element(s): ['O', 'V'] AFLOW prototype label: A5B3_aP32_2_10i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.972', '0.39094977', '0.60800828', '90.043', '149.377', '89.9534', '0.98818359', '0.72629029', '0.99536266', '0.51161987', '0.22485768', '0.0028276914', '0.39082215', '0.452157', '0.45593939', '0.10989826', '0.95278889', '0.5452088', '0.67369132', '0.84384171', '0.96719345', '0.82767277', '0.34343487', '0.034648457', '0.25603964', '0.51558362', '0.81259646', '0.24485346', '0.015566874', '0.18893935', '0.76159154', '0.54420966', '0.48828621', '0.73802411', '0.043942421', '0.51084001', '0.23058345', '0.22579841', '0.33271124', '0.26961361', '0.72611228', '0.66788284', '0.35466061', '0.45870264', '0.1579298', '0.14472852', '0.95857353', '0.84212988', '0.72539175', '0.76514328', '0.26019184', '0.77476858', '0.2645545', '0.73948589'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.01181641 0.72629029 0.00463734] [0.48838013 0.22485768 0.99717231] [0.60917785 0.452157 0.54406061] [0.89010174 0.95278889 0.4547912 ] [0.32630868 0.84384171 0.03280655] [0.17232723 0.34343487 0.96535154] [0.74396036 0.51558362 0.18740354] [0.75514654 0.01556687 0.81106065] [0.23840846 0.54420966 0.51171379] [0.26197589 0.04394242 0.48915999] [0.76941655 0.22579841 0.66728876] [0.73038639 0.72611228 0.33211716] [0.64533939 0.45870264 0.8420702 ] [0.85527148 0.95857353 0.15787012] [0.27460825 0.76514328 0.73980816] [0.22523142 0.2645545 0.26051411]] spacegroup = 2 cell = [[14.972, 0, 0], [-0.0047606255163301, 5.8532980640358, 0], [-7.8335599661783, 0.00046058222838506, 4.6369998548795]] ========================================= Step Time Energy fmax BFGS: 0 15:37:09 -205.505239 4.800815 BFGS: 1 15:37:10 -206.293728 2.594385 BFGS: 2 15:37:10 -206.965180 2.608238 BFGS: 3 15:37:10 -208.174879 6.598674 BFGS: 4 15:37:10 -208.082498 5.510789 BFGS: 5 15:37:10 -209.348918 3.942731 BFGS: 6 15:37:10 -210.271934 4.541469 BFGS: 7 15:37:10 -210.307588 6.034121 BFGS: 8 15:37:10 -211.057805 5.493598 BFGS: 9 15:37:10 -211.525510 4.144259 BFGS: 10 15:37:10 -212.029113 2.186675 BFGS: 11 15:37:10 -212.276351 7.505145 BFGS: 12 15:37:11 -212.606384 4.455577 BFGS: 13 15:37:11 -212.890284 3.293758 BFGS: 14 15:37:11 -212.875225 6.204705 BFGS: 15 15:37:11 -213.265814 2.888673 BFGS: 16 15:37:11 -213.396323 5.540008 BFGS: 17 15:37:11 -213.418850 6.504617 BFGS: 18 15:37:11 -213.622563 3.123371 BFGS: 19 15:37:11 -213.719129 2.490623 BFGS: 20 15:37:11 -213.865595 2.410194 BFGS: 21 15:37:11 -213.987808 2.487331 BFGS: 22 15:37:12 -214.101194 2.466270 BFGS: 23 15:37:12 -214.209177 2.297780 BFGS: 24 15:37:12 -214.311787 2.017710 BFGS: 25 15:37:12 -214.405550 1.774828 BFGS: 26 15:37:12 -214.495207 1.461728 BFGS: 27 15:37:12 -214.578508 1.280814 BFGS: 28 15:37:12 -214.658591 1.061976 BFGS: 29 15:37:12 -214.736813 0.785669 BFGS: 30 15:37:12 -214.810807 0.673389 BFGS: 31 15:37:12 -214.878340 0.670194 BFGS: 32 15:37:13 -214.943671 0.668594 BFGS: 33 15:37:13 -215.000108 0.663471 BFGS: 34 15:37:14 -215.056220 0.661214 BFGS: 35 15:37:14 -215.110525 0.653762 BFGS: 36 15:37:14 -215.164404 0.643628 BFGS: 37 15:37:15 -215.215889 0.639504 BFGS: 38 15:37:15 -215.265057 0.613110 BFGS: 39 15:37:15 -215.310899 0.605154 BFGS: 40 15:37:16 -215.355171 0.585675 BFGS: 41 15:37:16 -215.396138 0.568472 BFGS: 42 15:37:16 -215.434826 0.562272 BFGS: 43 15:37:17 -215.470478 0.581159 BFGS: 44 15:37:17 -215.504746 0.587098 BFGS: 45 15:37:17 -215.535663 0.563537 BFGS: 46 15:37:18 -215.565042 0.515603 BFGS: 47 15:37:18 -215.592337 0.457590 BFGS: 48 15:37:18 -215.618896 0.417607 BFGS: 49 15:37:19 -215.645936 0.401228 BFGS: 50 15:37:19 -215.672866 0.369132 BFGS: 51 15:37:20 -215.700065 0.328200 BFGS: 52 15:37:20 -215.727123 0.420679 BFGS: 53 15:37:20 -215.754130 0.612213 BFGS: 54 15:37:20 -215.780278 0.783383 BFGS: 55 15:37:20 -215.805150 0.949320 BFGS: 56 15:37:21 -215.827328 0.946483 BFGS: 57 15:37:21 -215.847933 0.810076 BFGS: 58 15:37:21 -215.864300 0.607370 BFGS: 59 15:37:21 -215.884004 0.661975 BFGS: 60 15:37:22 -215.896726 0.340272 BFGS: 61 15:37:22 -215.915218 0.218696 BFGS: 62 15:37:22 -215.927541 0.220649 BFGS: 63 15:37:23 -215.937479 0.209468 BFGS: 64 15:37:23 -215.944721 0.161036 BFGS: 65 15:37:23 -215.950897 0.144343 BFGS: 66 15:37:24 -215.955614 0.198705 BFGS: 67 15:37:24 -215.962095 0.189242 BFGS: 68 15:37:24 -215.967244 0.193174 BFGS: 69 15:37:24 -215.971020 0.126109 BFGS: 70 15:37:24 -215.973837 0.108028 BFGS: 71 15:37:25 -215.977298 0.104202 BFGS: 72 15:37:25 -215.981447 0.187048 BFGS: 73 15:37:25 -215.985252 0.225678 BFGS: 74 15:37:25 -215.987372 0.201869 BFGS: 75 15:37:25 -215.989529 0.100562 BFGS: 76 15:37:26 -215.991288 0.107011 BFGS: 77 15:37:26 -215.992947 0.149406 BFGS: 78 15:37:26 -215.994145 0.160150 BFGS: 79 15:37:26 -215.995228 0.131170 BFGS: 80 15:37:26 -215.996292 0.077128 BFGS: 81 15:37:27 -215.997311 0.073157 BFGS: 82 15:37:27 -215.998110 0.119366 BFGS: 83 15:37:27 -215.998764 0.123683 BFGS: 84 15:37:28 -215.999486 0.087211 BFGS: 85 15:37:28 -216.000368 0.074481 BFGS: 86 15:37:28 -216.001291 0.082351 BFGS: 87 15:37:29 -216.002134 0.101425 BFGS: 88 15:37:29 -216.002852 0.083803 BFGS: 89 15:37:29 -216.003435 0.047088 BFGS: 90 15:37:30 -216.003940 0.050621 BFGS: 91 15:37:30 -216.004467 0.078287 BFGS: 92 15:37:30 -216.005101 0.102234 BFGS: 93 15:37:31 -216.005877 0.093250 BFGS: 94 15:37:31 -216.006743 0.071415 BFGS: 95 15:37:31 -216.007611 0.061651 BFGS: 96 15:37:32 -216.008466 0.070060 BFGS: 97 15:37:32 -216.009371 0.084309 BFGS: 98 15:37:32 -216.010368 0.085866 BFGS: 99 15:37:33 -216.011353 0.108451 BFGS: 100 15:37:33 -216.011704 0.172178 BFGS: 101 15:37:33 -216.012420 0.075648 BFGS: 102 15:37:34 -216.012957 0.038920 BFGS: 103 15:37:34 -216.013001 0.102022 BFGS: 104 15:37:34 -216.013133 0.045233 BFGS: 105 15:37:35 -216.013253 0.024321 BFGS: 106 15:37:35 -216.013328 0.022635 BFGS: 107 15:37:36 -216.013463 0.079374 BFGS: 108 15:37:36 -216.013369 0.084051 BFGS: 109 15:37:36 -216.013502 0.015669 BFGS: 110 15:37:37 -216.013532 0.013330 BFGS: 111 15:37:37 -216.013420 0.082025 BFGS: 112 15:37:37 -216.013625 0.069358 BFGS: 113 15:37:37 -216.013642 0.019857 BFGS: 114 15:37:38 -216.013681 0.017427 BFGS: 115 15:37:38 -216.013629 0.069459 BFGS: 116 15:37:39 -216.013727 0.069580 BFGS: 117 15:37:39 -216.013720 0.020644 BFGS: 118 15:37:39 -216.013759 0.021145 BFGS: 119 15:37:40 -216.013777 0.064651 BFGS: 120 15:37:40 -216.013809 0.019083 BFGS: 121 15:37:40 -216.013828 0.018157 BFGS: 122 15:37:41 -216.013637 0.067145 BFGS: 123 15:37:41 -216.013849 0.062248 BFGS: 124 15:37:42 -216.013186 0.048131 BFGS: 125 15:37:42 -216.013685 0.027558 BFGS: 126 15:37:43 -216.013665 0.068057 BFGS: 127 15:37:43 -216.013845 0.019362 BFGS: 128 15:37:43 -216.013898 0.017052 BFGS: 129 15:37:44 -216.013542 0.071288 BFGS: 130 15:37:44 -216.013904 0.065444 BFGS: 131 15:37:45 -216.013843 0.023955 BFGS: 132 15:37:45 -216.013914 0.019361 BFGS: 133 15:37:45 -216.013509 0.070781 BFGS: 134 15:37:45 -216.013957 0.064899 BFGS: 135 15:37:46 -216.013832 0.027785 BFGS: 136 15:37:46 -216.013933 0.020988 BFGS: 137 15:37:47 -216.013513 0.072823 BFGS: 138 15:37:47 -216.013996 0.064529 BFGS: 139 15:37:47 -216.012669 0.070662 BFGS: 140 15:37:48 -216.013652 0.034818 BFGS: 141 15:37:48 -216.013515 0.073193 BFGS: 142 15:37:48 -216.013943 0.020692 BFGS: 143 15:37:49 -216.014034 0.014956 BFGS: 144 15:37:49 -216.013421 0.075973 BFGS: 145 15:37:50 -216.013985 0.064549 BFGS: 146 15:37:50 -216.012914 0.060924 BFGS: 147 15:37:50 -216.013714 0.032289 BFGS: 148 15:37:51 -216.013412 0.076031 BFGS: 149 15:37:51 -216.013998 0.019140 BFGS: 150 15:37:51 -216.014093 0.013968 BFGS: 151 15:37:51 -216.013355 0.077488 BFGS: 152 15:37:52 -216.013988 0.065633 BFGS: 153 15:37:52 -216.013022 0.055669 BFGS: 154 15:37:52 -216.013757 0.030961 BFGS: 155 15:37:52 -216.013332 0.077685 BFGS: 156 15:37:53 -216.014041 0.018317 BFGS: 157 15:37:53 -216.014114 0.065908 BFGS: 158 15:37:53 -216.014101 0.016304 BFGS: 159 15:37:54 -216.014126 0.015610 BFGS: 160 15:37:54 -216.013344 0.075916 BFGS: 161 15:37:54 -216.014024 0.065750 BFGS: 162 15:37:55 -216.013161 0.037404 BFGS: 163 15:37:55 -216.013843 0.024230 BFGS: 164 15:37:55 -216.013349 0.075886 BFGS: 165 15:37:55 -216.014112 0.017392 BFGS: 166 15:37:56 -216.014115 0.064020 BFGS: 167 15:37:56 -216.014146 0.016262 BFGS: 168 15:37:56 -216.014165 0.015598 BFGS: 169 15:37:57 -216.013619 0.068447 BFGS: 170 15:37:57 -216.014100 0.063570 BFGS: 171 15:37:57 -216.013257 0.032413 BFGS: 172 15:37:58 -216.013918 0.023298 BFGS: 173 15:37:58 -216.013626 0.069259 BFGS: 174 15:37:59 -216.014133 0.017768 BFGS: 175 15:37:59 -216.014184 0.064824 BFGS: 176 15:37:59 -216.014186 0.015313 BFGS: 177 15:37:59 -216.014180 0.065560 BFGS: 178 15:38:00 -216.014197 0.014663 BFGS: 179 15:38:00 -216.014199 0.064404 BFGS: 180 15:38:01 -216.014198 0.064283 BFGS: 181 15:38:01 -216.014200 0.014558 BFGS: 182 15:38:01 -216.014203 0.014524 BFGS: 183 15:38:01 -216.014083 0.063741 BFGS: 184 15:38:02 -216.014185 0.061901 BFGS: 185 15:38:02 -216.013912 0.022187 BFGS: 186 15:38:02 -216.014124 0.017986 BFGS: 187 15:38:03 -216.014087 0.063838 BFGS: 188 15:38:03 -216.014182 0.015920 BFGS: 189 15:38:03 -216.014199 0.015307 BFGS: 190 15:38:04 -216.014089 0.063043 BFGS: 191 15:38:04 -216.014207 0.014968 BFGS: 192 15:38:04 -216.014194 0.061603 BFGS: 193 15:38:05 -216.014208 0.014824 BFGS: 194 15:38:05 -216.014207 0.061396 BFGS: 195 15:38:05 -216.014209 0.014753 BFGS: 196 15:38:06 -216.014209 0.064013 BFGS: 197 15:38:06 -216.014206 0.063901 BFGS: 198 15:38:06 -216.014208 0.063619 BFGS: 199 15:38:06 -216.014112 0.027330 BFGS: 200 15:38:07 -216.014180 0.020003 BFGS: 201 15:38:07 -216.014177 0.064124 BFGS: 202 15:38:07 -216.014199 0.016893 BFGS: 203 15:38:08 -216.014205 0.015532 BFGS: 204 15:38:08 -216.014174 0.063833 BFGS: 205 15:38:08 -216.014208 0.014768 BFGS: 206 15:38:09 -216.014208 0.061429 BFGS: 207 15:38:09 -216.014208 0.014703 BFGS: 208 15:38:09 -216.014209 0.014638 BFGS: 209 15:38:09 -216.014156 0.063132 BFGS: 210 15:38:10 -216.014203 0.061459 BFGS: 211 15:38:10 -216.014044 0.026844 BFGS: 212 15:38:10 -216.014165 0.020084 BFGS: 213 15:38:10 -216.014150 0.063069 BFGS: 214 15:38:10 -216.014194 0.017368 BFGS: 215 15:38:10 -216.014203 0.015991 BFGS: 216 15:38:11 -216.014149 0.063608 BFGS: 217 15:38:11 -216.014207 0.015068 BFGS: 218 15:38:11 -216.014208 0.063975 BFGS: 219 15:38:11 -216.014207 0.014915 BFGS: 220 15:38:11 -216.014208 0.014799 BFGS: 221 15:38:12 -216.014131 0.064474 BFGS: 222 15:38:12 -216.014201 0.061570 BFGS: 223 15:38:12 -216.013973 0.033140 BFGS: 224 15:38:13 -216.014148 0.022512 BFGS: 225 15:38:13 -216.014124 0.064556 BFGS: 226 15:38:13 -216.014188 0.018247 BFGS: 227 15:38:13 -216.014200 0.016249 BFGS: 228 15:38:14 -216.014125 0.064589 BFGS: 229 15:38:14 -216.014205 0.015118 BFGS: 230 15:38:14 -216.014208 0.063556 BFGS: 231 15:38:14 -216.014167 0.062928 BFGS: 232 15:38:15 -216.014203 0.064249 BFGS: 233 15:38:15 -216.014032 0.029788 BFGS: 234 15:38:15 -216.014153 0.021917 BFGS: 235 15:38:16 -216.014117 0.064477 BFGS: 236 15:38:16 -216.014188 0.018195 BFGS: 237 15:38:16 -216.014199 0.016314 BFGS: 238 15:38:16 -216.014116 0.064665 BFGS: 239 15:38:17 -216.014205 0.015173 BFGS: 240 15:38:17 -216.014207 0.014584 BFGS: 241 15:38:17 -216.014113 0.064655 BFGS: 242 15:38:18 -216.014196 0.061851 BFGS: 243 15:38:18 -216.013871 0.037301 BFGS: 244 15:38:18 -216.014122 0.024400 BFGS: 245 15:38:18 -216.014101 0.064700 BFGS: 246 15:38:19 -216.014178 0.019404 BFGS: 247 15:38:19 -216.014195 0.017002 BFGS: 248 15:38:19 -216.014102 0.065018 BFGS: 249 15:38:20 -216.014202 0.015597 BFGS: 250 15:38:20 -216.014206 0.014655 BFGS: 251 15:38:20 -216.014094 0.065177 BFGS: 252 15:38:20 -216.014199 0.061788 BFGS: 253 15:38:21 -216.013811 0.040283 BFGS: 254 15:38:21 -216.014106 0.025714 BFGS: 255 15:38:21 -216.014086 0.065048 BFGS: 256 15:38:22 -216.014172 0.020072 BFGS: 257 15:38:22 -216.014192 0.017374 BFGS: 258 15:38:22 -216.014087 0.065398 BFGS: 259 15:38:23 -216.014200 0.015803 BFGS: 260 15:38:23 -216.014205 0.014746 BFGS: 261 15:38:24 -216.014078 0.065575 BFGS: 262 15:38:24 -216.014199 0.064435 BFGS: 263 15:38:24 -216.013860 0.038939 BFGS: 264 15:38:24 -216.014108 0.025777 BFGS: 265 15:38:25 -216.014071 0.065461 BFGS: 266 15:38:25 -216.014170 0.020190 BFGS: 267 15:38:25 -216.014191 0.017432 BFGS: 268 15:38:26 -216.014071 0.065796 BFGS: 269 15:38:26 -216.014200 0.015793 BFGS: 270 15:38:26 -216.014204 0.014840 BFGS: 271 15:38:27 -216.014062 0.065970 BFGS: 272 15:38:27 -216.014196 0.061897 BFGS: 273 15:38:27 -216.013676 0.046505 BFGS: 274 15:38:27 -216.014073 0.028315 BFGS: 275 15:38:27 -216.014051 0.065825 BFGS: 276 15:38:28 -216.014159 0.021355 BFGS: 277 15:38:28 -216.014186 0.018046 BFGS: 278 15:38:28 -216.014052 0.066246 BFGS: 279 15:38:29 -216.014197 0.016131 BFGS: 280 15:38:29 -216.014203 0.014900 BFGS: 281 15:38:29 -216.014043 0.066419 BFGS: 282 15:38:29 -216.014197 0.064505 BFGS: 283 15:38:30 -216.013755 0.044241 BFGS: 284 15:38:30 -216.014078 0.028131 BFGS: 285 15:38:31 -216.014033 0.066272 BFGS: 286 15:38:31 -216.014159 0.021346 BFGS: 287 15:38:31 -216.014185 0.018016 BFGS: 288 15:38:31 -216.014033 0.066685 BFGS: 289 15:38:32 -216.014197 0.016048 BFGS: 290 15:38:32 -216.014203 0.015011 BFGS: 291 15:38:32 -216.014025 0.066831 BFGS: 292 15:38:33 -216.014192 0.062018 BFGS: 293 15:38:33 -216.013525 0.052946 BFGS: 294 15:38:33 -216.014036 0.030937 BFGS: 295 15:38:34 -216.014010 0.066669 BFGS: 296 15:38:34 -216.014146 0.022590 BFGS: 297 15:38:34 -216.014180 0.018647 BFGS: 298 15:38:35 -216.014012 0.067174 BFGS: 299 15:38:35 -216.014195 0.016378 BFGS: 300 15:38:35 -216.014202 0.015069 BFGS: 301 15:38:36 -216.014004 0.067308 BFGS: 302 15:38:36 -216.014191 0.064637 BFGS: 303 15:38:36 -216.013641 0.049568 BFGS: 304 15:38:37 -216.014046 0.030417 BFGS: 305 15:38:37 -216.013990 0.067139 BFGS: 306 15:38:37 -216.014147 0.022420 BFGS: 307 15:38:38 -216.014180 0.018511 BFGS: 308 15:38:38 -216.013991 0.067641 BFGS: 309 15:38:38 -216.014195 0.016211 BFGS: 310 15:38:39 -216.014203 0.015189 BFGS: 311 15:38:39 -216.013986 0.067701 BFGS: 312 15:38:40 -216.014184 0.062202 BFGS: 313 15:38:40 -216.013363 0.059421 BFGS: 314 15:38:40 -216.013998 0.033454 BFGS: 315 15:38:40 -216.013965 0.067535 BFGS: 316 15:38:41 -216.014133 0.023728 BFGS: 317 15:38:41 -216.014175 0.019152 BFGS: 318 15:38:41 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7320 16:08:58 -216.013733 0.070851 BFGS: 7321 16:08:59 -216.014137 0.062696 BFGS: 7322 16:08:59 -216.011787 0.097927 BFGS: 7323 16:08:59 -216.013643 0.047526 BFGS: 7324 16:08:59 -216.013528 0.073949 BFGS: 7325 16:08:59 -216.014032 0.029141 BFGS: 7326 16:08:59 -216.014149 0.020750 BFGS: 7327 16:08:59 -216.013543 0.074484 BFGS: 7328 16:09:00 -216.014198 0.015871 BFGS: 7329 16:09:00 -216.014137 0.062793 BFGS: 7330 16:09:00 -216.014203 0.015195 BFGS: 7331 16:09:01 -216.014207 0.014943 BFGS: 7332 16:09:01 -216.013908 0.067626 BFGS: 7333 16:09:01 -216.014159 0.062301 BFGS: 7334 16:09:01 -216.011507 0.106084 BFGS: 7335 16:09:01 -216.013585 0.050445 BFGS: 7336 16:09:01 -216.013487 0.075440 BFGS: 7337 16:09:01 -216.014016 0.030197 BFGS: 7338 16:09:01 -216.014143 0.021091 BFGS: 7339 16:09:01 -216.013498 0.075534 BFGS: 7340 16:09:02 -216.014197 0.015836 BFGS: 7341 16:09:02 -216.014131 0.063004 BFGS: 7342 16:09:02 -216.014203 0.015137 BFGS: 7343 16:09:02 -216.014207 0.063905 BFGS: 7344 16:09:03 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7393 16:09:16 -216.014136 0.062804 BFGS: 7394 16:09:16 -216.014203 0.015190 BFGS: 7395 16:09:16 -216.014207 0.063829 BFGS: 7396 16:09:17 -216.014204 0.015053 BFGS: 7397 16:09:17 -216.014205 0.014947 BFGS: 7398 16:09:17 -216.013658 0.072512 BFGS: 7399 16:09:17 -216.014128 0.062957 BFGS: 7400 16:09:18 -216.011439 0.105949 BFGS: 7401 16:09:18 -216.013581 0.050449 BFGS: 7402 16:09:18 -216.013491 0.076251 BFGS: 7403 16:09:18 -216.014014 0.030105 BFGS: 7404 16:09:19 -216.014144 0.021039 BFGS: 7405 16:09:19 -216.013492 0.075547 BFGS: 7406 16:09:19 -216.014199 0.015747 BFGS: 7407 16:09:19 -216.014129 0.063047 BFGS: 7408 16:09:20 -216.014205 0.015047 BFGS: 7409 16:09:20 -216.014206 0.063965 BFGS: 7410 16:09:20 -216.014206 0.014923 BFGS: 7411 16:09:21 -216.014206 0.014821 BFGS: 7412 16:09:21 -216.013726 0.069150 BFGS: 7413 16:09:21 -216.014139 0.062488 BFGS: 7414 16:09:21 -216.012210 0.088986 BFGS: 7415 16:09:22 -216.013705 0.045872 BFGS: 7416 16:09:22 -216.013538 0.073359 BFGS: 7417 16:09:22 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7904 16:11:21 -216.014195 0.015895 BFGS: 7905 16:11:21 -216.014159 0.062834 BFGS: 7906 16:11:21 -216.014200 0.015296 BFGS: 7907 16:11:21 -216.014203 0.015013 BFGS: 7908 16:11:22 -216.013598 0.074366 BFGS: 7909 16:11:22 -216.014124 0.063403 BFGS: 7910 16:11:22 -216.011501 0.110554 BFGS: 7911 16:11:22 -216.013587 0.050705 BFGS: 7912 16:11:23 -216.013482 0.075914 BFGS: 7913 16:11:23 -216.014014 0.030168 BFGS: 7914 16:11:23 -216.014141 0.020955 BFGS: 7915 16:11:23 -216.013487 0.076217 BFGS: 7916 16:11:24 -216.014196 0.015679 BFGS: 7917 16:11:24 -216.014133 0.063276 BFGS: 7918 16:11:24 -216.014202 0.015052 BFGS: 7919 16:11:25 -216.014206 0.014949 BFGS: 7920 16:11:25 -216.013653 0.072015 BFGS: 7921 16:11:25 -216.014122 0.063240 BFGS: 7922 16:11:25 -216.011298 0.105111 BFGS: 7923 16:11:26 -216.013550 0.049965 BFGS: 7924 16:11:26 -216.013438 0.075565 BFGS: 7925 16:11:26 -216.014006 0.029968 BFGS: 7926 16:11:27 -216.014141 0.020942 BFGS: 7927 16:11:27 -216.013451 0.075370 BFGS: 7928 16:11:27 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7977 16:11:38 -216.014010 0.030213 BFGS: 7978 16:11:38 -216.014141 0.021064 BFGS: 7979 16:11:38 -216.013473 0.075797 BFGS: 7980 16:11:39 -216.014197 0.015777 BFGS: 7981 16:11:39 -216.014129 0.063102 BFGS: 7982 16:11:39 -216.014203 0.015083 BFGS: 7983 16:11:40 -216.014207 0.063965 BFGS: 7984 16:11:40 -216.014204 0.014963 BFGS: 7985 16:11:40 -216.014205 0.014878 BFGS: 7986 16:11:41 -216.013721 0.069121 BFGS: 7987 16:11:41 -216.014140 0.062469 BFGS: 7988 16:11:41 -216.012084 0.076893 BFGS: 7989 16:11:42 -216.013702 0.040859 BFGS: 7990 16:11:42 -216.013604 0.070964 BFGS: 7991 16:11:42 -216.014047 0.026692 BFGS: 7992 16:11:43 -216.014151 0.020192 BFGS: 7993 16:11:43 -216.013608 0.070867 BFGS: 7994 16:11:43 -216.014196 0.016293 BFGS: 7995 16:11:43 -216.014154 0.061856 BFGS: 7996 16:11:43 -216.014201 0.015720 BFGS: 7997 16:11:44 -216.014205 0.015240 BFGS: 7998 16:11:44 -216.013615 0.072146 BFGS: 7999 16:11:44 -216.014124 0.062659 BFGS: 8000 16:11:44 -216.011480 0.100322 BFGS: 8001 16:11:44 -216.013585 0.048763 BFGS: 8002 16:11:44 -216.013481 0.074579 BFGS: 8003 16:11:45 -216.014013 0.029779 BFGS: 8004 16:11:45 -216.014142 0.021220 BFGS: 8005 16:11:45 -216.013487 0.074310 BFGS: 8006 16:11:46 -216.014196 0.016198 BFGS: 8007 16:11:46 -216.014133 0.062522 BFGS: 8008 16:11:46 -216.014202 0.015512 BFGS: 8009 16:11:46 -216.014207 0.014865 BFGS: 8010 16:11:47 -216.013649 0.071958 BFGS: 8011 16:11:47 -216.014122 0.062843 BFGS: 8012 16:11:47 -216.011294 0.108847 BFGS: 8013 16:11:48 -216.013549 0.051069 BFGS: 8014 16:11:48 -216.013433 0.075530 BFGS: 8015 16:11:48 -216.014006 0.030509 BFGS: 8016 16:11:48 -216.014141 0.021255 BFGS: 8017 16:11:49 -216.013446 0.075651 BFGS: 8018 16:11:49 -216.014198 0.015863 BFGS: 8019 16:11:49 -216.014120 0.062996 BFGS: 8020 16:11:49 -216.014204 0.015114 BFGS: 8021 16:11:49 -216.014202 0.063895 BFGS: 8022 16:11:50 -216.014206 0.014951 BFGS: 8023 16:11:50 -216.014206 0.014812 BFGS: 8024 16:11:50 -216.013758 0.070208 BFGS: 8025 16:11:50 -216.014140 0.062627 BFGS: 8026 16:11:51 -216.011774 0.097449 BFGS: 8027 16:11:51 -216.013636 0.047043 BFGS: 8028 16:11:51 -216.013531 0.073585 BFGS: 8029 16:11:52 -216.014028 0.029047 BFGS: 8030 16:11:52 -216.014146 0.020808 BFGS: 8031 16:11:52 -216.013537 0.074314 BFGS: 8032 16:11:53 -216.014196 0.015966 BFGS: 8033 16:11:53 -216.014140 0.062715 BFGS: 8034 16:11:53 -216.014202 0.015307 BFGS: 8035 16:11:53 -216.014206 0.014841 BFGS: 8036 16:11:54 -216.013646 0.072531 BFGS: 8037 16:11:54 -216.014124 0.063066 BFGS: 8038 16:11:54 -216.011375 0.108422 BFGS: 8039 16:11:54 -216.013563 0.050700 BFGS: 8040 16:11:54 -216.013457 0.075659 BFGS: 8041 16:11:55 -216.014008 0.030306 BFGS: 8042 16:11:55 -216.014141 0.021124 BFGS: 8043 16:11:55 -216.013465 0.075766 BFGS: 8044 16:11:55 -216.014197 0.015802 BFGS: 8045 16:11:56 -216.014127 0.063074 BFGS: 8046 16:11:56 -216.014203 0.015094 BFGS: 8047 16:11:56 -216.014206 0.063945 BFGS: 8048 16:11:57 -216.014205 0.014964 BFGS: 8049 16:11:57 -216.014205 0.014859 BFGS: 8050 16:11:57 -216.013708 0.069783 BFGS: 8051 16:11:57 -216.014137 0.062578 BFGS: 8052 16:11:58 -216.011941 0.082733 BFGS: 8053 16:11:58 -216.013674 0.042853 BFGS: 8054 16:11:58 -216.013567 0.071938 BFGS: 8055 16:11:58 -216.014039 0.027459 BFGS: 8056 16:11:59 -216.014149 0.020389 BFGS: 8057 16:11:59 -216.013573 0.071932 BFGS: 8058 16:11:59 -216.014196 0.016170 BFGS: 8059 16:12:00 -216.014147 0.062133 BFGS: 8060 16:12:00 -216.014202 0.015565 BFGS: 8061 16:12:00 -216.014206 0.015039 BFGS: 8062 16:12:01 -216.013629 0.072051 BFGS: 8063 16:12:01 -216.014123 0.062761 BFGS: 8064 16:12:01 -216.011436 0.102292 BFGS: 8065 16:12:02 -216.013576 0.049272 BFGS: 8066 16:12:02 -216.013469 0.074867 BFGS: 8067 16:12:02 -216.014011 0.029915 BFGS: 8068 16:12:02 -216.014141 0.021191 BFGS: 8069 16:12:03 -216.013476 0.074647 BFGS: 8070 16:12:03 -216.014196 0.016091 BFGS: 8071 16:12:03 -216.014130 0.062657 BFGS: 8072 16:12:03 -216.014202 0.015397 BFGS: 8073 16:12:03 -216.014207 0.014705 BFGS: 8074 16:12:03 -216.013703 0.070959 BFGS: 8075 16:12:03 -216.014128 0.062750 BFGS: 8076 16:12:03 -216.011281 0.108426 BFGS: 8077 16:12:04 -216.013545 0.051023 BFGS: 8078 16:12:04 -216.013431 0.075547 BFGS: 8079 16:12:04 -216.014004 0.030481 BFGS: 8080 16:12:04 -216.014141 0.021239 BFGS: 8081 16:12:04 -216.013444 0.075615 BFGS: 8082 16:12:04 -216.014198 0.015858 BFGS: 8083 16:12:04 -216.014120 0.062995 BFGS: 8084 16:12:04 -216.014204 0.015112 BFGS: 8085 16:12:05 -216.014202 0.063898 BFGS: 8086 16:12:05 -216.014206 0.014951 BFGS: 8087 16:12:05 -216.014206 0.014815 BFGS: 8088 16:12:05 -216.013744 0.070344 BFGS: 8089 16:12:06 -216.014138 0.062653 BFGS: 8090 16:12:06 -216.011693 0.098488 BFGS: 8091 16:12:06 -216.013620 0.047498 BFGS: 8092 16:12:06 -216.013513 0.073770 BFGS: 8093 16:12:07 -216.014024 0.029230 BFGS: 8094 16:12:07 -216.014145 0.020874 BFGS: 8095 16:12:07 -216.013521 0.074437 BFGS: 8096 16:12:07 -216.014197 0.015963 BFGS: 8097 16:12:08 -216.014137 0.062739 BFGS: 8098 16:12:08 -216.014203 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8123 16:12:15 -216.014142 0.062266 BFGS: 8124 16:12:15 -216.014202 0.015491 BFGS: 8125 16:12:15 -216.014206 0.014929 BFGS: 8126 16:12:16 -216.013645 0.071828 BFGS: 8127 16:12:16 -216.014124 0.062781 BFGS: 8128 16:12:16 -216.011404 0.103393 BFGS: 8129 16:12:17 -216.013570 0.049584 BFGS: 8130 16:12:17 -216.013460 0.075044 BFGS: 8131 16:12:17 -216.014010 0.030001 BFGS: 8132 16:12:17 -216.014141 0.021185 BFGS: 8133 16:12:18 -216.013469 0.074823 BFGS: 8134 16:12:18 -216.014196 0.016041 BFGS: 8135 16:12:18 -216.014128 0.062722 BFGS: 8136 16:12:18 -216.014203 0.015342 BFGS: 8137 16:12:19 -216.014207 0.014716 BFGS: 8138 16:12:19 -216.013851 0.068191 BFGS: 8139 16:12:19 -216.014150 0.062315 BFGS: 8140 16:12:20 -216.011268 0.108329 BFGS: 8141 16:12:20 -216.013537 0.051201 BFGS: 8142 16:12:20 -216.013429 0.075530 BFGS: 8143 16:12:21 -216.014002 0.030552 BFGS: 8144 16:12:21 -216.014140 0.021277 BFGS: 8145 16:12:21 -216.013442 0.075604 BFGS: 8146 16:12:21 -216.014198 0.015883 BFGS: 8147 16:12:21 -216.014120 0.062981 BFGS: 8148 16:12:22 -216.014204 0.015138 BFGS: 8149 16:12:22 -216.014203 0.063883 BFGS: 8150 16:12:22 -216.014205 0.014979 BFGS: 8151 16:12:22 -216.014206 0.014847 BFGS: 8152 16:12:23 -216.013721 0.070741 BFGS: 8153 16:12:23 -216.014135 0.062707 BFGS: 8154 16:12:23 -216.011634 0.099690 BFGS: 8155 16:12:23 -216.013609 0.047913 BFGS: 8156 16:12:24 -216.013500 0.073961 BFGS: 8157 16:12:24 -216.014021 0.029384 BFGS: 8158 16:12:24 -216.014144 0.020919 BFGS: 8159 16:12:24 -216.013509 0.074587 BFGS: 8160 16:12:25 -216.014197 0.015948 BFGS: 8161 16:12:25 -216.014134 0.062774 BFGS: 8162 16:12:25 -216.014203 0.015263 BFGS: 8163 16:12:25 -216.014207 0.014810 BFGS: 8164 16:12:26 -216.013707 0.071293 BFGS: 8165 16:12:26 -216.014130 0.062891 BFGS: 8166 16:12:26 -216.011333 0.108914 BFGS: 8167 16:12:26 -216.013553 0.050986 BFGS: 8168 16:12:27 -216.013447 0.075756 BFGS: 8169 16:12:27 -216.014006 0.030412 BFGS: 8170 16:12:27 -216.014140 0.021158 BFGS: 8171 16:12:27 -216.013456 0.075810 BFGS: 8172 16:12:28 -216.014197 0.015805 BFGS: 8173 16:12:28 -216.014125 0.063079 BFGS: 8174 16:12:28 -216.014204 0.015087 BFGS: 8175 16:12:28 -216.014206 0.063945 BFGS: 8176 16:12:28 -216.014205 0.014952 BFGS: 8177 16:12:28 -216.014206 0.014842 BFGS: 8178 16:12:28 -216.013692 0.070223 BFGS: 8179 16:12:29 -216.014133 0.062659 BFGS: 8180 16:12:29 -216.011768 0.088392 BFGS: 8181 16:12:29 -216.013639 0.044735 BFGS: 8182 16:12:29 -216.013525 0.072735 BFGS: 8183 16:12:30 -216.014030 0.028179 BFGS: 8184 16:12:30 -216.014147 0.020596 BFGS: 8185 16:12:30 -216.013535 0.072803 BFGS: 8186 16:12:30 -216.014197 0.016089 BFGS: 8187 16:12:31 -216.014139 0.062347 BFGS: 8188 16:12:31 -216.014202 0.015447 BFGS: 8189 16:12:31 -216.014206 0.014848 BFGS: 8190 16:12:31 -216.013663 0.071512 BFGS: 8191 16:12:32 -216.014125 0.062764 BFGS: 8192 16:12:32 -216.011378 0.104116 BFGS: 8193 16:12:32 -216.013564 0.049808 BFGS: 8194 16:12:33 -216.013454 0.075157 BFGS: 8195 16:12:33 -216.014008 0.030069 BFGS: 8196 16:12:33 -216.014141 0.021188 BFGS: 8197 16:12:33 -216.013464 0.074934 BFGS: 8198 16:12:34 -216.014197 0.016013 BFGS: 8199 16:12:34 -216.014127 0.062760 BFGS: 8200 16:12:34 -216.014203 0.015310 BFGS: 8201 16:12:34 -216.014207 0.063740 BFGS: 8202 16:12:35 -216.014204 0.015165 BFGS: 8203 16:12:35 -216.014205 0.015051 BFGS: 8204 16:12:35 -216.013700 0.071088 BFGS: 8205 16:12:35 -216.014136 0.062675 BFGS: 8206 16:12:36 -216.011938 0.091780 BFGS: 8207 16:12:36 -216.013670 0.045188 BFGS: 8208 16:12:36 -216.013568 0.072757 BFGS: 8209 16:12:36 -216.014037 0.028379 BFGS: 8210 16:12:37 -216.014149 0.020613 BFGS: 8211 16:12:37 -216.013572 0.073608 BFGS: 8212 16:12:38 -216.014196 0.016004 BFGS: 8213 16:12:38 -216.014147 0.062566 BFGS: 8214 16:12:38 -216.014202 0.015367 BFGS: 8215 16:12:38 -216.014206 0.014839 BFGS: 8216 16:12:38 -216.013631 0.072915 BFGS: 8217 16:12:38 -216.014124 0.063071 BFGS: 8218 16:12:38 -216.011438 0.107112 BFGS: 8219 16:12:38 -216.013574 0.050246 BFGS: 8220 16:12:39 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8415 16:13:19 -216.013459 0.075666 BFGS: 8416 16:13:19 -216.014197 0.015855 BFGS: 8417 16:13:19 -216.014127 0.063014 BFGS: 8418 16:13:19 -216.014203 0.015151 BFGS: 8419 16:13:19 -216.014207 0.063894 BFGS: 8420 16:13:20 -216.014204 0.015019 BFGS: 8421 16:13:20 -216.014205 0.014913 BFGS: 8422 16:13:20 -216.013678 0.070426 BFGS: 8423 16:13:20 -216.014133 0.062665 BFGS: 8424 16:13:20 -216.011824 0.087230 BFGS: 8425 16:13:20 -216.013650 0.044257 BFGS: 8426 16:13:20 -216.013533 0.072515 BFGS: 8427 16:13:20 -216.014033 0.027987 BFGS: 8428 16:13:20 -216.014148 0.020511 BFGS: 8429 16:13:20 -216.013543 0.072703 BFGS: 8430 16:13:21 -216.014197 0.016061 BFGS: 8431 16:13:21 -216.014141 0.062355 BFGS: 8432 16:13:21 -216.014202 0.015423 BFGS: 8433 16:13:21 -216.014206 0.014844 BFGS: 8434 16:13:21 -216.013653 0.071678 BFGS: 8435 16:13:22 -216.014124 0.062800 BFGS: 8436 16:13:22 -216.011393 0.103408 BFGS: 8437 16:13:22 -216.013566 0.049571 BFGS: 8438 16:13:22 -216.013456 0.075120 BFGS: 8439 16:13:23 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8634 16:14:05 -216.014197 0.015985 BFGS: 8635 16:14:06 -216.014125 0.062826 BFGS: 8636 16:14:06 -216.014203 0.015269 BFGS: 8637 16:14:06 -216.014206 0.063781 BFGS: 8638 16:14:06 -216.014204 0.015120 BFGS: 8639 16:14:07 -216.014205 0.015003 BFGS: 8640 16:14:07 -216.013672 0.071375 BFGS: 8641 16:14:07 -216.014131 0.062748 BFGS: 8642 16:14:07 -216.011710 0.095922 BFGS: 8643 16:14:08 -216.013623 0.046717 BFGS: 8644 16:14:08 -216.013515 0.073477 BFGS: 8645 16:14:08 -216.014025 0.028945 BFGS: 8646 16:14:08 -216.014145 0.020786 BFGS: 8647 16:14:09 -216.013522 0.074131 BFGS: 8648 16:14:09 -216.014197 0.015965 BFGS: 8649 16:14:09 -216.014137 0.062680 BFGS: 8650 16:14:09 -216.014203 0.015295 BFGS: 8651 16:14:10 -216.014207 0.014803 BFGS: 8652 16:14:10 -216.013674 0.071834 BFGS: 8653 16:14:10 -216.014126 0.062946 BFGS: 8654 16:14:10 -216.011345 0.107882 BFGS: 8655 16:14:10 -216.013554 0.050640 BFGS: 8656 16:14:11 -216.013448 0.075606 BFGS: 8657 16:14:11 -216.014005 0.030315 BFGS: 8658 16:14:11 -216.014140 0.021165 BFGS: 8659 16:14:11 -216.013455 0.075674 BFGS: 8660 16:14:11 -216.014197 0.015864 BFGS: 8661 16:14:11 -216.014128 0.063013 BFGS: 8662 16:14:11 -216.014203 0.015161 BFGS: 8663 16:14:11 -216.014208 0.014822 BFGS: 8664 16:14:11 -216.013816 0.068923 BFGS: 8665 16:14:11 -216.014145 0.062582 BFGS: 8666 16:14:12 -216.011200 0.109027 BFGS: 8667 16:14:12 -216.013523 0.051325 BFGS: 8668 16:14:12 -216.013413 0.075782 BFGS: 8669 16:14:12 -216.013998 0.030543 BFGS: 8670 16:14:12 -216.014139 0.021208 BFGS: 8671 16:14:12 -216.013425 0.075810 BFGS: 8672 16:14:12 -216.014198 0.015790 BFGS: 8673 16:14:13 -216.014119 0.063094 BFGS: 8674 16:14:13 -216.014204 0.015048 BFGS: 8675 16:14:13 -216.014203 0.063967 BFGS: 8676 16:14:13 -216.014205 0.014896 BFGS: 8677 16:14:13 -216.014206 0.014815 BFGS: 8678 16:14:14 -216.013701 0.070243 BFGS: 8679 16:14:14 -216.014132 0.062682 BFGS: 8680 16:14:14 -216.011565 0.094656 BFGS: 8681 16:14:14 -216.013596 0.046750 BFGS: 8682 16:14:14 -216.013475 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8707 16:14:21 -216.014129 0.062597 BFGS: 8708 16:14:21 -216.011925 0.090441 BFGS: 8709 16:14:21 -216.013629 0.046831 BFGS: 8710 16:14:22 -216.013438 0.073892 BFGS: 8711 16:14:22 -216.014025 0.028241 BFGS: 8712 16:14:22 -216.014146 0.020633 BFGS: 8713 16:14:23 -216.013456 0.073297 BFGS: 8714 16:14:23 -216.014198 0.016265 BFGS: 8715 16:14:23 -216.014120 0.062210 BFGS: 8716 16:14:23 -216.014204 0.015537 BFGS: 8717 16:14:24 -216.014200 0.063490 BFGS: 8718 16:14:24 -216.014205 0.015280 BFGS: 8719 16:14:24 -216.014206 0.015071 BFGS: 8720 16:14:24 -216.013887 0.071612 BFGS: 8721 16:14:25 -216.014158 0.062506 BFGS: 8722 16:14:25 -216.012308 0.123698 BFGS: 8723 16:14:25 -216.013740 0.056124 BFGS: 8724 16:14:25 -216.013732 0.079010 BFGS: 8725 16:14:26 -216.014050 0.031070 BFGS: 8726 16:14:26 -216.014146 0.021069 BFGS: 8727 16:14:26 -216.013690 0.078881 BFGS: 8728 16:14:26 -216.014191 0.016239 BFGS: 8729 16:14:27 -216.014186 0.063394 BFGS: 8730 16:14:27 -216.014197 0.015760 BFGS: 8731 16:14:27 -216.014200 0.015377 BFGS: 8732 16:14:28 -216.013491 0.075715 BFGS: 8733 16:14:28 -216.014124 0.063738 BFGS: 8734 16:14:28 -216.011182 0.109669 BFGS: 8735 16:14:28 -216.013525 0.051201 BFGS: 8736 16:14:29 -216.013415 0.076933 BFGS: 8737 16:14:29 -216.013999 0.030233 BFGS: 8738 16:14:29 -216.014139 0.020857 BFGS: 8739 16:14:29 -216.013423 0.076296 BFGS: 8740 16:14:30 -216.014198 0.015476 BFGS: 8741 16:14:30 -216.014119 0.063408 BFGS: 8742 16:14:30 -216.014205 0.014788 BFGS: 8743 16:14:31 -216.014204 0.064230 BFGS: 8744 16:14:31 -216.014206 0.014761 BFGS: 8745 16:14:31 -216.014207 0.014740 BFGS: 8746 16:14:31 -216.013762 0.068355 BFGS: 8747 16:14:32 -216.014143 0.062170 BFGS: 8748 16:14:32 -216.012532 0.081382 BFGS: 8749 16:14:32 -216.013756 0.043698 BFGS: 8750 16:14:32 -216.013572 0.072740 BFGS: 8751 16:14:33 -216.014058 0.027109 BFGS: 8752 16:14:33 -216.014152 0.019950 BFGS: 8753 16:14:33 -216.013572 0.072615 BFGS: 8754 16:14:34 -216.014194 0.016934 BFGS: 8755 16:14:34 -216.014148 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8780 16:14:40 -216.014196 0.015730 BFGS: 8781 16:14:41 -216.014137 0.063449 BFGS: 8782 16:14:41 -216.014202 0.015022 BFGS: 8783 16:14:41 -216.014207 0.014728 BFGS: 8784 16:14:41 -216.013588 0.073162 BFGS: 8785 16:14:41 -216.014116 0.063437 BFGS: 8786 16:14:41 -216.011189 0.107143 BFGS: 8787 16:14:41 -216.013527 0.050481 BFGS: 8788 16:14:42 -216.013405 0.075975 BFGS: 8789 16:14:42 -216.013999 0.030099 BFGS: 8790 16:14:42 -216.014140 0.020934 BFGS: 8791 16:14:42 -216.013419 0.075609 BFGS: 8792 16:14:42 -216.014198 0.015654 BFGS: 8793 16:14:42 -216.014117 0.063127 BFGS: 8794 16:14:43 -216.014205 0.014944 BFGS: 8795 16:14:43 -216.014202 0.064033 BFGS: 8796 16:14:43 -216.014206 0.014801 BFGS: 8797 16:14:43 -216.014207 0.014736 BFGS: 8798 16:14:44 -216.013732 0.068847 BFGS: 8799 16:14:44 -216.014135 0.062497 BFGS: 8800 16:14:44 -216.011954 0.091238 BFGS: 8801 16:14:44 -216.013631 0.047255 BFGS: 8802 16:14:45 -216.013437 0.074046 BFGS: 8803 16:14:45 -216.014025 0.028408 BFGS: 8804 16:14:45 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0.076804 BFGS: 8829 16:14:50 -216.013997 0.030291 BFGS: 8830 16:14:51 -216.014139 0.020972 BFGS: 8831 16:14:51 -216.013424 0.076127 BFGS: 8832 16:14:51 -216.014198 0.015571 BFGS: 8833 16:14:51 -216.014120 0.063310 BFGS: 8834 16:14:51 -216.014205 0.014861 BFGS: 8835 16:14:51 -216.014205 0.064158 BFGS: 8836 16:14:52 -216.014206 0.014744 BFGS: 8837 16:14:52 -216.014207 0.014709 BFGS: 8838 16:14:52 -216.013755 0.068561 BFGS: 8839 16:14:53 -216.014143 0.062226 BFGS: 8840 16:14:53 -216.012607 0.080129 BFGS: 8841 16:14:53 -216.013775 0.043103 BFGS: 8842 16:14:53 -216.013589 0.072399 BFGS: 8843 16:14:54 -216.014064 0.026844 BFGS: 8844 16:14:54 -216.014154 0.019710 BFGS: 8845 16:14:54 -216.013592 0.072286 BFGS: 8846 16:14:54 -216.014194 0.016666 BFGS: 8847 16:14:55 -216.014151 0.061261 BFGS: 8848 16:14:55 -216.014199 0.016158 BFGS: 8849 16:14:55 -216.014203 0.015687 BFGS: 8850 16:14:55 -216.013560 0.072785 BFGS: 8851 16:14:56 -216.014114 0.062555 BFGS: 8852 16:14:56 -216.011217 0.110373 BFGS: 8853 16:14:56 -216.013529 0.051426 BFGS: 8854 16:14:57 -216.013400 0.074987 BFGS: 8855 16:14:57 -216.013998 0.030829 BFGS: 8856 16:14:57 -216.014138 0.021529 BFGS: 8857 16:14:58 -216.013416 0.075565 BFGS: 8858 16:14:58 -216.014196 0.016083 BFGS: 8859 16:14:58 -216.014117 0.062852 BFGS: 8860 16:14:58 -216.014203 0.015299 BFGS: 8861 16:14:58 -216.014202 0.063751 BFGS: 8862 16:14:59 -216.014204 0.015103 BFGS: 8863 16:14:59 -216.014205 0.014946 BFGS: 8864 16:14:59 -216.013759 0.071961 BFGS: 8865 16:15:00 -216.014140 0.062776 BFGS: 8866 16:15:00 -216.011744 0.106879 BFGS: 8867 16:15:00 -216.013630 0.051861 BFGS: 8868 16:15:00 -216.013596 0.077996 BFGS: 8869 16:15:00 -216.014021 0.030426 BFGS: 8870 16:15:00 -216.014141 0.021197 BFGS: 8871 16:15:01 -216.013569 0.076569 BFGS: 8872 16:15:01 -216.014195 0.015901 BFGS: 8873 16:15:01 -216.014157 0.063114 BFGS: 8874 16:15:01 -216.014200 0.015320 BFGS: 8875 16:15:01 -216.014205 0.014857 BFGS: 8876 16:15:01 -216.013530 0.074428 BFGS: 8877 16:15:02 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8999 16:15:31 -216.013410 0.075316 BFGS: 9000 16:15:32 -216.014199 0.015861 BFGS: 9001 16:15:32 -216.014115 0.062933 BFGS: 9002 16:15:32 -216.014205 0.015116 BFGS: 9003 16:15:32 -216.014202 0.063872 BFGS: 9004 16:15:33 -216.014207 0.014936 BFGS: 9005 16:15:33 -216.014207 0.014774 BFGS: 9006 16:15:33 -216.013777 0.069684 BFGS: 9007 16:15:33 -216.014142 0.062541 BFGS: 9008 16:15:34 -216.011875 0.100874 BFGS: 9009 16:15:34 -216.013641 0.047246 BFGS: 9010 16:15:34 -216.013474 0.073204 BFGS: 9011 16:15:35 -216.014030 0.029049 BFGS: 9012 16:15:35 -216.014146 0.020680 BFGS: 9013 16:15:35 -216.013492 0.074746 BFGS: 9014 16:15:35 -216.014196 0.015826 BFGS: 9015 16:15:36 -216.014132 0.062900 BFGS: 9016 16:15:36 -216.014201 0.015171 BFGS: 9017 16:15:36 -216.014206 0.015060 BFGS: 9018 16:15:36 -216.013672 0.071664 BFGS: 9019 16:15:36 -216.014124 0.063025 BFGS: 9020 16:15:37 -216.011233 0.111747 BFGS: 9021 16:15:37 -216.013529 0.051328 BFGS: 9022 16:15:37 -216.013399 0.075535 BFGS: 9023 16:15:37 -216.013998 0.030514 BFGS: 9024 16:15:37 -216.014137 0.021139 BFGS: 9025 16:15:38 -216.013415 0.076062 BFGS: 9026 16:15:38 -216.014196 0.015741 BFGS: 9027 16:15:38 -216.014118 0.063191 BFGS: 9028 16:15:39 -216.014202 0.015102 BFGS: 9029 16:15:39 -216.014203 0.064026 BFGS: 9030 16:15:39 -216.014204 0.015047 BFGS: 9031 16:15:39 -216.014205 0.015006 BFGS: 9032 16:15:39 -216.013714 0.069670 BFGS: 9033 16:15:40 -216.014135 0.062589 BFGS: 9034 16:15:40 -216.011646 0.084922 BFGS: 9035 16:15:40 -216.013608 0.044652 BFGS: 9036 16:15:41 -216.013552 0.074210 BFGS: 9037 16:15:41 -216.014017 0.028230 BFGS: 9038 16:15:41 -216.014142 0.020782 BFGS: 9039 16:15:41 -216.013544 0.072449 BFGS: 9040 16:15:41 -216.014196 0.016297 BFGS: 9041 16:15:42 -216.014147 0.062101 BFGS: 9042 16:15:42 -216.014202 0.015655 BFGS: 9043 16:15:42 -216.014207 0.015129 BFGS: 9044 16:15:42 -216.013575 0.072665 BFGS: 9045 16:15:42 -216.014118 0.062811 BFGS: 9046 16:15:43 -216.011178 0.103570 BFGS: 9047 16:15:43 -216.013524 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9072 16:15:49 -216.011469 0.110002 BFGS: 9073 16:15:50 -216.013567 0.050321 BFGS: 9074 16:15:50 -216.013418 0.075113 BFGS: 9075 16:15:50 -216.014007 0.030119 BFGS: 9076 16:15:50 -216.014139 0.020969 BFGS: 9077 16:15:51 -216.013434 0.075971 BFGS: 9078 16:15:51 -216.014195 0.015724 BFGS: 9079 16:15:51 -216.014123 0.063198 BFGS: 9080 16:15:51 -216.014201 0.015253 BFGS: 9081 16:15:51 -216.014205 0.064034 BFGS: 9082 16:15:52 -216.014202 0.015185 BFGS: 9083 16:15:52 -216.014203 0.015136 BFGS: 9084 16:15:52 -216.013751 0.068534 BFGS: 9085 16:15:52 -216.014143 0.062382 BFGS: 9086 16:15:53 -216.012109 0.072070 BFGS: 9087 16:15:53 -216.013699 0.039557 BFGS: 9088 16:15:53 -216.013661 0.071989 BFGS: 9089 16:15:53 -216.014042 0.026188 BFGS: 9090 16:15:54 -216.014148 0.020104 BFGS: 9091 16:15:54 -216.013651 0.070155 BFGS: 9092 16:15:54 -216.014195 0.016404 BFGS: 9093 16:15:54 -216.014167 0.061754 BFGS: 9094 16:15:55 -216.014201 0.015856 BFGS: 9095 16:15:55 -216.014205 0.015437 BFGS: 9096 16:15:55 -216.013576 0.072397 BFGS: 9097 16:15:56 -216.014126 0.062566 BFGS: 9098 16:15:56 -216.011319 0.097029 BFGS: 9099 16:15:56 -216.013549 0.048762 BFGS: 9100 16:15:57 -216.013481 0.075491 BFGS: 9101 16:15:57 -216.014001 0.029876 BFGS: 9102 16:15:57 -216.014137 0.021424 BFGS: 9103 16:15:57 -216.013474 0.074007 BFGS: 9104 16:15:58 -216.014196 0.016417 BFGS: 9105 16:15:58 -216.014138 0.062296 BFGS: 9106 16:15:58 -216.014202 0.015726 BFGS: 9107 16:15:58 -216.014207 0.015136 BFGS: 9108 16:15:59 -216.013560 0.073002 BFGS: 9109 16:15:59 -216.014114 0.062885 BFGS: 9110 16:15:59 -216.011138 0.109386 BFGS: 9111 16:15:59 -216.013516 0.051397 BFGS: 9112 16:16:00 -216.013393 0.075600 BFGS: 9113 16:16:00 -216.013996 0.030682 BFGS: 9114 16:16:00 -216.014139 0.021367 BFGS: 9115 16:16:01 -216.013406 0.075667 BFGS: 9116 16:16:01 -216.014199 0.015927 BFGS: 9117 16:16:01 -216.014116 0.062951 BFGS: 9118 16:16:01 -216.014205 0.015161 BFGS: 9119 16:16:01 -216.014202 0.063847 BFGS: 9120 16:16:02 -216.014206 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-216.013602 0.047051 BFGS: 9900 16:18:57 -216.013507 0.073133 BFGS: 9901 16:18:57 -216.014015 0.028189 BFGS: 9902 16:18:57 -216.014140 0.020499 BFGS: 9903 16:18:57 -216.013506 0.072513 BFGS: 9904 16:18:57 -216.014194 0.016539 BFGS: 9905 16:18:58 -216.014145 0.061855 BFGS: 9906 16:18:58 -216.014200 0.015985 BFGS: 9907 16:18:58 -216.014205 0.015508 BFGS: 9908 16:18:58 -216.013510 0.072308 BFGS: 9909 16:18:59 -216.014109 0.062626 BFGS: 9910 16:18:59 -216.011032 0.102725 BFGS: 9911 16:18:59 -216.013486 0.049609 BFGS: 9912 16:18:59 -216.013356 0.074233 BFGS: 9913 16:19:00 -216.013986 0.030243 BFGS: 9914 16:19:00 -216.014135 0.021507 BFGS: 9915 16:19:00 -216.013371 0.074410 BFGS: 9916 16:19:00 -216.014197 0.016342 BFGS: 9917 16:19:01 -216.014112 0.062484 BFGS: 9918 16:19:01 -216.014204 0.015566 BFGS: 9919 16:19:01 -216.014203 0.063512 BFGS: 9920 16:19:02 -216.014206 0.015336 BFGS: 9921 16:19:02 -216.014207 0.015154 BFGS: 9922 16:19:02 -216.013726 0.073161 BFGS: 9923 16:19:02 -216.014136 0.062791 BFGS: 9924 16:19:03 -216.011722 0.128283 BFGS: 9925 16:19:03 -216.013624 0.057886 BFGS: 9926 16:19:03 -216.013518 0.079460 BFGS: 9927 16:19:03 -216.014021 0.032203 BFGS: 9928 16:19:04 -216.014140 0.021472 BFGS: 9929 16:19:04 -216.013504 0.079086 BFGS: 9930 16:19:04 -216.014192 0.015787 BFGS: 9931 16:19:04 -216.014145 0.063601 BFGS: 9932 16:19:04 -216.014199 0.015113 BFGS: 9933 16:19:05 -216.014203 0.014950 BFGS: 9934 16:19:05 -216.013498 0.075640 BFGS: 9935 16:19:05 -216.014108 0.063864 BFGS: 9936 16:19:05 -216.011009 0.118958 BFGS: 9937 16:19:06 -216.013486 0.053414 BFGS: 9938 16:19:06 -216.013364 0.077709 BFGS: 9939 16:19:06 -216.013985 0.030941 BFGS: 9940 16:19:06 -216.014133 0.021073 BFGS: 9941 16:19:07 -216.013371 0.077442 BFGS: 9942 16:19:07 -216.014196 0.015491 BFGS: 9943 16:19:07 -216.014114 0.063681 BFGS: 9944 16:19:07 -216.014203 0.014978 BFGS: 9945 16:19:07 -216.014204 0.064382 BFGS: 9946 16:19:08 -216.014204 0.014928 BFGS: 9947 16:19:08 -216.014205 0.014889 BFGS: 9948 16:19:08 -216.013709 0.067912 BFGS: 9949 16:19:08 -216.014135 0.062363 BFGS: 9950 16:19:09 -216.011814 0.095276 BFGS: 9951 16:19:09 -216.013632 0.045363 BFGS: 9952 16:19:09 -216.013540 0.070755 BFGS: 9953 16:19:09 -216.014023 0.027158 BFGS: 9954 16:19:10 -216.014142 0.020200 BFGS: 9955 16:19:10 -216.013539 0.070460 BFGS: 9956 16:19:10 -216.014194 0.016843 BFGS: 9957 16:19:10 -216.014151 0.061340 BFGS: 9958 16:19:11 -216.014200 0.016326 BFGS: 9959 16:19:11 -216.014204 0.015893 BFGS: 9960 16:19:11 -216.013506 0.072063 BFGS: 9961 16:19:12 -216.014111 0.062322 BFGS: 9962 16:19:12 -216.011100 0.100058 BFGS: 9963 16:19:12 -216.013494 0.049093 BFGS: 9964 16:19:12 -216.013363 0.074004 BFGS: 9965 16:19:13 -216.013987 0.030062 BFGS: 9966 16:19:13 -216.014135 0.021566 BFGS: 9967 16:19:13 -216.013378 0.073975 BFGS: 9968 16:19:13 -216.014197 0.016601 BFGS: 9969 16:19:14 -216.014115 0.062232 BFGS: 9970 16:19:14 -216.014204 0.015841 BFGS: 9971 16:19:14 -216.014204 0.063312 BFGS: 9972 16:19:14 -216.014205 0.015595 BFGS: 9973 16:19:14 -216.014206 0.015407 BFGS: 9974 16:19:15 -216.013731 0.074297 BFGS: 9975 16:19:15 -216.014138 0.062772 BFGS: 9976 16:19:15 -216.011996 0.133480 BFGS: 9977 16:19:15 -216.013680 0.060280 BFGS: 9978 16:19:16 -216.013581 0.080324 BFGS: 9979 16:19:16 -216.014037 0.032787 BFGS: 9980 16:19:16 -216.014144 0.021532 BFGS: 9981 16:19:17 -216.013566 0.079956 BFGS: 9982 16:19:17 -216.014192 0.015854 BFGS: 9983 16:19:17 -216.014157 0.063615 BFGS: 9984 16:19:17 -216.014198 0.015200 BFGS: 9985 16:19:18 -216.014202 0.015027 BFGS: 9986 16:19:18 -216.013496 0.077124 BFGS: 9987 16:19:18 -216.014113 0.064065 BFGS: 9988 16:19:19 -216.011087 0.126215 BFGS: 9989 16:19:19 -216.013501 0.055440 BFGS: 9990 16:19:19 -216.013386 0.079185 BFGS: 9991 16:19:19 -216.013987 0.031402 BFGS: 9992 16:19:20 -216.014132 0.021093 BFGS: 9993 16:19:20 -216.013386 0.078733 BFGS: 9994 16:19:20 -216.014194 0.015433 BFGS: 9995 16:19:20 -216.014120 0.064019 BFGS: 9996 16:19:21 -216.014201 0.015079 BFGS: 9997 16:19:21 -216.014207 0.014918 BFGS: 9998 16:19:21 -216.013677 0.071023 BFGS: 9999 16:19:22 -216.014123 0.063426 BFGS: 10000 16:19:22 -216.010971 0.106032 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07637659409464724 eV/Angstrom Maximum stress component: 0.0008446415684822612 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.99450928 0.70501224 0.9939204 ] [0.00549072 0.29498776 0.0060796 ] [0.50551039 0.20506288 0.00598559] [0.49448961 0.79493712 0.99401441] [0.61121465 0.45544537 0.47953746] [0.38878535 0.54455463 0.52046254] [0.88872704 0.95451469 0.51974544] [0.11127296 0.04548531 0.48025456] [0.27882256 0.76090609 0.96968348] [0.72117744 0.23909391 0.03031652] [0.22117648 0.26068081 0.03009029] [0.77882352 0.73931919 0.96990971] [0.76544127 0.54910238 0.24922059] [0.23455873 0.45089762 0.75077941] [0.73463079 0.04959019 0.75116039] [0.26536921 0.95040981 0.24883961] [0.22422864 0.59929891 0.52594886] [0.77577136 0.40070109 0.47405114] [0.27582201 0.09878889 0.47378776] [0.72417799 0.90121111 0.52621224] [0.78095469 0.22597795 0.64674195] [0.21904531 0.77402205 0.35325805] [0.71881163 0.72569712 0.35354964] [0.28118837 0.27430288 0.64645036] [0.65186696 0.55623265 0.91654122] [0.34813304 0.44376735 0.08345878] [0.84835131 0.05649552 0.08418099] [0.15164869 0.94350448 0.91581901] [0.25933178 0.77616721 0.73835402] [0.74066822 0.22383279 0.26164598] [0.24046554 0.27590906 0.26107509] [0.75953446 0.72409094 0.73892491]] cellpar = Cell([[15.656732937864593, -0.002034297543698569, -0.9221060502968575], [-0.0060564001597787015, 5.820931701302422, -6.81657137265357e-05], [-8.466973558452548, 0.0010576947386525851, 4.9922291165705746]]) forces = [[ 9.45666005e-04 4.95425484e-03 1.61113168e-02] [-9.45666005e-04 -4.95425484e-03 -1.61113168e-02] [-1.30810806e-02 4.72934316e-03 -3.21113977e-02] [ 1.30810806e-02 -4.72934316e-03 3.21113977e-02] [-7.63765941e-02 -4.98845407e-02 2.06594125e-02] [ 7.63765941e-02 4.98845407e-02 -2.06594125e-02] [ 2.44330403e-02 -2.04104513e-02 -8.02967369e-03] [-2.44330403e-02 2.04104513e-02 8.02967369e-03] [-9.79795414e-05 -4.16359701e-04 -1.86651208e-03] [ 9.79795414e-05 4.16359701e-04 1.86651208e-03] [-5.64462018e-04 -6.06835764e-04 -1.60306459e-03] [ 5.64462018e-04 6.06835764e-04 1.60306459e-03] [-4.92321348e-03 2.96194768e-03 1.64850320e-03] [ 4.92321348e-03 -2.96194768e-03 -1.64850320e-03] [ 4.09168920e-03 1.44279509e-03 1.49075191e-05] [-4.09168920e-03 -1.44279509e-03 -1.49075191e-05] [ 3.75490037e-03 -7.76888832e-03 -2.38693589e-03] [-3.75490037e-03 7.76888832e-03 2.38693589e-03] [-4.45876797e-03 3.54993575e-03 1.54871651e-03] [ 4.45876797e-03 -3.54993575e-03 -1.54871651e-03] [-2.38361505e-02 2.00469031e-02 1.68860940e-02] [ 2.38361505e-02 -2.00469031e-02 -1.68860940e-02] [ 7.45043653e-02 5.35057514e-02 -4.08032630e-02] [-7.45043653e-02 -5.35057514e-02 4.08032630e-02] [-8.54388322e-03 1.33236662e-04 -6.78440117e-03] [ 8.54388322e-03 -1.33236662e-04 6.78440117e-03] [ 6.61064229e-03 2.06803578e-03 3.93827301e-03] [-6.61064229e-03 -2.06803578e-03 -3.93827301e-03] [ 7.56627279e-03 -2.18685175e-03 -9.40027279e-04] [-7.56627279e-03 2.18685175e-03 9.40027279e-04] [-1.37274662e-02 1.01484351e-03 5.18324537e-03] [ 1.37274662e-02 -1.01484351e-03 -5.18324537e-03]] stress = [-0.00084464 0.00026922 0.00078626 0.00013257 0.00044524 -0.0004661 ] energy per atom = -6.6834168517066574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_aP32_2_10i_6i, while relaxed is A5B3_mP32_14_5e_3e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.