600 0.1637 BFGS: 9925 16:27:32 -183.821983 0.0483 BFGS: 9926 16:27:32 -183.686249 0.0816 BFGS: 9927 16:27:32 -183.767637 0.0774 BFGS: 9928 16:27:32 -184.076125 0.1122 BFGS: 9929 16:27:32 -183.891421 0.0709 BFGS: 9930 16:27:32 -183.962310 0.0674 BFGS: 9931 16:27:32 -184.297151 0.1233 BFGS: 9932 16:27:32 -184.081540 0.1628 BFGS: 9933 16:27:32 -183.770271 0.0773 BFGS: 9934 16:27:32 -183.868483 0.0721 BFGS: 9935 16:27:32 -184.169041 0.1179 BFGS: 9936 16:27:32 -183.982140 0.0663 BFGS: 9937 16:27:32 -184.049777 0.0630 BFGS: 9938 16:27:32 -184.396077 0.1282 BFGS: 9939 16:27:32 -184.166815 0.1165 BFGS: 9940 16:27:32 -183.815195 0.0739 BFGS: 9941 16:27:32 -183.950316 0.0574 BFGS: 9942 16:27:32 -183.890240 0.0549 BFGS: 9943 16:27:32 -183.497492 0.0860 BFGS: 9944 16:27:32 -183.732087 0.0763 BFGS: 9945 16:27:32 -184.129959 0.1143 BFGS: 9946 16:27:32 -183.889820 0.0697 BFGS: 9947 16:27:32 -183.980668 0.0661 BFGS: 9948 16:27:32 -184.363170 0.1238 BFGS: 9949 16:27:32 -184.115333 0.1134 BFGS: 9950 16:27:32 -183.737943 0.0755 BFGS: 9951 16:27:32 -183.887322 0.0554 BFGS: 9952 16:27:32 -183.823235 0.0528 BFGS: 9953 16:27:32 -183.466324 0.0397 BFGS: 9954 16:27:32 -183.120641 0.0971 BFGS: 9955 16:27:32 -183.360325 0.0883 BFGS: 9956 16:27:32 -183.717704 0.0754 BFGS: 9957 16:27:32 -184.072100 0.1618 BFGS: 9958 16:27:32 -183.829752 0.0713 BFGS: 9959 16:27:32 -183.903734 0.0686 BFGS: 9960 16:27:32 -184.253311 0.1687 BFGS: 9961 16:27:32 -184.004766 0.0602 BFGS: 9962 16:27:32 -183.867556 0.0700 BFGS: 9963 16:27:32 -183.941536 0.0673 BFGS: 9964 16:27:32 -184.286998 0.1193 BFGS: 9965 16:27:32 -184.066870 0.1112 BFGS: 9966 16:27:32 -183.724242 0.0749 BFGS: 9967 16:27:32 -183.861665 0.0701 BFGS: 9968 16:27:32 -184.203685 0.1162 BFGS: 9969 16:27:32 -183.990418 0.0657 BFGS: 9970 16:27:32 -184.067951 0.1112 BFGS: 9971 16:27:32 -184.019133 0.0647 BFGS: 9972 16:27:32 -184.036999 0.0641 BFGS: 9973 16:27:32 -184.365297 0.1214 BFGS: 9974 16:27:32 -184.151033 0.1139 BFGS: 9975 16:27:32 -183.822841 0.0713 BFGS: 9976 16:27:32 -183.948722 0.0579 BFGS: 9977 16:27:32 -183.892384 0.0690 BFGS: 9978 16:27:32 -183.923150 0.0679 BFGS: 9979 16:27:32 -184.248784 0.1172 BFGS: 9980 16:27:32 -184.042959 0.1101 BFGS: 9981 16:27:32 -183.717824 0.0747 BFGS: 9982 16:27:32 -183.848721 0.0545 BFGS: 9983 16:27:32 -183.793603 0.0722 BFGS: 9984 16:27:32 -183.825170 0.0712 BFGS: 9985 16:27:32 -184.149304 0.1138 BFGS: 9986 16:27:32 -183.949753 0.0670 BFGS: 9987 16:27:32 -184.023677 0.0646 BFGS: 9988 16:27:32 -184.346115 0.1205 BFGS: 9989 16:27:32 -184.136622 0.1133 BFGS: 9990 16:27:32 -183.814324 0.0715 BFGS: 9991 16:27:32 -183.938878 0.0674 BFGS: 9992 16:27:32 -184.260332 0.1175 BFGS: 9993 16:27:32 -184.056371 0.1105 BFGS: 9994 16:27:32 -183.735266 0.0741 BFGS: 9995 16:27:32 -183.863932 0.0699 BFGS: 9996 16:27:32 -184.184614 0.1149 BFGS: 9997 16:27:32 -183.985096 0.0659 BFGS: 9998 16:27:32 -184.058113 0.1106 BFGS: 9999 16:27:32 -184.012246 0.0650 BFGS: 10000 16:27:32 -184.029106 0.0645 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.131238675705608e-05 eV/Angstrom Maximum stress component: 0.0005574956482178076 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.16443782e-33 7.50009273e-01 2.50000000e-01] [0.00000000e+00 2.49990727e-01 7.50000000e-01] [5.00000000e-01 2.50009273e-01 2.50000000e-01] [5.00000000e-01 7.49990727e-01 7.50000000e-01] [3.33332838e-01 7.50005227e-01 2.50000000e-01] [6.66667162e-01 2.49994773e-01 7.50000000e-01] [6.66667162e-01 7.50005227e-01 2.50000000e-01] [3.33332838e-01 2.49994773e-01 7.50000000e-01] [8.33332838e-01 2.50005227e-01 2.50000000e-01] [1.66667162e-01 7.49994773e-01 7.50000000e-01] [1.66667162e-01 2.50005227e-01 2.50000000e-01] [8.33332838e-01 7.49994773e-01 7.50000000e-01]] cellpar = Cell([[20.513179499825057, -9.359576345416804e-36, 0.0], [-2.782443586383976e-35, 9.665748836492035, 0.0], [0.0, 0.0, 9.666011300576985]]) forces = [[ 2.05284346e-40 -7.13123868e-05 1.99888429e-24] [-2.05284346e-40 7.13123868e-05 -1.99888429e-24] [ 2.05284346e-40 -7.13123868e-05 -1.99888429e-24] [-2.05284346e-40 7.13123868e-05 1.99888429e-24] [ 2.49303544e-05 2.81544970e-05 0.00000000e+00] [-2.49303544e-05 -2.81544970e-05 0.00000000e+00] [-2.49303544e-05 2.81544970e-05 0.00000000e+00] [ 2.49303544e-05 -2.81544970e-05 0.00000000e+00] [ 2.49303544e-05 2.81544970e-05 1.99888429e-24] [-2.49303544e-05 -2.81544970e-05 -1.99888429e-24] [-2.49303544e-05 2.81544970e-05 -1.99888429e-24] [ 2.49303544e-05 -2.81544970e-05 1.99888429e-24]] stress = [5.57495648e-04 5.53801938e-04 5.54861622e-04 0.00000000e+00 0.00000000e+00 1.25088533e-39] energy per atom = -15.335758829815447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.