element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:00:31 510.211946 191.6580 BFGS: 1 17:00:32 311.307890 148.3777 BFGS: 2 17:00:32 242.188179 138.9696 BFGS: 3 17:00:32 187.529104 130.7387 BFGS: 4 17:00:32 137.478189 121.2946 BFGS: 5 17:00:32 93.200070 111.2728 BFGS: 6 17:00:32 59.354193 102.3887 BFGS: 7 17:00:33 34.233935 95.0966 BFGS: 8 17:00:33 11.230722 87.8910 BFGS: 9 17:00:33 -11.257994 80.3763 BFGS: 10 17:00:33 -31.887959 73.0886 BFGS: 11 17:00:33 -49.576813 66.5460 BFGS: 12 17:00:33 -64.144261 60.9559 BFGS: 13 17:00:33 -75.999591 56.2722 BFGS: 14 17:00:33 -85.708784 52.3475 BFGS: 15 17:00:33 -93.230322 49.2434 BFGS: 16 17:00:33 -100.239801 46.3214 BFGS: 17 17:00:33 -106.270129 43.7788 BFGS: 18 17:00:33 -111.556968 41.5313 BFGS: 19 17:00:33 -116.284180 39.5115 BFGS: 20 17:00:33 -120.601499 37.6637 BFGS: 21 17:00:33 -124.635781 35.9400 BFGS: 22 17:00:33 -128.496131 34.2999 BFGS: 23 17:00:33 -132.266022 32.7109 BFGS: 24 17:00:33 -136.000275 31.1521 BFGS: 25 17:00:33 -139.633944 29.6394 BFGS: 26 17:00:34 -143.672317 27.9874 BFGS: 27 17:00:34 -147.528367 26.4124 BFGS: 28 17:00:34 -151.671613 24.7437 BFGS: 29 17:00:34 -155.515835 23.1928 BFGS: 30 17:00:34 -159.587107 21.5696 BFGS: 31 17:00:34 -163.456794 20.0265 BFGS: 32 17:00:34 -167.068903 18.5813 BFGS: 33 17:00:34 -170.386381 17.2451 BFGS: 34 17:00:34 -173.392290 16.0223 BFGS: 35 17:00:34 -176.079690 15.2379 BFGS: 36 17:00:34 -178.444645 14.7629 BFGS: 37 17:00:34 -180.522576 14.5863 BFGS: 38 17:00:34 -182.260291 13.9492 BFGS: 39 17:00:34 -183.887301 13.5864 BFGS: 40 17:00:34 -185.323504 13.2521 BFGS: 41 17:00:34 -186.594482 12.9426 BFGS: 42 17:00:34 -187.720435 12.6547 BFGS: 43 17:00:34 -188.720510 12.3856 BFGS: 44 17:00:34 -189.609878 12.1329 BFGS: 45 17:00:34 -190.401927 11.9026 BFGS: 46 17:00:34 -191.107544 11.7277 BFGS: 47 17:00:34 -191.736569 11.5581 BFGS: 48 17:00:34 -192.296773 11.3936 BFGS: 49 17:00:35 -192.794398 11.2339 BFGS: 50 17:00:35 -193.236508 11.0788 BFGS: 51 17:00:35 -193.627807 10.9282 BFGS: 52 17:00:35 -193.972650 10.7817 BFGS: 53 17:00:35 -194.275046 10.6393 BFGS: 54 17:00:35 -194.537440 10.5007 BFGS: 55 17:00:35 -194.764810 10.3659 BFGS: 56 17:00:35 -194.958596 10.2346 BFGS: 57 17:00:35 -195.121760 10.1068 BFGS: 58 17:00:35 -195.256334 9.8355 BFGS: 59 17:00:35 -195.377662 9.7135 BFGS: 60 17:00:35 -195.472792 9.5946 BFGS: 61 17:00:35 -195.543676 9.4788 BFGS: 62 17:00:35 -195.592166 9.3658 BFGS: 63 17:00:35 -195.619282 9.0330 BFGS: 64 17:00:35 -195.643997 9.1469 BFGS: 65 17:00:35 -195.634208 8.8202 BFGS: 66 17:00:35 -195.622714 8.7170 BFGS: 67 17:00:35 -195.593403 8.6163 BFGS: 68 17:00:35 -195.547571 8.5180 BFGS: 69 17:00:35 -195.485789 8.4221 BFGS: 70 17:00:36 -195.409638 8.5477 BFGS: 71 17:00:36 -195.310704 8.4562 BFGS: 72 17:00:36 -195.198943 8.1486 BFGS: 73 17:00:36 -195.088468 8.0608 BFGS: 74 17:00:36 -194.966132 7.9748 BFGS: 75 17:00:36 -194.833335 7.8907 BFGS: 76 17:00:36 -194.690514 7.8083 BFGS: 77 17:00:36 -194.538552 7.9566 BFGS: 78 17:00:36 -194.372028 7.6489 BFGS: 79 17:00:36 -194.207950 7.5710 BFGS: 80 17:00:36 -194.035607 7.4945 BFGS: 81 17:00:36 -193.856247 7.4196 BFGS: 82 17:00:36 -193.669505 7.3461 BFGS: 83 17:00:36 -193.477102 7.2739 BFGS: 84 17:00:36 -193.278958 7.4288 BFGS: 85 17:00:36 -193.071145 7.1333 BFGS: 86 17:00:36 -192.866881 7.0644 BFGS: 87 17:00:36 -192.657142 6.9968 BFGS: 88 17:00:36 -192.443235 6.9302 BFGS: 89 17:00:36 -192.224617 6.8647 BFGS: 90 17:00:36 -192.002166 6.8002 BFGS: 91 17:00:36 -191.776225 6.7368 BFGS: 92 17:00:36 -191.546680 6.6744 BFGS: 93 17:00:36 -191.314193 6.6128 BFGS: 94 17:00:36 -191.078963 6.7737 BFGS: 95 17:00:36 -190.838269 6.4925 BFGS: 96 17:00:36 -190.601343 6.4332 BFGS: 97 17:00:37 -190.362112 6.3749 BFGS: 98 17:00:37 -190.119947 6.3173 BFGS: 99 17:00:37 -189.876412 6.2606 BFGS: 100 17:00:37 -189.631353 6.4233 BFGS: 101 17:00:37 -189.381549 6.1493 BFGS: 102 17:00:37 -189.135984 6.0944 BFGS: 103 17:00:37 -188.888889 6.0404 BFGS: 104 17:00:37 -188.640202 6.1873 BFGS: 105 17:00:37 -188.387004 5.9342 BFGS: 106 17:00:37 -188.138943 6.0978 BFGS: 107 17:00:37 -187.886386 5.8302 BFGS: 108 17:00:37 -187.638215 5.7790 BFGS: 109 17:00:37 -187.388878 5.7284 BFGS: 110 17:00:37 -187.138807 5.8925 BFGS: 111 17:00:37 -186.885179 5.8251 BFGS: 112 17:00:37 -186.630245 5.5802 BFGS: 113 17:00:37 -186.379967 5.7444 BFGS: 114 17:00:37 -186.126133 5.4839 BFGS: 115 17:00:37 -185.876065 5.4364 BFGS: 116 17:00:37 -185.625403 5.3895 BFGS: 117 17:00:37 -185.373818 5.3431 BFGS: 118 17:00:37 -185.121804 5.2973 BFGS: 119 17:00:37 -184.869054 5.2520 BFGS: 120 17:00:37 -184.615843 5.2072 BFGS: 121 17:00:37 -184.362719 5.3530 BFGS: 122 17:00:37 -184.106484 5.1190 BFGS: 123 17:00:37 -183.854265 5.0755 BFGS: 124 17:00:38 -183.602202 5.2399 BFGS: 125 17:00:38 -183.347095 4.9898 BFGS: 126 17:00:38 -183.096008 4.9475 BFGS: 127 17:00:38 -182.844587 4.9057 BFGS: 128 17:00:38 -182.593105 4.8643 BFGS: 129 17:00:38 -182.341533 4.8233 BFGS: 130 17:00:38 -182.089860 4.7828 BFGS: 131 17:00:38 -181.838166 4.7427 BFGS: 132 17:00:38 -181.586083 4.7030 BFGS: 133 17:00:38 -181.334845 4.8465 BFGS: 134 17:00:38 -181.081220 4.6247 BFGS: 135 17:00:38 -180.831151 4.5861 BFGS: 136 17:00:38 -180.580943 4.5478 BFGS: 137 17:00:38 -180.330870 4.5099 BFGS: 138 17:00:38 -180.081110 4.4724 BFGS: 139 17:00:38 -179.831367 4.4353 BFGS: 140 17:00:38 -179.582174 4.5769 BFGS: 141 17:00:38 -179.331048 4.3620 BFGS: 142 17:00:38 -179.083128 4.3258 BFGS: 143 17:00:38 -178.835618 4.2899 BFGS: 144 17:00:38 -178.587824 4.2544 BFGS: 145 17:00:38 -178.340522 4.2192 BFGS: 146 17:00:38 -178.093399 4.1843 BFGS: 147 17:00:38 -177.846914 4.3239 BFGS: 148 17:00:38 -177.598749 4.1156 BFGS: 149 17:00:38 -177.353983 4.0816 BFGS: 150 17:00:38 -177.109167 4.0479 BFGS: 151 17:00:38 -176.865056 4.1613 BFGS: 152 17:00:38 -176.619503 3.9814 BFGS: 153 17:00:38 -176.376867 3.9486 BFGS: 154 17:00:38 -176.134319 3.9160 BFGS: 155 17:00:38 -175.892147 3.8838 BFGS: 156 17:00:38 -175.650872 4.0203 BFGS: 157 17:00:38 -175.407762 3.8201 BFGS: 158 17:00:39 -175.167630 3.7886 BFGS: 159 17:00:39 -174.927957 3.7575 BFGS: 160 17:00:39 -174.688633 3.7265 BFGS: 161 17:00:39 -174.448747 3.6959 BFGS: 162 17:00:39 -174.209756 3.5747 BFGS: 163 17:00:39 -173.972469 3.5448 BFGS: 164 17:00:39 -173.735741 3.5152 BFGS: 165 17:00:39 -173.499380 3.4858 BFGS: 166 17:00:39 -173.263214 3.4567 BFGS: 167 17:00:39 -173.027392 3.4279 BFGS: 168 17:00:39 -172.792157 3.3993 BFGS: 169 17:00:39 -172.557116 3.3710 BFGS: 170 17:00:39 -172.322635 3.3429 BFGS: 171 17:00:39 -172.088360 3.3151 BFGS: 172 17:00:39 -171.854497 3.2875 BFGS: 173 17:00:39 -171.621208 3.2602 BFGS: 174 17:00:39 -171.388311 3.2331 BFGS: 175 17:00:39 -171.155459 3.2062 BFGS: 176 17:00:39 -170.923366 3.1796 BFGS: 177 17:00:39 -170.691523 3.1532 BFGS: 178 17:00:39 -170.459880 3.1271 BFGS: 179 17:00:39 -170.229038 3.1012 BFGS: 180 17:00:39 -169.998501 3.0755 BFGS: 181 17:00:39 -169.768480 3.0500 BFGS: 182 17:00:39 -169.538687 3.0248 BFGS: 183 17:00:39 -169.309515 2.9998 BFGS: 184 17:00:40 -169.080742 2.9750 BFGS: 185 17:00:40 -168.852242 2.9504 BFGS: 186 17:00:40 -168.624321 2.9261 BFGS: 187 17:00:40 -168.396488 2.9019 BFGS: 188 17:00:40 -168.169437 2.8780 BFGS: 189 17:00:40 -167.943122 2.9397 BFGS: 190 17:00:40 -167.715932 2.8308 BFGS: 191 17:00:40 -167.490490 2.8075 BFGS: 192 17:00:40 -167.265491 2.7844 BFGS: 193 17:00:40 -167.040925 2.7615 BFGS: 194 17:00:40 -166.816789 2.7388 BFGS: 195 17:00:40 -166.593105 2.7163 BFGS: 196 17:00:40 -166.369687 2.6940 BFGS: 197 17:00:40 -166.146702 2.6719 BFGS: 198 17:00:40 -165.924195 2.6500 BFGS: 199 17:00:40 -165.701927 2.6283 BFGS: 200 17:00:40 -165.480300 2.6068 BFGS: 201 17:00:40 -165.259487 2.6687 BFGS: 202 17:00:40 -165.037856 2.5644 BFGS: 203 17:00:40 -164.818046 2.5469 BFGS: 204 17:00:40 -164.599209 2.6174 BFGS: 205 17:00:40 -164.379464 2.5160 BFGS: 206 17:00:40 -164.161195 2.5008 BFGS: 207 17:00:40 -163.943872 2.4857 BFGS: 208 17:00:40 -163.727298 2.4707 BFGS: 209 17:00:40 -163.511669 2.4559 BFGS: 210 17:00:40 -163.296585 2.4411 BFGS: 211 17:00:40 -163.082256 2.4265 BFGS: 212 17:00:40 -162.868854 2.4120 BFGS: 213 17:00:40 -162.656012 2.3976 BFGS: 214 17:00:40 -162.444620 2.4675 BFGS: 215 17:00:40 -162.232359 2.3691 BFGS: 216 17:00:40 -162.021965 2.3551 BFGS: 217 17:00:41 -161.812301 2.3411 BFGS: 218 17:00:41 -161.603527 2.3273 BFGS: 219 17:00:41 -161.395489 2.3135 BFGS: 220 17:00:41 -161.188663 2.3830 BFGS: 221 17:00:41 -160.980971 2.2864 BFGS: 222 17:00:41 -160.775316 2.2729 BFGS: 223 17:00:41 -160.570200 2.2596 BFGS: 224 17:00:41 -160.365940 2.2463 BFGS: 225 17:00:41 -160.162884 2.3154 BFGS: 226 17:00:41 -159.958962 2.2201 BFGS: 227 17:00:41 -159.757537 2.2890 BFGS: 228 17:00:41 -159.555418 2.1943 BFGS: 229 17:00:41 -159.354981 2.1815 BFGS: 230 17:00:41 -159.155202 2.1688 BFGS: 231 17:00:41 -158.955933 2.1562 BFGS: 232 17:00:41 -158.757666 2.1436 BFGS: 233 17:00:41 -158.560059 2.1312 BFGS: 234 17:00:41 -158.363122 2.1188 BFGS: 235 17:00:41 -158.166649 2.1065 BFGS: 236 17:00:41 -157.970824 2.0943 BFGS: 237 17:00:41 -157.775647 2.0821 BFGS: 238 17:00:41 -157.581021 2.0700 BFGS: 239 17:00:41 -157.387275 2.0580 BFGS: 240 17:00:41 -157.193986 2.0461 BFGS: 241 17:00:41 -157.001494 2.0343 BFGS: 242 17:00:41 -156.809599 2.0225 BFGS: 243 17:00:41 -156.618149 2.0108 BFGS: 244 17:00:41 -156.427300 1.9991 BFGS: 245 17:00:42 -156.237210 1.9876 BFGS: 246 17:00:42 -156.047551 1.9761 BFGS: 247 17:00:42 -155.858476 1.9646 BFGS: 248 17:00:42 -155.669959 1.9532 BFGS: 249 17:00:42 -155.482008 1.9419 BFGS: 250 17:00:42 -155.294625 1.9307 BFGS: 251 17:00:42 -155.107950 1.9195 BFGS: 252 17:00:42 -154.921327 1.9084 BFGS: 253 17:00:42 -154.735733 1.8973 BFGS: 254 17:00:42 -154.550657 1.8864 BFGS: 255 17:00:42 -154.366099 1.8755 BFGS: 256 17:00:42 -154.181901 1.8646 BFGS: 257 17:00:42 -153.998351 1.8538 BFGS: 258 17:00:42 -153.815293 1.8431 BFGS: 259 17:00:42 -153.632718 1.8324 BFGS: 260 17:00:42 -153.450614 1.8218 BFGS: 261 17:00:42 -153.268979 1.8113 BFGS: 262 17:00:42 -153.087801 1.8008 BFGS: 263 17:00:42 -152.906758 1.7904 BFGS: 264 17:00:42 -152.726459 1.7800 BFGS: 265 17:00:42 -152.546438 1.7697 BFGS: 266 17:00:42 -152.366975 1.7595 BFGS: 267 17:00:42 -152.187842 1.6883 BFGS: 268 17:00:42 -152.009931 1.6783 BFGS: 269 17:00:42 -151.832394 1.6684 BFGS: 270 17:00:42 -151.655059 1.6585 BFGS: 271 17:00:42 -151.477933 1.6487 BFGS: 272 17:00:42 -151.301492 1.6389 BFGS: 273 17:00:42 -151.125391 1.6292 BFGS: 274 17:00:42 -150.949623 1.6196 BFGS: 275 17:00:42 -150.774171 1.6100 BFGS: 276 17:00:42 -150.599200 1.6005 BFGS: 277 17:00:42 -150.424366 1.5910 BFGS: 278 17:00:42 -150.249826 1.5816 BFGS: 279 17:00:43 -150.075554 1.5722 BFGS: 280 17:00:43 -149.901558 1.5629 BFGS: 281 17:00:43 -149.727814 1.5537 BFGS: 282 17:00:43 -149.554169 1.5445 BFGS: 283 17:00:43 -149.380915 1.5354 BFGS: 284 17:00:43 -149.207895 1.5263 BFGS: 285 17:00:43 -149.034934 1.5173 BFGS: 286 17:00:43 -148.862330 1.5084 BFGS: 287 17:00:43 -148.689922 1.4995 BFGS: 288 17:00:43 -148.517728 1.4907 BFGS: 289 17:00:43 -148.345546 1.4819 BFGS: 290 17:00:43 -148.173699 1.4732 BFGS: 291 17:00:43 -148.002000 1.4645 BFGS: 292 17:00:43 -147.830475 1.4559 BFGS: 293 17:00:43 -147.658934 1.4473 BFGS: 294 17:00:43 -147.487692 1.4388 BFGS: 295 17:00:43 -147.316267 1.4304 BFGS: 296 17:00:43 -147.144962 1.4220 BFGS: 297 17:00:43 -146.973934 1.4137 BFGS: 298 17:00:43 -146.803185 1.4054 BFGS: 299 17:00:43 -146.632379 1.3972 BFGS: 300 17:00:43 -146.461822 1.3890 BFGS: 301 17:00:43 -146.291358 1.3809 BFGS: 302 17:00:43 -146.120988 1.3728 BFGS: 303 17:00:43 -145.950707 1.3648 BFGS: 304 17:00:43 -145.780500 1.3568 BFGS: 305 17:00:43 -145.610358 1.3489 BFGS: 306 17:00:43 -145.440304 1.3411 BFGS: 307 17:00:43 -145.269709 1.2642 BFGS: 308 17:00:43 -145.100819 1.2566 BFGS: 309 17:00:43 -144.931988 1.2491 BFGS: 310 17:00:43 -144.763214 1.2417 BFGS: 311 17:00:43 -144.594214 1.2343 BFGS: 312 17:00:43 -144.425539 1.2269 BFGS: 313 17:00:43 -144.256645 1.2196 BFGS: 314 17:00:44 -144.088059 1.2124 BFGS: 315 17:00:44 -143.919527 1.2052 BFGS: 316 17:00:44 -143.751042 1.1980 BFGS: 317 17:00:44 -143.582434 1.1909 BFGS: 318 17:00:44 -143.414036 1.1838 BFGS: 319 17:00:44 -143.245684 1.1768 BFGS: 320 17:00:44 -143.077388 1.1698 BFGS: 321 17:00:44 -142.909139 1.1629 BFGS: 322 17:00:44 -142.740955 1.1560 BFGS: 323 17:00:44 -142.572819 1.1491 BFGS: 324 17:00:44 -142.404566 1.1423 BFGS: 325 17:00:44 -142.236550 1.1355 BFGS: 326 17:00:44 -142.068600 1.1288 BFGS: 327 17:00:44 -141.900550 1.1221 BFGS: 328 17:00:44 -141.732740 1.1154 BFGS: 329 17:00:44 -141.565005 1.1088 BFGS: 330 17:00:44 -141.397182 1.1022 BFGS: 331 17:00:44 -141.229623 1.0957 BFGS: 332 17:00:44 -141.062146 1.0892 BFGS: 333 17:00:44 -140.894436 1.0827 BFGS: 334 17:00:44 -140.727153 1.0763 BFGS: 335 17:00:44 -140.559992 1.0699 BFGS: 336 17:00:44 -140.392941 1.0635 BFGS: 337 17:00:44 -140.225997 1.0572 BFGS: 338 17:00:44 -140.059191 1.0509 BFGS: 339 17:00:44 -139.892353 1.0447 BFGS: 340 17:00:44 -139.725808 1.0384 BFGS: 341 17:00:44 -139.559422 1.0322 BFGS: 342 17:00:44 -139.393170 1.0260 BFGS: 343 17:00:44 -139.227104 1.0199 BFGS: 344 17:00:44 -139.061179 1.0138 BFGS: 345 17:00:44 -138.895438 1.0077 BFGS: 346 17:00:44 -138.729874 1.0016 BFGS: 347 17:00:44 -138.564495 0.9956 BFGS: 348 17:00:44 -138.399144 0.9896 BFGS: 349 17:00:44 -138.234163 0.9836 BFGS: 350 17:00:44 -138.069381 0.9777 BFGS: 351 17:00:44 -137.904821 0.9717 BFGS: 352 17:00:44 -137.740472 0.9658 BFGS: 353 17:00:44 -137.576358 0.9600 BFGS: 354 17:00:44 -137.412469 0.9541 BFGS: 355 17:00:44 -137.248832 0.9483 BFGS: 356 17:00:44 -137.085436 0.9425 BFGS: 357 17:00:44 -136.922295 0.9367 BFGS: 358 17:00:44 -136.759410 0.9309 BFGS: 359 17:00:44 -136.596800 0.9252 BFGS: 360 17:00:44 -136.434453 0.9195 BFGS: 361 17:00:44 -136.272238 0.9138 BFGS: 362 17:00:44 -136.110452 0.9081 BFGS: 363 17:00:44 -135.948656 0.9024 BFGS: 364 17:00:44 -135.787456 0.8968 BFGS: 365 17:00:44 -135.626554 0.8912 BFGS: 366 17:00:44 -135.465966 0.8856 BFGS: 367 17:00:44 -135.305385 0.8800 BFGS: 368 17:00:44 -135.145409 0.8745 BFGS: 369 17:00:44 -134.985762 0.8689 BFGS: 370 17:00:44 -134.826437 0.8634 BFGS: 371 17:00:44 -134.667443 0.8579 BFGS: 372 17:00:44 -134.508773 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0.0094 BFGS: 3000 17:01:54 -102.865521 0.0283 BFGS: 3001 17:01:54 -102.817389 0.0076 BFGS: 3002 17:01:54 -102.832190 0.0059 BFGS: 3003 17:01:54 -102.887128 0.0074 BFGS: 3004 17:01:54 -102.856963 0.0281 BFGS: 3005 17:01:54 -102.818279 0.0075 BFGS: 3006 17:01:54 -102.830660 0.0059 BFGS: 3007 17:01:54 -102.885624 0.0077 BFGS: 3008 17:01:54 -102.858403 0.0061 BFGS: 3009 17:01:54 -102.821878 0.0067 BFGS: 3010 17:01:54 -102.846482 0.0058 BFGS: 3011 17:01:54 -102.898341 0.0094 BFGS: 3012 17:01:54 -102.867838 0.0165 BFGS: 3013 17:01:54 -102.813459 0.0082 BFGS: 3014 17:01:54 -102.836320 0.0059 BFGS: 3015 17:01:54 -102.890245 0.0077 BFGS: 3016 17:01:55 -102.862318 0.0062 BFGS: 3017 17:01:55 -102.819857 0.0069 BFGS: 3018 17:01:55 -102.848016 0.0058 BFGS: 3019 17:01:55 -102.900833 0.0090 BFGS: 3020 17:01:55 -102.867101 0.0284 BFGS: 3021 17:01:55 -102.821124 0.0069 BFGS: 3022 17:01:55 -102.834931 0.0076 BFGS: 3023 17:01:55 -102.831101 0.0059 BFGS: 3024 17:01:55 -102.833590 0.0059 BFGS: 3025 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0.0291 BFGS: 3051 17:01:55 -102.853328 0.0058 BFGS: 3052 17:01:55 -102.859895 0.0061 BFGS: 3053 17:01:55 -102.856603 0.0060 BFGS: 3054 17:01:55 -102.816185 0.0066 BFGS: 3055 17:01:55 -102.843309 0.0058 BFGS: 3056 17:01:55 -102.896093 0.0091 BFGS: 3057 17:01:55 -102.865317 0.0063 BFGS: 3058 17:01:55 -102.815422 0.0067 BFGS: 3059 17:01:55 -102.847162 0.0058 BFGS: 3060 17:01:56 -102.899345 0.0091 BFGS: 3061 17:01:56 -102.868369 0.0064 BFGS: 3062 17:01:56 -102.812990 0.0212 BFGS: 3063 17:01:56 -102.762188 0.0153 BFGS: 3064 17:01:56 -102.789139 0.0105 BFGS: 3065 17:01:56 -102.843333 0.0059 BFGS: 3066 17:01:56 -102.895898 0.0089 BFGS: 3067 17:01:56 -102.865441 0.0062 BFGS: 3068 17:01:56 -102.812264 0.0067 BFGS: 3069 17:01:56 -102.846068 0.0058 BFGS: 3070 17:01:56 -102.898177 0.0087 BFGS: 3071 17:01:56 -102.867843 0.0063 BFGS: 3072 17:01:56 -102.815382 0.0063 BFGS: 3073 17:01:56 -102.848195 0.0058 BFGS: 3074 17:01:56 -102.899824 0.0084 BFGS: 3075 17:01:56 -102.866973 0.0283 BFGS: 3076 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0.0070 BFGS: 3102 17:01:56 -102.852340 0.0058 BFGS: 3103 17:01:56 -102.899391 0.0106 BFGS: 3104 17:01:56 -102.870848 0.0065 BFGS: 3105 17:01:56 -102.823153 0.0073 BFGS: 3106 17:01:56 -102.852733 0.0060 BFGS: 3107 17:01:57 -102.844705 0.0059 BFGS: 3108 17:01:57 -102.850140 0.0058 BFGS: 3109 17:01:57 -102.898428 0.0094 BFGS: 3110 17:01:57 -102.868189 0.0413 BFGS: 3111 17:01:57 -102.831512 0.0058 BFGS: 3112 17:01:57 -102.839243 0.0058 BFGS: 3113 17:01:57 -102.898276 0.0100 BFGS: 3114 17:01:57 -102.866262 0.0063 BFGS: 3115 17:01:57 -102.825470 0.0070 BFGS: 3116 17:01:57 -102.851793 0.0060 BFGS: 3117 17:01:57 -102.842085 0.0221 BFGS: 3118 17:01:57 -102.835985 0.0058 BFGS: 3119 17:01:57 -102.838902 0.0058 BFGS: 3120 17:01:57 -102.893002 0.0092 BFGS: 3121 17:01:57 -102.863744 0.0063 BFGS: 3122 17:01:57 -102.825448 0.0069 BFGS: 3123 17:01:57 -102.850499 0.0058 BFGS: 3124 17:01:57 -102.898036 0.0097 BFGS: 3125 17:01:57 -102.869464 0.0065 BFGS: 3126 17:01:57 -102.824628 0.0070 BFGS: 3127 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0.0220 BFGS: 5142 17:02:57 -102.771506 0.0205 BFGS: 5143 17:02:57 -102.701159 0.0084 BFGS: 5144 17:02:57 -102.727850 0.0078 BFGS: 5145 17:02:57 -102.797911 0.0064 BFGS: 5146 17:02:57 -102.869967 0.0063 BFGS: 5147 17:02:57 -102.844723 0.0058 BFGS: 5148 17:02:57 -102.859460 0.0060 BFGS: 5149 17:02:57 -102.854889 0.0057 BFGS: 5150 17:02:57 -102.857812 0.0057 BFGS: 5151 17:02:57 -102.903223 0.0067 BFGS: 5152 17:02:57 -102.880337 0.0283 BFGS: 5153 17:02:57 -102.855410 0.0059 BFGS: 5154 17:02:57 -102.862021 0.0058 BFGS: 5155 17:02:57 -102.893716 0.0286 BFGS: 5156 17:02:57 -102.869444 0.0061 BFGS: 5157 17:02:57 -102.864877 0.0060 BFGS: 5158 17:02:57 -102.822507 0.0062 BFGS: 5159 17:02:57 -102.849719 0.0221 BFGS: 5160 17:02:57 -102.832308 0.0060 BFGS: 5161 17:02:57 -102.838374 0.0059 BFGS: 5162 17:02:57 -102.873355 0.0063 BFGS: 5163 17:02:57 -102.857353 0.0279 BFGS: 5164 17:02:57 -102.844005 0.0057 BFGS: 5165 17:02:57 -102.847840 0.0057 BFGS: 5166 17:02:57 -102.873231 0.0061 BFGS: 5167 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0.0057 BFGS: 9681 17:04:15 -102.947275 0.0074 BFGS: 9682 17:04:15 -102.907818 0.0066 BFGS: 9683 17:04:15 -102.831215 0.0060 BFGS: 9684 17:04:15 -102.874020 0.0057 BFGS: 9685 17:04:15 -102.950393 0.0074 BFGS: 9686 17:04:15 -102.910637 0.0067 BFGS: 9687 17:04:15 -102.834395 0.0060 BFGS: 9688 17:04:15 -102.876297 0.0060 BFGS: 9689 17:04:16 -102.859161 0.0058 BFGS: 9690 17:04:16 -102.869034 0.0057 BFGS: 9691 17:04:16 -102.945093 0.0073 BFGS: 9692 17:04:16 -102.903319 0.0285 BFGS: 9693 17:04:16 -102.852143 0.0220 BFGS: 9694 17:04:16 -102.777478 0.0070 BFGS: 9695 17:04:16 -102.800162 0.0066 BFGS: 9696 17:04:16 -102.879333 0.0061 BFGS: 9697 17:04:16 -102.848543 0.0058 BFGS: 9698 17:04:16 -102.866387 0.0079 BFGS: 9699 17:04:16 -102.857386 0.0058 BFGS: 9700 17:04:16 -102.861739 0.0058 BFGS: 9701 17:04:16 -102.938281 0.0072 BFGS: 9702 17:04:16 -102.899946 0.0065 BFGS: 9703 17:04:16 -102.820383 0.0214 BFGS: 9704 17:04:16 -102.745910 0.0076 BFGS: 9705 17:04:16 -102.770542 0.0072 BFGS: 9706 17:04:16 -102.845852 0.0218 BFGS: 9707 17:04:16 -102.793817 0.0067 BFGS: 9708 17:04:16 -102.809395 0.0065 BFGS: 9709 17:04:16 -102.886439 0.0062 BFGS: 9710 17:04:17 -102.855198 0.0058 BFGS: 9711 17:04:17 -102.872656 0.0057 BFGS: 9712 17:04:17 -102.948413 0.0074 BFGS: 9713 17:04:17 -102.905851 0.0286 BFGS: 9714 17:04:17 -102.853174 0.0220 BFGS: 9715 17:04:17 -102.778371 0.0070 BFGS: 9716 17:04:17 -102.801207 0.0066 BFGS: 9717 17:04:17 -102.880140 0.0061 BFGS: 9718 17:04:17 -102.849247 0.0058 BFGS: 9719 17:04:17 -102.866869 0.0057 BFGS: 9720 17:04:17 -102.943931 0.0073 BFGS: 9721 17:04:17 -102.903921 0.0065 BFGS: 9722 17:04:17 -102.823670 0.0214 BFGS: 9723 17:04:17 -102.749193 0.0075 BFGS: 9724 17:04:17 -102.773975 0.0071 BFGS: 9725 17:04:17 -102.852535 0.0058 BFGS: 9726 17:04:17 -102.929824 0.0070 BFGS: 9727 17:04:17 -102.888571 0.0282 BFGS: 9728 17:04:17 -102.841048 0.0059 BFGS: 9729 17:04:17 -102.851424 0.0058 BFGS: 9730 17:04:17 -102.928765 0.0070 BFGS: 9731 17:04:17 -102.890573 0.0063 BFGS: 9732 17:04:17 -102.813343 0.0069 BFGS: 9733 17:04:18 -102.736268 0.0056 BFGS: 9734 17:04:18 -102.660033 0.0092 BFGS: 9735 17:04:18 -102.719241 0.0081 BFGS: 9736 17:04:18 -102.796203 0.0065 BFGS: 9737 17:04:18 -102.770986 0.0072 BFGS: 9738 17:04:18 -102.787139 0.0064 BFGS: 9739 17:04:18 -102.781424 0.0070 BFGS: 9740 17:04:18 -102.784983 0.0069 BFGS: 9741 17:04:18 -102.862579 0.0058 BFGS: 9742 17:04:18 -102.939153 0.0072 BFGS: 9743 17:04:18 -102.899007 0.0064 BFGS: 9744 17:04:18 -102.821738 0.0062 BFGS: 9745 17:04:18 -102.865359 0.0057 BFGS: 9746 17:04:18 -102.941606 0.0072 BFGS: 9747 17:04:18 -102.901355 0.0065 BFGS: 9748 17:04:18 -102.824797 0.0061 BFGS: 9749 17:04:18 -102.867777 0.0057 BFGS: 9750 17:04:18 -102.943658 0.0073 BFGS: 9751 17:04:18 -102.903292 0.0065 BFGS: 9752 17:04:18 -102.827303 0.0061 BFGS: 9753 17:04:18 -102.869701 0.0057 BFGS: 9754 17:04:19 -102.945222 0.0073 BFGS: 9755 17:04:19 -102.901913 0.0285 BFGS: 9756 17:04:19 -102.850550 0.0076 BFGS: 9757 17:04:19 -102.834057 0.0059 BFGS: 9758 17:04:19 -102.842735 0.0059 BFGS: 9759 17:04:19 -102.920600 0.0069 BFGS: 9760 17:04:19 -102.880240 0.0281 BFGS: 9761 17:04:19 -102.833966 0.0059 BFGS: 9762 17:04:19 -102.841547 0.0218 BFGS: 9763 17:04:19 -102.836767 0.0059 BFGS: 9764 17:04:19 -102.838787 0.0059 BFGS: 9765 17:04:19 -102.924252 0.0068 BFGS: 9766 17:04:19 -102.880795 0.0161 BFGS: 9767 17:04:19 -102.799236 0.0066 BFGS: 9768 17:04:19 -102.828444 0.0061 BFGS: 9769 17:04:19 -102.908925 0.0066 BFGS: 9770 17:04:19 -102.871686 0.0057 BFGS: 9771 17:04:19 -102.889227 0.0062 BFGS: 9772 17:04:19 -102.880594 0.0061 BFGS: 9773 17:04:19 -102.798861 0.0066 BFGS: 9774 17:04:19 -102.849621 0.0058 BFGS: 9775 17:04:19 -102.930063 0.0070 BFGS: 9776 17:04:19 -102.888663 0.0062 BFGS: 9777 17:04:19 -102.808375 0.0064 BFGS: 9778 17:04:19 -102.856496 0.0058 BFGS: 9779 17:04:19 -102.935708 0.0071 BFGS: 9780 17:04:19 -102.891201 0.0283 BFGS: 9781 17:04:19 -102.837343 0.0059 BFGS: 9782 17:04:19 -102.849357 0.0058 BFGS: 9783 17:04:20 -102.926726 0.0070 BFGS: 9784 17:04:20 -102.887656 0.0062 BFGS: 9785 17:04:20 -102.810320 0.0064 BFGS: 9786 17:04:20 -102.856713 0.0058 BFGS: 9787 17:04:20 -102.933486 0.0071 BFGS: 9788 17:04:20 -102.893515 0.0064 BFGS: 9789 17:04:20 -102.816779 0.0063 BFGS: 9790 17:04:20 -102.861679 0.0058 BFGS: 9791 17:04:20 -102.937908 0.0072 BFGS: 9792 17:04:20 -102.897435 0.0064 BFGS: 9793 17:04:20 -102.821257 0.0062 BFGS: 9794 17:04:20 -102.865088 0.0057 BFGS: 9795 17:04:20 -102.940823 0.0073 BFGS: 9796 17:04:20 -102.900069 0.0065 BFGS: 9797 17:04:20 -102.824404 0.0061 BFGS: 9798 17:04:20 -102.864497 0.0222 BFGS: 9799 17:04:20 -102.836102 0.0059 BFGS: 9800 17:04:20 -102.844270 0.0058 BFGS: 9801 17:04:20 -102.920316 0.0069 BFGS: 9802 17:04:20 -102.883156 0.0062 BFGS: 9803 17:04:20 -102.807296 0.0065 BFGS: 9804 17:04:20 -102.850709 0.0220 BFGS: 9805 17:04:20 -102.820851 0.0062 BFGS: 9806 17:04:20 -102.830011 0.0061 BFGS: 9807 17:04:20 -102.906337 0.0066 BFGS: 9808 17:04:20 -102.871813 0.0057 BFGS: 9809 17:04:20 -102.888517 0.0063 BFGS: 9810 17:04:20 -102.880338 0.0061 BFGS: 9811 17:04:20 -102.803809 0.0065 BFGS: 9812 17:04:20 -102.851226 0.0058 BFGS: 9813 17:04:20 -102.927246 0.0070 BFGS: 9814 17:04:21 -102.885500 0.0282 BFGS: 9815 17:04:21 -102.835805 0.0059 BFGS: 9816 17:04:21 -102.847214 0.0058 BFGS: 9817 17:04:21 -102.921950 0.0289 BFGS: 9818 17:04:21 -102.862559 0.0058 BFGS: 9819 17:04:21 -102.871063 0.0224 BFGS: 9820 17:04:21 -102.865228 0.0057 BFGS: 9821 17:04:21 -102.867255 0.0057 BFGS: 9822 17:04:21 -102.942716 0.0073 BFGS: 9823 17:04:21 -102.901698 0.0065 BFGS: 9824 17:04:21 -102.826228 0.0061 BFGS: 9825 17:04:21 -102.868880 0.0057 BFGS: 9826 17:04:21 -102.943857 0.0073 BFGS: 9827 17:04:21 -102.902845 0.0065 BFGS: 9828 17:04:21 -102.827906 0.0061 BFGS: 9829 17:04:21 -102.870056 0.0057 BFGS: 9830 17:04:21 -102.944600 0.0073 BFGS: 9831 17:04:21 -102.903613 0.0066 BFGS: 9832 17:04:21 -102.829134 0.0061 BFGS: 9833 17:04:21 -102.870884 0.0057 BFGS: 9834 17:04:21 -102.945040 0.0074 BFGS: 9835 17:04:21 -102.904094 0.0066 BFGS: 9836 17:04:21 -102.827068 0.0215 BFGS: 9837 17:04:21 -102.751735 0.0200 BFGS: 9838 17:04:21 -102.679927 0.0100 BFGS: 9839 17:04:21 -102.712961 0.0083 BFGS: 9840 17:04:21 -102.789185 0.0069 BFGS: 9841 17:04:21 -102.864692 0.0057 BFGS: 9842 17:04:21 -102.939084 0.0072 BFGS: 9843 17:04:21 -102.898016 0.0064 BFGS: 9844 17:04:21 -102.822836 0.0062 BFGS: 9845 17:04:21 -102.865384 0.0057 BFGS: 9846 17:04:21 -102.939459 0.0072 BFGS: 9847 17:04:21 -102.898531 0.0065 BFGS: 9848 17:04:21 -102.824069 0.0062 BFGS: 9849 17:04:22 -102.866231 0.0057 BFGS: 9850 17:04:22 -102.939942 0.0073 BFGS: 9851 17:04:22 -102.899230 0.0166 BFGS: 9852 17:04:22 -102.823734 0.0062 BFGS: 9853 17:04:22 -102.848892 0.0058 BFGS: 9854 17:04:22 -102.924145 0.0069 BFGS: 9855 17:04:22 -102.882997 0.0281 BFGS: 9856 17:04:22 -102.833815 0.0060 BFGS: 9857 17:04:22 -102.845380 0.0058 BFGS: 9858 17:04:22 -102.923211 0.0069 BFGS: 9859 17:04:22 -102.883746 0.0062 BFGS: 9860 17:04:22 -102.806418 0.0065 BFGS: 9861 17:04:22 -102.854227 0.0058 BFGS: 9862 17:04:22 -102.930706 0.0070 BFGS: 9863 17:04:22 -102.890178 0.0164 BFGS: 9864 17:04:22 -102.813509 0.0063 BFGS: 9865 17:04:22 -102.840749 0.0059 BFGS: 9866 17:04:22 -102.914415 0.0288 BFGS: 9867 17:04:22 -102.856579 0.0058 BFGS: 9868 17:04:22 -102.868147 0.0057 BFGS: 9869 17:04:22 -102.940454 0.0293 BFGS: 9870 17:04:22 -102.877981 0.0280 BFGS: 9871 17:04:22 -102.806075 0.0065 BFGS: 9872 17:04:22 -102.824806 0.0062 BFGS: 9873 17:04:22 -102.900091 0.0065 BFGS: 9874 17:04:22 -102.867103 0.0057 BFGS: 9875 17:04:22 -102.880305 0.0281 BFGS: 9876 17:04:22 -102.870147 0.0057 BFGS: 9877 17:04:22 -102.872589 0.0057 BFGS: 9878 17:04:22 -102.944061 0.0175 BFGS: 9879 17:04:22 -102.890302 0.0063 BFGS: 9880 17:04:22 -102.865043 0.0057 BFGS: 9881 17:04:22 -102.878089 0.0061 BFGS: 9882 17:04:22 -102.872322 0.0057 BFGS: 9883 17:04:23 -102.875255 0.0060 BFGS: 9884 17:04:23 -102.874212 0.0081 BFGS: 9885 17:04:23 -102.868576 0.0057 BFGS: 9886 17:04:23 -102.871129 0.0057 BFGS: 9887 17:04:23 -102.948513 0.0074 BFGS: 9888 17:04:23 -102.903600 0.0066 BFGS: 9889 17:04:23 -102.826354 0.0061 BFGS: 9890 17:04:23 -102.869683 0.0057 BFGS: 9891 17:04:23 -102.946037 0.0073 BFGS: 9892 17:04:23 -102.902253 0.0065 BFGS: 9893 17:04:23 -102.826100 0.0061 BFGS: 9894 17:04:23 -102.869082 0.0057 BFGS: 9895 17:04:23 -102.944568 0.0073 BFGS: 9896 17:04:23 -102.901517 0.0065 BFGS: 9897 17:04:23 -102.826238 0.0061 BFGS: 9898 17:04:23 -102.865908 0.0223 BFGS: 9899 17:04:23 -102.838209 0.0059 BFGS: 9900 17:04:23 -102.846377 0.0058 BFGS: 9901 17:04:23 -102.922355 0.0069 BFGS: 9902 17:04:23 -102.884008 0.0062 BFGS: 9903 17:04:23 -102.808353 0.0065 BFGS: 9904 17:04:23 -102.855256 0.0058 BFGS: 9905 17:04:23 -102.930329 0.0071 BFGS: 9906 17:04:23 -102.890402 0.0063 BFGS: 9907 17:04:23 -102.815500 0.0063 BFGS: 9908 17:04:23 -102.860393 0.0058 BFGS: 9909 17:04:23 -102.934746 0.0072 BFGS: 9910 17:04:23 -102.894026 0.0064 BFGS: 9911 17:04:23 -102.819930 0.0070 BFGS: 9912 17:04:23 -102.742807 0.0197 BFGS: 9913 17:04:23 -102.671772 0.0128 BFGS: 9914 17:04:23 -102.681587 0.0120 BFGS: 9915 17:04:23 -102.694032 0.0108 BFGS: 9916 17:04:24 -102.777581 0.0073 BFGS: 9917 17:04:24 -102.857363 0.0059 BFGS: 9918 17:04:24 -102.920560 0.0091 BFGS: 9919 17:04:24 -102.879355 0.0057 BFGS: 9920 17:04:24 -102.888148 0.0060 BFGS: 9921 17:04:24 -102.884448 0.0061 BFGS: 9922 17:04:24 -102.873100 0.0061 BFGS: 9923 17:04:24 -102.862797 0.0058 BFGS: 9924 17:04:24 -102.868523 0.0057 BFGS: 9925 17:04:24 -102.886098 0.0282 BFGS: 9926 17:04:24 -102.871749 0.0060 BFGS: 9927 17:04:24 -102.867994 0.0057 BFGS: 9928 17:04:24 -102.867102 0.0223 BFGS: 9929 17:04:24 -102.868433 0.0057 BFGS: 9930 17:04:24 -102.868780 0.0057 BFGS: 9931 17:04:24 -102.892573 0.0062 BFGS: 9932 17:04:24 -102.878807 0.0061 BFGS: 9933 17:04:24 -102.846583 0.0058 BFGS: 9934 17:04:24 -102.866232 0.0057 BFGS: 9935 17:04:24 -102.907351 0.0284 BFGS: 9936 17:04:24 -102.870826 0.0279 BFGS: 9937 17:04:24 -102.796489 0.0070 BFGS: 9938 17:04:24 -102.793472 0.0064 BFGS: 9939 17:04:24 -102.799070 0.0203 BFGS: 9940 17:04:24 -102.796497 0.0067 BFGS: 9941 17:04:24 -102.795394 0.0208 BFGS: 9942 17:04:24 -102.797111 0.0067 BFGS: 9943 17:04:24 -102.797466 0.0067 BFGS: 9944 17:04:24 -102.805107 0.0065 BFGS: 9945 17:04:24 -102.808092 0.0065 BFGS: 9946 17:04:24 -102.830064 0.0115 BFGS: 9947 17:04:24 -102.850349 0.0220 BFGS: 9948 17:04:24 -102.834208 0.0087 BFGS: 9949 17:04:24 -102.836742 0.0072 BFGS: 9950 17:04:24 -102.856426 0.0077 BFGS: 9951 17:04:24 -102.846626 0.0059 BFGS: 9952 17:04:25 -102.850582 0.0058 BFGS: 9953 17:04:25 -102.925301 0.0083 BFGS: 9954 17:04:25 -102.885542 0.0062 BFGS: 9955 17:04:25 -102.810849 0.0080 BFGS: 9956 17:04:25 -102.854926 0.0221 BFGS: 9957 17:04:25 -102.826106 0.0061 BFGS: 9958 17:04:25 -102.835150 0.0059 BFGS: 9959 17:04:25 -102.909918 0.0168 BFGS: 9960 17:04:25 -102.857717 0.0058 BFGS: 9961 17:04:25 -102.871218 0.0057 BFGS: 9962 17:04:25 -102.944932 0.0091 BFGS: 9963 17:04:25 -102.901600 0.0066 BFGS: 9964 17:04:25 -102.827771 0.0061 BFGS: 9965 17:04:25 -102.868632 0.0057 BFGS: 9966 17:04:25 -102.942185 0.0073 BFGS: 9967 17:04:25 -102.901282 0.0066 BFGS: 9968 17:04:25 -102.827726 0.0061 BFGS: 9969 17:04:25 -102.869112 0.0057 BFGS: 9970 17:04:25 -102.939673 0.0293 BFGS: 9971 17:04:25 -102.881827 0.0062 BFGS: 9972 17:04:25 -102.868517 0.0057 BFGS: 9973 17:04:25 -102.875573 0.0061 BFGS: 9974 17:04:25 -102.872578 0.0057 BFGS: 9975 17:04:25 -102.874075 0.0060 BFGS: 9976 17:04:25 -102.873269 0.0060 BFGS: 9977 17:04:25 -102.799563 0.0066 BFGS: 9978 17:04:25 -102.846064 0.0058 BFGS: 9979 17:04:25 -102.919693 0.0069 BFGS: 9980 17:04:25 -102.883789 0.0062 BFGS: 9981 17:04:25 -102.810240 0.0064 BFGS: 9982 17:04:25 -102.854558 0.0058 BFGS: 9983 17:04:25 -102.928041 0.0071 BFGS: 9984 17:04:25 -102.891002 0.0164 BFGS: 9985 17:04:25 -102.824685 0.0060 BFGS: 9986 17:04:25 -102.843545 0.0218 BFGS: 9987 17:04:26 -102.827684 0.0215 BFGS: 9988 17:04:26 -102.756953 0.0075 BFGS: 9989 17:04:26 -102.777881 0.0205 BFGS: 9990 17:04:26 -102.765196 0.0073 BFGS: 9991 17:04:26 -102.770390 0.0072 BFGS: 9992 17:04:26 -102.844364 0.0058 BFGS: 9993 17:04:26 -102.917793 0.0087 BFGS: 9994 17:04:26 -102.878492 0.0061 BFGS: 9995 17:04:26 -102.804936 0.0065 BFGS: 9996 17:04:26 -102.844544 0.0218 BFGS: 9997 17:04:26 -102.816905 0.0063 BFGS: 9998 17:04:26 -102.825158 0.0061 BFGS: 9999 17:04:26 -102.898499 0.0065 BFGS: 10000 17:04:26 -102.865321 0.0079 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0012584426165811826 eV/Angstrom Maximum stress component: 7.61843694716931e-05 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'] basis = [[0.74560333 0.62510907 0.7498893 ] [0.75439667 0.37489093 0.2498893 ] [0.25439667 0.12510907 0.7501107 ] [0.24560333 0.87489093 0.2501107 ] [0.25439667 0.37489093 0.2501107 ] [0.24560333 0.62510907 0.7501107 ] [0.74560333 0.87489093 0.2498893 ] [0.75439667 0.12510907 0.7498893 ] [0.98800079 0.87497436 0.91696599] [0.51199921 0.12502564 0.41696599] [0.01199921 0.37497436 0.58303401] [0.48800079 0.62502564 0.08303401] [0.01199921 0.12502564 0.08303401] [0.48800079 0.87497436 0.58303401] [0.98800079 0.62502564 0.41696599] [0.51199921 0.37497436 0.91696599] [0.01189298 0.37524899 0.91660137] [0.48810702 0.62475101 0.41660137] [0.98810702 0.87524899 0.58339863] [0.51189298 0.12475101 0.08339863] [0.98810702 0.62475101 0.08339863] [0.51189298 0.37524899 0.58339863] [0.01189298 0.12475101 0.41660137] [0.48810702 0.87524899 0.91660137]] cellpar = Cell([[12.5293856136191, 1.578563376053505e-34, 0.0], [3.3952227309728316e-34, 21.184610665771114, 0.0], [0.0, 0.0, 18.241165654985068]]) forces = [[ 2.39495464e-04 8.12573555e-04 4.46445461e-04] [-2.39495464e-04 -8.12573555e-04 4.46445461e-04] [-2.39495464e-04 8.12573555e-04 -4.46445461e-04] [ 2.39495464e-04 -8.12573555e-04 -4.46445461e-04] [-2.39495464e-04 -8.12573555e-04 -4.46445461e-04] [ 2.39495464e-04 8.12573555e-04 -4.46445461e-04] [ 2.39495464e-04 -8.12573555e-04 4.46445461e-04] [-2.39495464e-04 8.12573555e-04 4.46445461e-04] [ 1.25844262e-03 -5.00084548e-04 7.98725121e-05] [-1.25844262e-03 5.00084548e-04 7.98725121e-05] [-1.25844262e-03 -5.00084548e-04 -7.98725121e-05] [ 1.25844262e-03 5.00084548e-04 -7.98725121e-05] [-1.25844262e-03 5.00084548e-04 -7.98725121e-05] [ 1.25844262e-03 -5.00084548e-04 -7.98725121e-05] [ 1.25844262e-03 5.00084548e-04 7.98725121e-05] [-1.25844262e-03 -5.00084548e-04 7.98725121e-05] [-7.60350070e-04 -9.01205173e-04 5.14811448e-05] [ 7.60350070e-04 9.01205173e-04 5.14811448e-05] [ 7.60350070e-04 -9.01205173e-04 -5.14811448e-05] [-7.60350070e-04 9.01205173e-04 -5.14811448e-05] [ 7.60350070e-04 9.01205173e-04 -5.14811448e-05] [-7.60350070e-04 -9.01205173e-04 -5.14811448e-05] [-7.60350070e-04 9.01205173e-04 5.14811448e-05] [ 7.60350070e-04 -9.01205173e-04 5.14811448e-05]] stress = [-7.08356885e-05 -3.93259457e-05 -7.61843695e-05 0.00000000e+00 0.00000000e+00 1.90208598e-31] energy per atom = -4.286055028732732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_oP12_57_de. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.