element(s): ['O', 'P'] AFLOW prototype label: A9B2_oP88_19_18a_4a Parameter names: ['a', 'b/a', 'c/a', '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', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7729', '1.083587', '1.6981158', '0.93507947', '0.46754302', '0.89196526', '0.59335491', '0.48093942', '0.69980512', '0.55224153', '0.59103448', '0.63511632', '0.60685157', '0.70421708', '0.69398284', '0.11922186', '0.45733642', '0.78555063', '0.21599147', '0.55679927', '0.73568059', '0.13113948', '0.67933643', '0.76865246', '0.89090267', '0.84619904', '0.003847216', '0.75922394', '0.93395134', '0.026755979', '0.66531413', '0.8736008', '0.9548428', '0.63751748', '0.40288302', '0.014144598', '0.6730905', '0.25295303', '0.0039587483', '0.80214095', '0.28097109', '0.94360373', '0.86031331', '0.57678436', '0.74323895', '0.68560641', '0.72651792', '0.83790317', '0.95509644', '0.7220556', '0.87699216', '0.65797165', '0.47159802', '0.84720224', '0.75990161', '0.60899813', '0.98242589', '0.76213982', '0.45099375', '0.93555499', '0.7932301', '0.75216418', '0.92790703', '0.99681435', '0.58119598', '0.8169475', '0.68087598', '0.59334418', '0.76832623'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.93507947 0.46754302 0.89196526] [0.59335491 0.48093942 0.69980512] [0.55224153 0.59103448 0.63511632] [0.60685157 0.70421708 0.69398284] [0.11922186 0.45733642 0.78555063] [0.21599147 0.55679927 0.73568059] [0.13113948 0.67933643 0.76865246] [0.89090267 0.84619904 0.00384722] [0.75922394 0.93395134 0.02675598] [0.66531413 0.8736008 0.9548428 ] [0.63751748 0.40288302 0.0141446 ] [0.6730905 0.25295303 0.00395875] [0.80214095 0.28097109 0.94360373] [0.86031331 0.57678436 0.74323895] [0.68560641 0.72651792 0.83790317] [0.95509644 0.7220556 0.87699216] [0.65797165 0.47159802 0.84720224] [0.75990161 0.60899813 0.98242589] [0.76213982 0.45099375 0.93555499] [0.7932301 0.75216418 0.92790703] [0.99681435 0.58119598 0.8169475 ] [0.68087598 0.59334418 0.76832623]] spacegroup = 19 cell = [[8.7729, 0, 0], [0, 9.5062, 0], [0, 0, 14.8974]] ========================================= Step Time Energy fmax BFGS: 0 17:43:47 -298.856063 6.552879 BFGS: 1 17:43:48 -307.248311 3.298462 BFGS: 2 17:43:49 -311.962325 3.180139 BFGS: 3 17:43:49 -312.285666 36.608482 BFGS: 4 17:43:50 -311.714663 19.328408 BFGS: 5 17:43:51 -309.763740 11.079810 BFGS: 6 17:43:52 -315.435530 30.710211 BFGS: 7 17:43:53 -310.994845 11.553109 BFGS: 8 17:43:54 -314.713475 4.313250 BFGS: 9 17:43:54 -319.357193 10.013080 BFGS: 10 17:43:55 -316.598403 11.536902 BFGS: 11 17:43:56 -316.080907 8.942454 BFGS: 12 17:43:56 -317.615218 20.986828 BFGS: 13 17:43:57 -317.377494 20.960782 BFGS: 14 17:43:58 -318.864756 18.268996 BFGS: 15 17:43:59 -318.617839 38.478960 BFGS: 16 17:43:59 -318.816442 11.780378 BFGS: 17 17:44:00 -321.449269 12.753690 BFGS: 18 17:44:01 -320.332019 30.308718 BFGS: 19 17:44:02 -323.067642 10.039870 BFGS: 20 17:44:03 -323.214681 6.794518 BFGS: 21 17:44:03 -324.568755 4.002194 BFGS: 22 17:44:04 -325.587244 4.492957 BFGS: 23 17:44:05 -326.183284 3.993507 BFGS: 24 17:44:06 -326.912260 6.632217 BFGS: 25 17:44:07 -324.872449 17.217931 BFGS: 26 17:44:07 -326.422187 12.440718 BFGS: 27 17:44:08 -328.076370 11.401968 BFGS: 28 17:44:09 -328.888383 4.177303 BFGS: 29 17:44:09 -329.840175 5.449024 BFGS: 30 17:44:10 -330.784033 5.725717 BFGS: 31 17:44:11 -330.531912 12.655232 BFGS: 32 17:44:12 -331.919033 5.958007 BFGS: 33 17:44:12 -333.157585 7.085611 BFGS: 34 17:44:13 -330.235418 19.602451 BFGS: 35 17:44:14 -333.861709 7.606349 BFGS: 36 17:44:14 -333.925010 21.744839 BFGS: 37 17:44:15 -333.083193 18.978627 BFGS: 38 17:44:16 -334.711506 11.071336 BFGS: 39 17:44:16 -332.923537 19.153381 BFGS: 40 17:44:17 -335.256625 12.679680 BFGS: 41 17:44:18 -335.703540 10.427865 BFGS: 42 17:44:18 -336.212327 7.427878 BFGS: 43 17:44:19 -337.069652 9.512438 BFGS: 44 17:44:20 -337.570217 11.823539 BFGS: 45 17:44:21 -338.182022 6.437405 BFGS: 46 17:44:21 -338.620415 4.285898 BFGS: 47 17:44:22 -339.032558 3.012538 BFGS: 48 17:44:23 -339.418444 4.808669 BFGS: 49 17:44:23 -339.806689 2.478493 BFGS: 50 17:44:24 -340.117628 4.968313 BFGS: 51 17:44:25 -340.515611 5.582191 BFGS: 52 17:44:25 -340.797070 5.226916 BFGS: 53 17:44:26 -341.058654 7.049378 BFGS: 54 17:44:27 -341.360665 3.117987 BFGS: 55 17:44:28 -341.680653 3.575123 BFGS: 56 17:44:28 -341.940165 4.046829 BFGS: 57 17:44:29 -342.101139 2.982592 BFGS: 58 17:44:30 -342.234091 3.601878 BFGS: 59 17:44:31 -342.375691 2.928486 BFGS: 60 17:44:31 -342.520361 2.114399 BFGS: 61 17:44:32 -342.661393 2.236091 BFGS: 62 17:44:33 -342.794417 2.438165 BFGS: 63 17:44:34 -342.913653 1.314926 BFGS: 64 17:44:35 -343.001919 2.961874 BFGS: 65 17:44:35 -343.066542 1.453735 BFGS: 66 17:44:36 -343.148532 1.984257 BFGS: 67 17:44:37 -343.219926 1.040916 BFGS: 68 17:44:37 -343.266892 0.952872 BFGS: 69 17:44:38 -343.318510 0.930703 BFGS: 70 17:44:39 -343.404288 1.056346 BFGS: 71 17:44:40 -343.489791 1.413474 BFGS: 72 17:44:40 -343.572622 1.863957 BFGS: 73 17:44:41 -343.642753 1.890638 BFGS: 74 17:44:42 -343.702899 2.065434 BFGS: 75 17:44:43 -343.758957 1.940330 BFGS: 76 17:44:43 -343.811627 1.299834 BFGS: 77 17:44:44 -343.854808 1.511453 BFGS: 78 17:44:45 -343.912746 0.827968 BFGS: 79 17:44:46 -343.981528 1.569494 BFGS: 80 17:44:47 -344.056268 1.380407 BFGS: 81 17:44:47 -344.108487 1.355240 BFGS: 82 17:44:48 -344.165420 1.068652 BFGS: 83 17:44:49 -344.195019 1.765249 BFGS: 84 17:44:50 -344.241655 1.089998 BFGS: 85 17:44:51 -344.305664 1.992356 BFGS: 86 17:44:51 -344.355639 0.556021 BFGS: 87 17:44:52 -344.407412 0.968372 BFGS: 88 17:44:53 -344.490550 0.924612 BFGS: 89 17:44:54 -344.537430 1.966902 BFGS: 90 17:44:55 -344.609666 1.881243 BFGS: 91 17:44:56 -344.688963 1.887550 BFGS: 92 17:44:56 -344.776514 1.386533 BFGS: 93 17:44:57 -344.851711 1.650394 BFGS: 94 17:44:58 -344.930976 1.603782 BFGS: 95 17:44:59 -344.970555 0.968002 BFGS: 96 17:45:00 -345.010606 2.354819 BFGS: 97 17:45:01 -345.064508 1.650798 BFGS: 98 17:45:01 -345.115417 2.239937 BFGS: 99 17:45:02 -345.138380 3.017628 BFGS: 100 17:45:03 -345.188826 1.084084 BFGS: 101 17:45:04 -345.226326 0.983240 BFGS: 102 17:45:05 -345.258204 1.111192 BFGS: 103 17:45:06 -345.296344 1.266673 BFGS: 104 17:45:07 -345.346876 1.102389 BFGS: 105 17:45:08 -345.391660 1.163384 BFGS: 106 17:45:08 -345.430742 0.834744 BFGS: 107 17:45:09 -345.449749 0.901895 BFGS: 108 17:45:10 -345.474193 0.691632 BFGS: 109 17:45:11 -345.487530 1.156830 BFGS: 110 17:45:12 -345.504225 0.812027 BFGS: 111 17:45:13 -345.540249 0.477558 BFGS: 112 17:45:14 -345.555399 0.762202 BFGS: 113 17:45:15 -345.572152 0.734430 BFGS: 114 17:45:16 -345.582320 0.551929 BFGS: 115 17:45:16 -345.593520 0.605748 BFGS: 116 17:45:17 -345.607809 0.808373 BFGS: 117 17:45:18 -345.619769 0.688127 BFGS: 118 17:45:19 -345.634133 0.755089 BFGS: 119 17:45:20 -345.645834 0.399384 BFGS: 120 17:45:21 -345.658880 0.465854 BFGS: 121 17:45:22 -345.671535 0.467239 BFGS: 122 17:45:23 -345.681558 0.558259 BFGS: 123 17:45:23 -345.692506 0.514957 BFGS: 124 17:45:24 -345.704414 0.412610 BFGS: 125 17:45:25 -345.716063 0.348181 BFGS: 126 17:45:26 -345.722882 0.443860 BFGS: 127 17:45:27 -345.734538 0.465351 BFGS: 128 17:45:28 -345.745745 0.472388 BFGS: 129 17:45:29 -345.760877 0.704358 BFGS: 130 17:45:30 -345.771198 0.924771 BFGS: 131 17:45:31 -345.777707 0.723966 BFGS: 132 17:45:31 -345.783095 0.271598 BFGS: 133 17:45:32 -345.785997 0.290494 BFGS: 134 17:45:33 -345.790816 0.401679 BFGS: 135 17:45:34 -345.796120 0.390705 BFGS: 136 17:45:35 -345.802192 0.484211 BFGS: 137 17:45:35 -345.809809 0.474490 BFGS: 138 17:45:36 -345.818625 0.397716 BFGS: 139 17:45:37 -345.827687 0.248304 BFGS: 140 17:45:38 -345.835763 0.233306 BFGS: 141 17:45:39 -345.844061 0.485270 BFGS: 142 17:45:39 -345.851029 0.907480 BFGS: 143 17:45:40 -345.861268 0.299459 BFGS: 144 17:45:41 -345.872894 0.402437 BFGS: 145 17:45:42 -345.881683 0.582111 BFGS: 146 17:45:43 -345.890484 0.366217 BFGS: 147 17:45:44 -345.910230 0.649819 BFGS: 148 17:45:45 -345.921228 0.547084 BFGS: 149 17:45:46 -345.932237 0.462953 BFGS: 150 17:45:47 -345.934613 1.209620 BFGS: 151 17:45:47 -345.941898 0.906820 BFGS: 152 17:45:48 -345.947506 0.734205 BFGS: 153 17:45:49 -345.953478 0.394878 BFGS: 154 17:45:50 -345.961961 0.661431 BFGS: 155 17:45:51 -345.967694 0.490843 BFGS: 156 17:45:52 -345.974722 0.397565 BFGS: 157 17:45:52 -345.979799 0.354397 BFGS: 158 17:45:53 -345.983412 0.232933 BFGS: 159 17:45:54 -345.991240 0.305189 BFGS: 160 17:45:55 -345.996161 0.430893 BFGS: 161 17:45:56 -346.003583 0.459461 BFGS: 162 17:45:56 -346.006935 0.518256 BFGS: 163 17:45:57 -346.009993 0.406789 BFGS: 164 17:45:58 -346.013576 0.313035 BFGS: 165 17:45:59 -346.018898 0.492428 BFGS: 166 17:46:00 -346.027191 0.615720 BFGS: 167 17:46:01 -346.037610 0.296116 BFGS: 168 17:46:02 -346.046262 0.524389 BFGS: 169 17:46:03 -346.057356 0.682434 BFGS: 170 17:46:03 -346.065217 0.856047 BFGS: 171 17:46:04 -346.069657 1.189330 BFGS: 172 17:46:05 -346.079570 0.405996 BFGS: 173 17:46:06 -346.083126 0.636617 BFGS: 174 17:46:07 -346.089261 0.382115 BFGS: 175 17:46:08 -346.094229 0.261826 BFGS: 176 17:46:09 -346.098243 0.356010 BFGS: 177 17:46:10 -346.101398 0.310821 BFGS: 178 17:46:11 -346.104908 0.341994 BFGS: 179 17:46:12 -346.107585 0.270222 BFGS: 180 17:46:12 -346.110212 0.349461 BFGS: 181 17:46:13 -346.113773 0.360323 BFGS: 182 17:46:14 -346.115968 0.179461 BFGS: 183 17:46:15 -346.117214 0.311753 BFGS: 184 17:46:16 -346.118410 0.312066 BFGS: 185 17:46:17 -346.120022 0.391008 BFGS: 186 17:46:18 -346.123506 0.399461 BFGS: 187 17:46:19 -346.127299 0.589741 BFGS: 188 17:46:20 -346.132014 0.724807 BFGS: 189 17:46:21 -346.136600 0.686589 BFGS: 190 17:46:22 -346.141031 0.463408 BFGS: 191 17:46:23 -346.144776 0.328948 BFGS: 192 17:46:24 -346.144349 0.436335 BFGS: 193 17:46:25 -346.148807 0.488248 BFGS: 194 17:46:26 -346.150410 0.478800 BFGS: 195 17:46:27 -346.151923 0.293052 BFGS: 196 17:46:28 -346.154115 0.372151 BFGS: 197 17:46:29 -346.159649 0.260630 BFGS: 198 17:46:30 -346.161773 0.427621 BFGS: 199 17:46:31 -346.167362 0.450327 BFGS: 200 17:46:32 -346.168208 0.665313 BFGS: 201 17:46:33 -346.170521 0.355711 BFGS: 202 17:46:34 -346.172179 0.394521 BFGS: 203 17:46:35 -346.174264 0.289188 BFGS: 204 17:46:36 -346.176379 0.316863 BFGS: 205 17:46:36 -346.180156 0.181091 BFGS: 206 17:46:37 -346.179630 0.330552 BFGS: 207 17:46:38 -346.182890 0.181718 BFGS: 208 17:46:39 -346.182559 0.623208 BFGS: 209 17:46:40 -346.184437 0.353236 BFGS: 210 17:46:41 -346.187402 0.299312 BFGS: 211 17:46:42 -346.189577 0.303598 BFGS: 212 17:46:43 -346.194243 0.226023 BFGS: 213 17:46:44 -346.195544 0.345440 BFGS: 214 17:46:45 -346.194680 0.236212 BFGS: 215 17:46:46 -346.197291 0.321581 BFGS: 216 17:46:47 -346.199000 0.247375 BFGS: 217 17:46:48 -346.202216 0.354491 BFGS: 218 17:46:49 -346.205856 0.641064 BFGS: 219 17:46:50 -346.209230 0.785991 BFGS: 220 17:46:51 -346.212971 0.541355 BFGS: 221 17:46:52 -346.216473 0.642040 BFGS: 222 17:46:53 -346.220688 0.470729 BFGS: 223 17:46:54 -346.220726 0.628735 BFGS: 224 17:46:54 -346.228183 0.660147 BFGS: 225 17:46:55 -346.234177 0.609893 BFGS: 226 17:46:56 -346.239162 0.436136 BFGS: 227 17:46:57 -346.243885 0.535401 BFGS: 228 17:46:58 -346.251536 0.570508 BFGS: 229 17:46:59 -346.259142 0.620763 BFGS: 230 17:47:00 -346.269297 1.025930 BFGS: 231 17:47:01 -346.275657 0.629763 BFGS: 232 17:47:02 -346.280994 0.801569 BFGS: 233 17:47:04 -346.286331 0.633146 BFGS: 234 17:47:05 -346.291936 1.450977 BFGS: 235 17:47:06 -346.297705 0.835652 BFGS: 236 17:47:07 -346.299911 1.636929 BFGS: 237 17:47:07 -346.307034 0.679483 BFGS: 238 17:47:08 -346.307488 0.483823 BFGS: 239 17:47:09 -346.314333 0.383582 BFGS: 240 17:47:10 -346.313691 0.375795 BFGS: 241 17:47:11 -346.318562 0.306354 BFGS: 242 17:47:12 -346.320664 0.279833 BFGS: 243 17:47:13 -346.325308 0.324233 BFGS: 244 17:47:14 -346.328489 0.386989 BFGS: 245 17:47:15 -346.333396 0.397038 BFGS: 246 17:47:16 -346.338269 0.571172 BFGS: 247 17:47:17 -346.338613 0.316199 BFGS: 248 17:47:18 -346.343867 0.533191 BFGS: 249 17:47:18 -346.353023 0.914398 BFGS: 250 17:47:19 -346.356211 0.643154 BFGS: 251 17:47:20 -346.358755 0.707892 BFGS: 252 17:47:21 -346.361905 0.501152 BFGS: 253 17:47:22 -346.365913 0.444544 BFGS: 254 17:47:22 -346.368692 0.456323 BFGS: 255 17:47:23 -346.371773 0.435986 BFGS: 256 17:47:24 -346.374141 0.452762 BFGS: 257 17:47:25 -346.376216 0.366001 BFGS: 258 17:47:26 -346.379319 0.391806 BFGS: 259 17:47:27 -346.384029 0.479539 BFGS: 260 17:47:28 -346.390272 0.502624 BFGS: 261 17:47:29 -346.397464 0.462802 BFGS: 262 17:47:30 -346.403948 1.316885 BFGS: 263 17:47:31 -346.405564 0.774092 BFGS: 264 17:47:32 -346.411901 0.415700 BFGS: 265 17:47:33 -346.415518 0.833986 BFGS: 266 17:47:34 -346.419170 0.773009 BFGS: 267 17:47:35 -346.423387 0.700015 BFGS: 268 17:47:35 -346.428792 0.241693 BFGS: 269 17:47:36 -346.431707 0.354661 BFGS: 270 17:47:37 -346.434416 0.308820 BFGS: 271 17:47:38 -346.431015 2.277216 BFGS: 272 17:47:39 -346.437989 0.497599 BFGS: 273 17:47:40 -346.439431 0.344781 BFGS: 274 17:47:41 -346.442124 0.207134 BFGS: 275 17:47:42 -346.446815 0.208250 BFGS: 276 17:47:43 -346.449450 0.296778 BFGS: 277 17:47:44 -346.454150 0.305630 BFGS: 278 17:47:45 -346.459757 0.384776 BFGS: 279 17:47:46 -346.463083 0.333611 BFGS: 280 17:47:47 -346.466241 0.614693 BFGS: 281 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0.002357 BFGS: 1736 18:10:30 -347.701948 0.000201 BFGS: 1737 18:10:31 -347.701948 0.000184 BFGS: 1738 18:10:31 -347.701942 0.002315 BFGS: 1739 18:10:32 -347.701948 0.001790 BFGS: 1740 18:10:33 -347.701928 0.011737 BFGS: 1741 18:10:34 -347.701941 0.002263 BFGS: 1742 18:10:35 -347.701942 0.003839 BFGS: 1743 18:10:35 -347.701944 0.000752 BFGS: 1744 18:10:36 -347.701946 0.000779 BFGS: 1745 18:10:37 -347.701942 0.002474 BFGS: 1746 18:10:38 -347.701947 0.000570 BFGS: 1747 18:10:39 -347.701947 0.000428 BFGS: 1748 18:10:40 -347.701942 0.002626 BFGS: 1749 18:10:41 -347.701947 0.000338 BFGS: 1750 18:10:41 -347.701948 0.000279 BFGS: 1751 18:10:42 -347.701942 0.002462 BFGS: 1752 18:10:43 -347.701948 0.000246 BFGS: 1753 18:10:44 -347.701948 0.000219 BFGS: 1754 18:10:45 -347.701942 0.002358 BFGS: 1755 18:10:45 -347.701948 0.000201 BFGS: 1756 18:10:46 -347.701948 0.000184 BFGS: 1757 18:10:47 -347.701942 0.002315 BFGS: 1758 18:10:48 -347.701948 0.001790 BFGS: 1759 18:10:49 -347.701928 0.011604 BFGS: 1760 18:10:50 -347.701941 0.002306 BFGS: 1761 18:10:50 -347.701942 0.003863 BFGS: 1762 18:10:51 -347.701944 0.000745 BFGS: 1763 18:10:52 -347.701946 0.000785 BFGS: 1764 18:10:53 -347.701942 0.002450 BFGS: 1765 18:10:53 -347.701947 0.000576 BFGS: 1766 18:10:54 -347.701947 0.000433 BFGS: 1767 18:10:55 -347.701942 0.002630 BFGS: 1768 18:10:56 -347.701947 0.000339 BFGS: 1769 18:10:57 -347.701948 0.000279 BFGS: 1770 18:10:57 -347.701942 0.002468 BFGS: 1771 18:10:58 -347.701948 0.000246 BFGS: 1772 18:10:59 -347.701948 0.000218 BFGS: 1773 18:11:00 -347.701942 0.002360 BFGS: 1774 18:11:01 -347.701948 0.000200 BFGS: 1775 18:11:02 -347.701948 0.000184 BFGS: 1776 18:11:02 -347.701942 0.002315 BFGS: 1777 18:11:03 -347.701948 0.001790 BFGS: 1778 18:11:04 -347.701928 0.011479 BFGS: 1779 18:11:05 -347.701941 0.002346 BFGS: 1780 18:11:06 -347.701942 0.003882 BFGS: 1781 18:11:07 -347.701944 0.000739 BFGS: 1782 18:11:07 -347.701946 0.000790 BFGS: 1783 18:11:08 -347.701942 0.002426 BFGS: 1784 18:11:09 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0.002480 BFGS: 1809 18:11:30 -347.701948 0.000245 BFGS: 1810 18:11:31 -347.701948 0.000217 BFGS: 1811 18:11:31 -347.701942 0.002363 BFGS: 1812 18:11:32 -347.701948 0.000200 BFGS: 1813 18:11:33 -347.701948 0.000183 BFGS: 1814 18:11:34 -347.701942 0.002314 BFGS: 1815 18:11:35 -347.701948 0.001790 BFGS: 1816 18:11:35 -347.701928 0.011250 BFGS: 1817 18:11:36 -347.701941 0.002416 BFGS: 1818 18:11:37 -347.701942 0.003908 BFGS: 1819 18:11:38 -347.701944 0.000727 BFGS: 1820 18:11:39 -347.701946 0.000798 BFGS: 1821 18:11:40 -347.701942 0.002383 BFGS: 1822 18:11:40 -347.701947 0.000594 BFGS: 1823 18:11:41 -347.701947 0.000448 BFGS: 1824 18:11:42 -347.701942 0.002637 BFGS: 1825 18:11:43 -347.701947 0.000344 BFGS: 1826 18:11:44 -347.701948 0.000280 BFGS: 1827 18:11:45 -347.701942 0.002486 BFGS: 1828 18:11:45 -347.701948 0.000245 BFGS: 1829 18:11:46 -347.701948 0.000217 BFGS: 1830 18:11:47 -347.701942 0.002365 BFGS: 1831 18:11:48 -347.701948 0.000199 BFGS: 1832 18:11:49 -347.701948 0.000183 BFGS: 1833 18:11:50 -347.701942 0.002314 BFGS: 1834 18:11:51 -347.701948 0.001790 BFGS: 1835 18:11:52 -347.701928 0.011145 BFGS: 1836 18:11:53 -347.701940 0.002446 BFGS: 1837 18:11:54 -347.701942 0.003915 BFGS: 1838 18:11:55 -347.701944 0.000722 BFGS: 1839 18:11:56 -347.701946 0.000801 BFGS: 1840 18:11:57 -347.701942 0.002363 BFGS: 1841 18:11:58 -347.701947 0.000599 BFGS: 1842 18:11:59 -347.701947 0.000453 BFGS: 1843 18:12:00 -347.701942 0.002638 BFGS: 1844 18:12:01 -347.701947 0.000346 BFGS: 1845 18:12:02 -347.701948 0.000280 BFGS: 1846 18:12:03 -347.701942 0.002492 BFGS: 1847 18:12:03 -347.701948 0.000245 BFGS: 1848 18:12:04 -347.701948 0.000216 BFGS: 1849 18:12:05 -347.701942 0.002367 BFGS: 1850 18:12:06 -347.701948 0.000199 BFGS: 1851 18:12:07 -347.701948 0.000182 BFGS: 1852 18:12:07 -347.701942 0.002314 BFGS: 1853 18:12:08 -347.701948 0.001790 BFGS: 1854 18:12:09 -347.701928 0.011044 BFGS: 1855 18:12:10 -347.701940 0.002474 BFGS: 1856 18:12:11 -347.701942 0.003920 BFGS: 1857 18:12:11 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0.002639 BFGS: 1882 18:12:30 -347.701947 0.000350 BFGS: 1883 18:12:31 -347.701948 0.000281 BFGS: 1884 18:12:32 -347.701942 0.002503 BFGS: 1885 18:12:33 -347.701948 0.000245 BFGS: 1886 18:12:34 -347.701948 0.000215 BFGS: 1887 18:12:35 -347.701942 0.002372 BFGS: 1888 18:12:35 -347.701948 0.000198 BFGS: 1889 18:12:36 -347.701948 0.000182 BFGS: 1890 18:12:37 -347.701942 0.002314 BFGS: 1891 18:12:38 -347.701948 0.001790 BFGS: 1892 18:12:39 -347.701928 0.010854 BFGS: 1893 18:12:39 -347.701940 0.002524 BFGS: 1894 18:12:40 -347.701942 0.003921 BFGS: 1895 18:12:41 -347.701944 0.000708 BFGS: 1896 18:12:42 -347.701946 0.000808 BFGS: 1897 18:12:43 -347.701942 0.002309 BFGS: 1898 18:12:44 -347.701947 0.000613 BFGS: 1899 18:12:44 -347.701947 0.000468 BFGS: 1900 18:12:45 -347.701942 0.002638 BFGS: 1901 18:12:46 -347.701947 0.000352 BFGS: 1902 18:12:47 -347.701948 0.000282 BFGS: 1903 18:12:48 -347.701942 0.002509 BFGS: 1904 18:12:48 -347.701948 0.000244 BFGS: 1905 18:12:50 -347.701948 0.000215 BFGS: 1906 18:12:50 -347.701942 0.002374 BFGS: 1907 18:12:51 -347.701948 0.000198 BFGS: 1908 18:12:52 -347.701948 0.000181 BFGS: 1909 18:12:53 -347.701942 0.002314 BFGS: 1910 18:12:54 -347.701948 0.001790 BFGS: 1911 18:12:54 -347.701928 0.010765 BFGS: 1912 18:12:55 -347.701940 0.002546 BFGS: 1913 18:12:56 -347.701942 0.003919 BFGS: 1914 18:12:57 -347.701944 0.000704 BFGS: 1915 18:12:58 -347.701946 0.000810 BFGS: 1916 18:12:58 -347.701942 0.002294 BFGS: 1917 18:12:59 -347.701947 0.000618 BFGS: 1918 18:13:00 -347.701947 0.000473 BFGS: 1919 18:13:01 -347.701942 0.002637 BFGS: 1920 18:13:02 -347.701947 0.000355 BFGS: 1921 18:13:02 -347.701948 0.000283 BFGS: 1922 18:13:03 -347.701942 0.002515 BFGS: 1923 18:13:04 -347.701948 0.000244 BFGS: 1924 18:13:05 -347.701948 0.000214 BFGS: 1925 18:13:06 -347.701942 0.002377 BFGS: 1926 18:13:06 -347.701948 0.000197 BFGS: 1927 18:13:07 -347.701948 0.000181 BFGS: 1928 18:13:08 -347.701942 0.002314 BFGS: 1929 18:13:09 -347.701948 0.001790 BFGS: 1930 18:13:10 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0.002265 BFGS: 1955 18:13:30 -347.701947 0.000626 BFGS: 1956 18:13:31 -347.701947 0.000482 BFGS: 1957 18:13:31 -347.701942 0.002634 BFGS: 1958 18:13:32 -347.701947 0.000359 BFGS: 1959 18:13:33 -347.701948 0.000285 BFGS: 1960 18:13:34 -347.701942 0.002525 BFGS: 1961 18:13:34 -347.701948 0.000244 BFGS: 1962 18:13:36 -347.701948 0.000214 BFGS: 1963 18:13:36 -347.701942 0.002382 BFGS: 1964 18:13:37 -347.701948 0.000197 BFGS: 1965 18:13:38 -347.701948 0.000180 BFGS: 1966 18:13:39 -347.701942 0.002314 BFGS: 1967 18:13:40 -347.701948 0.001790 BFGS: 1968 18:13:41 -347.701928 0.010515 BFGS: 1969 18:13:42 -347.701940 0.002602 BFGS: 1970 18:13:42 -347.701942 0.003903 BFGS: 1971 18:13:43 -347.701944 0.000693 BFGS: 1972 18:13:44 -347.701946 0.000812 BFGS: 1973 18:13:45 -347.701942 0.002252 BFGS: 1974 18:13:46 -347.701947 0.000630 BFGS: 1975 18:13:46 -347.701947 0.000486 BFGS: 1976 18:13:47 -347.701942 0.002632 BFGS: 1977 18:13:48 -347.701947 0.000361 BFGS: 1978 18:13:49 -347.701948 0.000286 BFGS: 1979 18:13:50 -347.701942 0.002530 BFGS: 1980 18:13:51 -347.701948 0.000245 BFGS: 1981 18:13:52 -347.701948 0.000213 BFGS: 1982 18:13:52 -347.701942 0.002385 BFGS: 1983 18:13:53 -347.701948 0.000196 BFGS: 1984 18:13:54 -347.701948 0.000180 BFGS: 1985 18:13:55 -347.701942 0.002314 BFGS: 1986 18:13:56 -347.701948 0.001790 BFGS: 1987 18:13:56 -347.701928 0.010436 BFGS: 1988 18:13:57 -347.701940 0.002618 BFGS: 1989 18:13:58 -347.701942 0.003894 BFGS: 1990 18:13:58 -347.701944 0.000690 BFGS: 1991 18:13:59 -347.701946 0.000812 BFGS: 1992 18:14:00 -347.701942 0.002240 BFGS: 1993 18:14:00 -347.701947 0.000633 BFGS: 1994 18:14:01 -347.701947 0.000491 BFGS: 1995 18:14:02 -347.701942 0.002629 BFGS: 1996 18:14:02 -347.701947 0.000363 BFGS: 1997 18:14:03 -347.701948 0.000287 BFGS: 1998 18:14:04 -347.701942 0.002535 BFGS: 1999 18:14:04 -347.701948 0.000245 BFGS: 2000 18:14:05 -347.701948 0.000213 BFGS: 2001 18:14:06 -347.701942 0.002388 BFGS: 2002 18:14:06 -347.701948 0.000196 BFGS: 2003 18:14:07 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0.003875 BFGS: 2028 18:14:25 -347.701944 0.000685 BFGS: 2029 18:14:26 -347.701946 0.000812 BFGS: 2030 18:14:27 -347.701942 0.002217 BFGS: 2031 18:14:28 -347.701947 0.000640 BFGS: 2032 18:14:28 -347.701947 0.000499 BFGS: 2033 18:14:29 -347.701942 0.002624 BFGS: 2034 18:14:30 -347.701947 0.000368 BFGS: 2035 18:14:31 -347.701948 0.000289 BFGS: 2036 18:14:32 -347.701942 0.002544 BFGS: 2037 18:14:33 -347.701948 0.000245 BFGS: 2038 18:14:33 -347.701948 0.000213 BFGS: 2039 18:14:34 -347.701942 0.002394 BFGS: 2040 18:14:35 -347.701948 0.000195 BFGS: 2041 18:14:35 -347.701948 0.000179 BFGS: 2042 18:14:36 -347.701942 0.002316 BFGS: 2043 18:14:37 -347.701948 0.001789 BFGS: 2044 18:14:38 -347.701928 0.010213 BFGS: 2045 18:14:39 -347.701940 0.002659 BFGS: 2046 18:14:40 -347.701942 0.003864 BFGS: 2047 18:14:40 -347.701944 0.000682 BFGS: 2048 18:14:41 -347.701946 0.000811 BFGS: 2049 18:14:42 -347.701942 0.002207 BFGS: 2050 18:14:42 -347.701947 0.000643 BFGS: 2051 18:14:43 -347.701947 0.000504 BFGS: 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3147 18:27:54 -347.701940 0.002572 BFGS: 3148 18:27:55 -347.701942 0.002826 BFGS: 3149 18:27:55 -347.701944 0.000685 BFGS: 3150 18:27:56 -347.701946 0.000697 BFGS: 3151 18:27:57 -347.701942 0.002086 BFGS: 3152 18:27:57 -347.701947 0.000671 BFGS: 3153 18:27:58 -347.701947 0.000604 BFGS: 3154 18:27:59 -347.701942 0.002409 BFGS: 3155 18:27:59 -347.701947 0.000458 BFGS: 3156 18:28:00 -347.701948 0.000360 BFGS: 3157 18:28:01 -347.701942 0.002601 BFGS: 3158 18:28:01 -347.701948 0.000278 BFGS: 3159 18:28:02 -347.701948 0.000224 BFGS: 3160 18:28:03 -347.701942 0.002532 BFGS: 3161 18:28:03 -347.701948 0.000192 BFGS: 3162 18:28:04 -347.701948 0.000168 BFGS: 3163 18:28:05 -347.701942 0.002397 BFGS: 3164 18:28:05 -347.701948 0.001787 BFGS: 3165 18:28:06 -347.701928 0.007135 BFGS: 3166 18:28:07 -347.701940 0.002565 BFGS: 3167 18:28:07 -347.701942 0.002810 BFGS: 3168 18:28:08 -347.701944 0.000686 BFGS: 3169 18:28:09 -347.701946 0.000695 BFGS: 3170 18:28:09 -347.701942 0.002086 BFGS: 3171 18:28:10 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3220 18:28:42 -347.701942 0.002401 BFGS: 3221 18:28:42 -347.701948 0.001787 BFGS: 3222 18:28:43 -347.701928 0.007016 BFGS: 3223 18:28:44 -347.701940 0.002543 BFGS: 3224 18:28:44 -347.701942 0.002762 BFGS: 3225 18:28:45 -347.701944 0.000688 BFGS: 3226 18:28:46 -347.701946 0.000689 BFGS: 3227 18:28:46 -347.701942 0.002087 BFGS: 3228 18:28:47 -347.701947 0.000669 BFGS: 3229 18:28:48 -347.701947 0.000605 BFGS: 3230 18:28:49 -347.701942 0.002399 BFGS: 3231 18:28:49 -347.701947 0.000461 BFGS: 3232 18:28:50 -347.701948 0.000363 BFGS: 3233 18:28:51 -347.701942 0.002598 BFGS: 3234 18:28:52 -347.701948 0.000280 BFGS: 3235 18:28:52 -347.701948 0.000226 BFGS: 3236 18:28:53 -347.701942 0.002536 BFGS: 3237 18:28:53 -347.701948 0.000192 BFGS: 3238 18:28:54 -347.701948 0.000168 BFGS: 3239 18:28:55 -347.701942 0.002402 BFGS: 3240 18:28:55 -347.701948 0.001787 BFGS: 3241 18:28:56 -347.701928 0.006977 BFGS: 3242 18:28:57 -347.701940 0.002535 BFGS: 3243 18:28:57 -347.701942 0.002747 BFGS: 3244 18:28:58 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4096 18:38:13 -347.701928 0.005812 BFGS: 4097 18:38:13 -347.701940 0.002183 BFGS: 4098 18:38:14 -347.701942 0.002231 BFGS: 4099 18:38:14 -347.701944 0.000711 BFGS: 4100 18:38:15 -347.701946 0.000620 BFGS: 4101 18:38:15 -347.701942 0.002102 BFGS: 4102 18:38:16 -347.701947 0.000632 BFGS: 4103 18:38:17 -347.701947 0.000599 BFGS: 4104 18:38:17 -347.701942 0.002323 BFGS: 4105 18:38:18 -347.701947 0.000478 BFGS: 4106 18:38:19 -347.701948 0.000389 BFGS: 4107 18:38:19 -347.701942 0.002553 BFGS: 4108 18:38:20 -347.701948 0.000301 BFGS: 4109 18:38:21 -347.701948 0.000241 BFGS: 4110 18:38:21 -347.701942 0.002558 BFGS: 4111 18:38:22 -347.701948 0.000199 BFGS: 4112 18:38:23 -347.701948 0.000170 BFGS: 4113 18:38:23 -347.701942 0.002450 BFGS: 4114 18:38:24 -347.701948 0.001787 BFGS: 4115 18:38:25 -347.701928 0.005799 BFGS: 4116 18:38:25 -347.701940 0.002175 BFGS: 4117 18:38:26 -347.701942 0.002223 BFGS: 4118 18:38:27 -347.701944 0.000711 BFGS: 4119 18:38:27 -347.701946 0.000619 BFGS: 4120 18:38:28 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0.000390 BFGS: 4145 18:38:44 -347.701942 0.002551 BFGS: 4146 18:38:45 -347.701948 0.000301 BFGS: 4147 18:38:45 -347.701948 0.000241 BFGS: 4148 18:38:46 -347.701942 0.002558 BFGS: 4149 18:38:46 -347.701948 0.000200 BFGS: 4150 18:38:47 -347.701948 0.000170 BFGS: 4151 18:38:47 -347.701942 0.002452 BFGS: 4152 18:38:48 -347.701948 0.001787 BFGS: 4153 18:38:49 -347.701928 0.005773 BFGS: 4154 18:38:49 -347.701940 0.002160 BFGS: 4155 18:38:50 -347.701942 0.002208 BFGS: 4156 18:38:51 -347.701944 0.000711 BFGS: 4157 18:38:51 -347.701946 0.000616 BFGS: 4158 18:38:52 -347.701942 0.002103 BFGS: 4159 18:38:53 -347.701947 0.000629 BFGS: 4160 18:38:53 -347.701947 0.000598 BFGS: 4161 18:38:54 -347.701942 0.002319 BFGS: 4162 18:38:55 -347.701947 0.000478 BFGS: 4163 18:38:55 -347.701948 0.000390 BFGS: 4164 18:38:56 -347.701942 0.002550 BFGS: 4165 18:38:57 -347.701948 0.000302 BFGS: 4166 18:38:57 -347.701948 0.000242 BFGS: 4167 18:38:58 -347.701942 0.002558 BFGS: 4168 18:38:59 -347.701948 0.000200 BFGS: 4169 18:38:59 -347.701948 0.000170 BFGS: 4170 18:39:00 -347.701942 0.002453 BFGS: 4171 18:39:00 -347.701948 0.001787 BFGS: 4172 18:39:01 -347.701928 0.005760 BFGS: 4173 18:39:02 -347.701940 0.002153 BFGS: 4174 18:39:02 -347.701942 0.002201 BFGS: 4175 18:39:03 -347.701944 0.000712 BFGS: 4176 18:39:04 -347.701946 0.000615 BFGS: 4177 18:39:04 -347.701942 0.002103 BFGS: 4178 18:39:05 -347.701947 0.000628 BFGS: 4179 18:39:06 -347.701947 0.000597 BFGS: 4180 18:39:06 -347.701942 0.002318 BFGS: 4181 18:39:07 -347.701947 0.000478 BFGS: 4182 18:39:07 -347.701948 0.000391 BFGS: 4183 18:39:08 -347.701942 0.002549 BFGS: 4184 18:39:09 -347.701948 0.000302 BFGS: 4185 18:39:09 -347.701948 0.000242 BFGS: 4186 18:39:10 -347.701942 0.002558 BFGS: 4187 18:39:10 -347.701948 0.000200 BFGS: 4188 18:39:11 -347.701948 0.000170 BFGS: 4189 18:39:11 -347.701942 0.002453 BFGS: 4190 18:39:12 -347.701948 0.001787 BFGS: 4191 18:39:12 -347.701928 0.005748 BFGS: 4192 18:39:13 -347.701940 0.002145 BFGS: 4193 18:39:13 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4242 18:39:44 -347.701948 0.000243 BFGS: 4243 18:39:45 -347.701942 0.002559 BFGS: 4244 18:39:46 -347.701948 0.000200 BFGS: 4245 18:39:46 -347.701948 0.000171 BFGS: 4246 18:39:47 -347.701942 0.002455 BFGS: 4247 18:39:48 -347.701948 0.001787 BFGS: 4248 18:39:48 -347.701928 0.005710 BFGS: 4249 18:39:49 -347.701940 0.002122 BFGS: 4250 18:39:50 -347.701942 0.002173 BFGS: 4251 18:39:50 -347.701944 0.000713 BFGS: 4252 18:39:51 -347.701946 0.000611 BFGS: 4253 18:39:51 -347.701942 0.002103 BFGS: 4254 18:39:52 -347.701947 0.000625 BFGS: 4255 18:39:53 -347.701947 0.000596 BFGS: 4256 18:39:53 -347.701942 0.002314 BFGS: 4257 18:39:54 -347.701947 0.000479 BFGS: 4258 18:39:55 -347.701948 0.000392 BFGS: 4259 18:39:55 -347.701942 0.002544 BFGS: 4260 18:39:56 -347.701948 0.000303 BFGS: 4261 18:39:57 -347.701948 0.000243 BFGS: 4262 18:39:58 -347.701942 0.002559 BFGS: 4263 18:39:58 -347.701948 0.000201 BFGS: 4264 18:39:59 -347.701948 0.000171 BFGS: 4265 18:40:00 -347.701942 0.002456 BFGS: 4266 18:40:00 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4315 18:40:33 -347.701948 0.000393 BFGS: 4316 18:40:33 -347.701942 0.002541 BFGS: 4317 18:40:34 -347.701948 0.000304 BFGS: 4318 18:40:35 -347.701948 0.000244 BFGS: 4319 18:40:35 -347.701942 0.002559 BFGS: 4320 18:40:36 -347.701948 0.000201 BFGS: 4321 18:40:37 -347.701948 0.000171 BFGS: 4322 18:40:37 -347.701942 0.002458 BFGS: 4323 18:40:38 -347.701948 0.001787 BFGS: 4324 18:40:39 -347.701928 0.005663 BFGS: 4325 18:40:39 -347.701940 0.002092 BFGS: 4326 18:40:40 -347.701942 0.002148 BFGS: 4327 18:40:40 -347.701944 0.000713 BFGS: 4328 18:40:41 -347.701946 0.000607 BFGS: 4329 18:40:42 -347.701942 0.002104 BFGS: 4330 18:40:42 -347.701947 0.000621 BFGS: 4331 18:40:43 -347.701947 0.000594 BFGS: 4332 18:40:44 -347.701942 0.002310 BFGS: 4333 18:40:45 -347.701947 0.000479 BFGS: 4334 18:40:46 -347.701948 0.000393 BFGS: 4335 18:40:46 -347.701942 0.002540 BFGS: 4336 18:40:47 -347.701948 0.000305 BFGS: 4337 18:40:48 -347.701948 0.000244 BFGS: 4338 18:40:48 -347.701942 0.002559 BFGS: 4339 18:40:49 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9863 19:27:55 -347.701948 0.000379 BFGS: 9864 19:27:56 -347.701942 0.002365 BFGS: 9865 19:27:56 -347.701948 0.000328 BFGS: 9866 19:27:56 -347.701948 0.000284 BFGS: 9867 19:27:57 -347.701942 0.002449 BFGS: 9868 19:27:57 -347.701948 0.000237 BFGS: 9869 19:27:58 -347.701948 0.000200 BFGS: 9870 19:27:58 -347.701942 0.002483 BFGS: 9871 19:27:59 -347.701948 0.001799 BFGS: 9872 19:27:59 -347.701928 0.004358 BFGS: 9873 19:27:59 -347.701940 0.000895 BFGS: 9874 19:28:00 -347.701942 0.002116 BFGS: 9875 19:28:00 -347.701944 0.000633 BFGS: 9876 19:28:01 -347.701946 0.000546 BFGS: 9877 19:28:01 -347.701942 0.002212 BFGS: 9878 19:28:01 -347.701947 0.000494 BFGS: 9879 19:28:02 -347.701947 0.000459 BFGS: 9880 19:28:02 -347.701942 0.002275 BFGS: 9881 19:28:03 -347.701947 0.000418 BFGS: 9882 19:28:03 -347.701948 0.000379 BFGS: 9883 19:28:03 -347.701942 0.002365 BFGS: 9884 19:28:04 -347.701948 0.000328 BFGS: 9885 19:28:04 -347.701948 0.000284 BFGS: 9886 19:28:05 -347.701942 0.002449 BFGS: 9887 19:28:05 -347.701948 0.000237 BFGS: 9888 19:28:05 -347.701948 0.000200 BFGS: 9889 19:28:06 -347.701942 0.002483 BFGS: 9890 19:28:06 -347.701948 0.001800 BFGS: 9891 19:28:07 -347.701928 0.004357 BFGS: 9892 19:28:07 -347.701940 0.000894 BFGS: 9893 19:28:07 -347.701942 0.002117 BFGS: 9894 19:28:08 -347.701944 0.000632 BFGS: 9895 19:28:08 -347.701946 0.000546 BFGS: 9896 19:28:09 -347.701942 0.002213 BFGS: 9897 19:28:09 -347.701947 0.000494 BFGS: 9898 19:28:09 -347.701947 0.000459 BFGS: 9899 19:28:10 -347.701942 0.002275 BFGS: 9900 19:28:10 -347.701947 0.000418 BFGS: 9901 19:28:10 -347.701948 0.000379 BFGS: 9902 19:28:11 -347.701942 0.002364 BFGS: 9903 19:28:11 -347.701948 0.000328 BFGS: 9904 19:28:12 -347.701948 0.000284 BFGS: 9905 19:28:12 -347.701942 0.002448 BFGS: 9906 19:28:12 -347.701948 0.000237 BFGS: 9907 19:28:13 -347.701948 0.000200 BFGS: 9908 19:28:13 -347.701942 0.002483 BFGS: 9909 19:28:14 -347.701948 0.001800 BFGS: 9910 19:28:14 -347.701928 0.004355 BFGS: 9911 19:28:14 -347.701940 0.000893 BFGS: 9912 19:28:15 -347.701942 0.002117 BFGS: 9913 19:28:15 -347.701944 0.000632 BFGS: 9914 19:28:16 -347.701946 0.000546 BFGS: 9915 19:28:16 -347.701942 0.002213 BFGS: 9916 19:28:16 -347.701947 0.000494 BFGS: 9917 19:28:17 -347.701947 0.000458 BFGS: 9918 19:28:17 -347.701942 0.002275 BFGS: 9919 19:28:18 -347.701947 0.000417 BFGS: 9920 19:28:18 -347.701948 0.000379 BFGS: 9921 19:28:18 -347.701942 0.002364 BFGS: 9922 19:28:19 -347.701948 0.000328 BFGS: 9923 19:28:19 -347.701948 0.000284 BFGS: 9924 19:28:20 -347.701942 0.002448 BFGS: 9925 19:28:20 -347.701948 0.000237 BFGS: 9926 19:28:20 -347.701948 0.000200 BFGS: 9927 19:28:21 -347.701942 0.002483 BFGS: 9928 19:28:21 -347.701948 0.001800 BFGS: 9929 19:28:22 -347.701928 0.004353 BFGS: 9930 19:28:22 -347.701940 0.000891 BFGS: 9931 19:28:22 -347.701942 0.002118 BFGS: 9932 19:28:23 -347.701944 0.000632 BFGS: 9933 19:28:23 -347.701946 0.000546 BFGS: 9934 19:28:24 -347.701942 0.002214 BFGS: 9935 19:28:24 -347.701947 0.000494 BFGS: 9936 19:28:24 -347.701947 0.000458 BFGS: 9937 19:28:25 -347.701942 0.002276 BFGS: 9938 19:28:25 -347.701947 0.000417 BFGS: 9939 19:28:26 -347.701948 0.000378 BFGS: 9940 19:28:26 -347.701942 0.002364 BFGS: 9941 19:28:26 -347.701948 0.000328 BFGS: 9942 19:28:27 -347.701948 0.000284 BFGS: 9943 19:28:27 -347.701942 0.002448 BFGS: 9944 19:28:27 -347.701948 0.000237 BFGS: 9945 19:28:28 -347.701948 0.000200 BFGS: 9946 19:28:28 -347.701942 0.002483 BFGS: 9947 19:28:29 -347.701948 0.001800 BFGS: 9948 19:28:29 -347.701928 0.004351 BFGS: 9949 19:28:29 -347.701940 0.000890 BFGS: 9950 19:28:30 -347.701942 0.002118 BFGS: 9951 19:28:30 -347.701944 0.000632 BFGS: 9952 19:28:31 -347.701946 0.000546 BFGS: 9953 19:28:31 -347.701942 0.002214 BFGS: 9954 19:28:31 -347.701947 0.000494 BFGS: 9955 19:28:32 -347.701947 0.000458 BFGS: 9956 19:28:32 -347.701942 0.002276 BFGS: 9957 19:28:33 -347.701947 0.000417 BFGS: 9958 19:28:33 -347.701948 0.000378 BFGS: 9959 19:28:33 -347.701942 0.002364 BFGS: 9960 19:28:34 -347.701948 0.000328 BFGS: 9961 19:28:34 -347.701948 0.000284 BFGS: 9962 19:28:35 -347.701942 0.002448 BFGS: 9963 19:28:35 -347.701948 0.000238 BFGS: 9964 19:28:35 -347.701948 0.000200 BFGS: 9965 19:28:36 -347.701942 0.002482 BFGS: 9966 19:28:36 -347.701948 0.001800 BFGS: 9967 19:28:37 -347.701928 0.004349 BFGS: 9968 19:28:37 -347.701940 0.000889 BFGS: 9969 19:28:37 -347.701942 0.002119 BFGS: 9970 19:28:38 -347.701944 0.000632 BFGS: 9971 19:28:38 -347.701946 0.000545 BFGS: 9972 19:28:38 -347.701942 0.002214 BFGS: 9973 19:28:39 -347.701947 0.000493 BFGS: 9974 19:28:39 -347.701947 0.000458 BFGS: 9975 19:28:40 -347.701942 0.002276 BFGS: 9976 19:28:40 -347.701947 0.000417 BFGS: 9977 19:28:40 -347.701948 0.000378 BFGS: 9978 19:28:41 -347.701942 0.002364 BFGS: 9979 19:28:41 -347.701948 0.000328 BFGS: 9980 19:28:42 -347.701948 0.000284 BFGS: 9981 19:28:42 -347.701942 0.002447 BFGS: 9982 19:28:42 -347.701948 0.000238 BFGS: 9983 19:28:43 -347.701948 0.000200 BFGS: 9984 19:28:43 -347.701942 0.002482 BFGS: 9985 19:28:44 -347.701948 0.001800 BFGS: 9986 19:28:44 -347.701928 0.004348 BFGS: 9987 19:28:44 -347.701940 0.000888 BFGS: 9988 19:28:45 -347.701942 0.002119 BFGS: 9989 19:28:45 -347.701944 0.000632 BFGS: 9990 19:28:46 -347.701946 0.000545 BFGS: 9991 19:28:46 -347.701942 0.002215 BFGS: 9992 19:28:46 -347.701947 0.000493 BFGS: 9993 19:28:47 -347.701947 0.000458 BFGS: 9994 19:28:47 -347.701942 0.002276 BFGS: 9995 19:28:48 -347.701947 0.000417 BFGS: 9996 19:28:48 -347.701948 0.000378 BFGS: 9997 19:28:48 -347.701942 0.002364 BFGS: 9998 19:28:49 -347.701948 0.000328 BFGS: 9999 19:28:49 -347.701948 0.000284 BFGS: 10000 19:28:50 -347.701942 0.002447 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002248988614054901 eV/Angstrom Maximum stress component: 2.5210504869455905e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.78116861 0.3957055 0.94070372] [0.71883139 0.6042945 0.44070372] [0.21883139 0.8957055 0.55929628] [0.28116861 0.1042945 0.05929628] [0.64510362 0.40549607 0.65714756] [0.85489638 0.59450393 0.15714756] [0.35489638 0.90549607 0.84285244] [0.14510362 0.09450393 0.34285244] [0.00926396 0.65020867 0.65576775] [0.49073604 0.34979133 0.15576775] [0.99073604 0.15020867 0.84423225] [0.50926396 0.84979133 0.34423225] [0.91072978 0.53854329 0.65138979] [0.58927022 0.46145671 0.15138979] [0.08927022 0.03854329 0.84861021] [0.41072978 0.96145671 0.34861021] [0.12957141 0.40226763 0.91395479] [0.37042859 0.59773237 0.41395479] [0.87042859 0.90226763 0.58604521] [0.62957141 0.09773237 0.08604521] [0.30570904 0.63151498 0.76684776] [0.19429096 0.36848502 0.26684776] [0.69429096 0.13151498 0.73315224] [0.80570904 0.86848502 0.23315224] [0.18028326 0.57043603 0.80621347] [0.31971674 0.42956397 0.30621347] [0.81971674 0.07043603 0.69378653] [0.68028326 0.92956397 0.19378653] [0.75207346 0.77105142 0.99349373] [0.74792654 0.22894858 0.49349373] [0.24792654 0.27105142 0.50650627] [0.25207346 0.72894858 0.00650627] [0.63193516 0.8584387 0.96785583] [0.86806484 0.1415613 0.46785583] [0.36806484 0.3584387 0.53214417] [0.13193516 0.6415613 0.03214417] [0.75032844 0.88004672 0.8322604 ] [0.74967156 0.11995328 0.3322604 ] [0.24967156 0.38004672 0.6677396 ] [0.25032844 0.61995328 0.1677396 ] [0.44834868 0.40646343 0.9959829 ] [0.05165132 0.59353657 0.4959829 ] [0.55165132 0.90646343 0.5040171 ] [0.94834868 0.09353657 0.0040171 ] [0.43368109 0.19582773 0.90700564] [0.06631891 0.80417227 0.40700564] [0.56631891 0.69582773 0.59299436] [0.93368109 0.30417227 0.09299436] [0.60338089 0.17766038 0.91078377] [0.89661911 0.82233962 0.41078377] [0.39661911 0.67766038 0.58921623] [0.10338089 0.32233962 0.08921623] [0.89966858 0.40165517 0.78186999] [0.60033142 0.59834483 0.28186999] [0.10033142 0.90165517 0.71813001] [0.39966858 0.09834483 0.21813001] [0.68273858 0.64629585 0.75848564] [0.81726142 0.35370415 0.25848564] [0.31726142 0.14629585 0.74151436] [0.18273858 0.85370415 0.24151436] [0.9210881 0.64750227 0.88365906] [0.5789119 0.35249773 0.38365906] [0.0789119 0.14750227 0.61634094] [0.4210881 0.85249773 0.11634094] [0.53892478 0.38828866 0.80946432] [0.96107522 0.61171134 0.30946432] [0.46107522 0.88828866 0.69053568] [0.03892478 0.11171134 0.19053568] [0.54775657 0.61339356 0.90810139] [0.95224343 0.38660644 0.40810139] [0.45224343 0.11339356 0.59189861] [0.04775657 0.88660644 0.09189861] [0.5568419 0.42426534 0.91341832] [0.9431581 0.57573466 0.41341832] [0.4431581 0.92426534 0.58658168] [0.0568419 0.07573466 0.08658168] [0.71034682 0.71727726 0.85749842] [0.78965318 0.28272274 0.35749842] [0.28965318 0.21727726 0.64250158] [0.21034682 0.78272274 0.14250158] [0.9468457 0.46280554 0.87882516] [0.5531543 0.53719446 0.37882516] [0.0531543 0.96280554 0.62117484] [0.4468457 0.03719446 0.12117484] [0.69639242 0.46126322 0.74543177] [0.80360758 0.53873678 0.24543177] [0.30360758 0.96126322 0.75456823] [0.19639242 0.03873678 0.25456823]] cellpar = Cell([7.471994859585968, 9.247259045019714, 16.433364697940725]) forces = [[ 1.82057469e-04 -5.14486567e-05 7.97423005e-05] [-1.82057469e-04 5.14486567e-05 7.97423005e-05] [-1.82057469e-04 -5.14486567e-05 -7.97423005e-05] [ 1.82057469e-04 5.14486567e-05 -7.97423005e-05] [-6.73557424e-07 -1.00772976e-06 -2.59310473e-06] [ 6.73557424e-07 1.00772976e-06 -2.59310473e-06] [ 6.73557424e-07 -1.00772976e-06 2.59310473e-06] [-6.73557424e-07 1.00772976e-06 2.59310473e-06] [-2.51858402e-05 -3.74073538e-05 -1.89416543e-06] [ 2.51858402e-05 3.74073538e-05 -1.89416543e-06] [ 2.51858402e-05 -3.74073538e-05 1.89416543e-06] [-2.51858402e-05 3.74073538e-05 1.89416543e-06] [ 9.19880170e-06 2.75671747e-05 1.68633863e-05] [-9.19880170e-06 -2.75671747e-05 1.68633863e-05] [-9.19880170e-06 2.75671747e-05 -1.68633863e-05] [ 9.19880170e-06 -2.75671747e-05 -1.68633863e-05] [-2.24898861e-03 -1.56950262e-04 1.84181535e-05] [ 2.24898861e-03 1.56950262e-04 1.84181535e-05] [ 2.24898861e-03 -1.56950262e-04 -1.84181535e-05] [-2.24898861e-03 1.56950262e-04 -1.84181535e-05] [-2.85305065e-05 -1.73244951e-05 1.95296292e-05] [ 2.85305065e-05 1.73244951e-05 1.95296292e-05] [ 2.85305065e-05 -1.73244951e-05 -1.95296292e-05] [-2.85305065e-05 1.73244951e-05 -1.95296292e-05] [-2.11347879e-04 -1.19747321e-04 1.44405756e-04] [ 2.11347879e-04 1.19747321e-04 1.44405756e-04] [ 2.11347879e-04 -1.19747321e-04 -1.44405756e-04] [-2.11347879e-04 1.19747321e-04 -1.44405756e-04] [ 1.60408355e-05 -3.66283231e-06 3.60990206e-05] [-1.60408355e-05 3.66283231e-06 3.60990206e-05] [-1.60408355e-05 -3.66283231e-06 -3.60990206e-05] [ 1.60408355e-05 3.66283231e-06 -3.60990206e-05] [-1.86552264e-05 2.60482500e-05 1.58915368e-05] [ 1.86552264e-05 -2.60482500e-05 1.58915368e-05] [ 1.86552264e-05 2.60482500e-05 -1.58915368e-05] [-1.86552264e-05 -2.60482500e-05 -1.58915368e-05] [-1.05341682e-06 -5.81193349e-06 1.05980652e-06] [ 1.05341682e-06 5.81193349e-06 1.05980652e-06] [ 1.05341682e-06 -5.81193349e-06 -1.05980652e-06] [-1.05341682e-06 5.81193349e-06 -1.05980652e-06] [-9.14958567e-05 -3.03900819e-05 1.50325998e-04] [ 9.14958567e-05 3.03900819e-05 1.50325998e-04] [ 9.14958567e-05 -3.03900819e-05 -1.50325998e-04] [-9.14958567e-05 3.03900819e-05 -1.50325998e-04] [ 2.63681237e-04 5.35572792e-04 2.77305759e-05] [-2.63681237e-04 -5.35572792e-04 2.77305759e-05] [-2.63681237e-04 5.35572792e-04 -2.77305759e-05] [ 2.63681237e-04 -5.35572792e-04 -2.77305759e-05] [-2.16634120e-04 1.22384520e-03 2.26192052e-05] [ 2.16634120e-04 -1.22384520e-03 2.26192052e-05] [ 2.16634120e-04 1.22384520e-03 -2.26192052e-05] [-2.16634120e-04 -1.22384520e-03 -2.26192052e-05] [-4.99466294e-06 -1.43885060e-05 -3.62806464e-05] [ 4.99466294e-06 1.43885060e-05 -3.62806464e-05] [ 4.99466294e-06 -1.43885060e-05 3.62806464e-05] [-4.99466294e-06 1.43885060e-05 3.62806464e-05] [ 9.08262915e-07 5.04516063e-06 6.22932040e-06] [-9.08262915e-07 -5.04516063e-06 6.22932040e-06] [-9.08262915e-07 5.04516063e-06 -6.22932040e-06] [ 9.08262915e-07 -5.04516063e-06 -6.22932040e-06] [-9.54568915e-06 4.17911175e-05 1.71359160e-07] [ 9.54568915e-06 -4.17911175e-05 1.71359160e-07] [ 9.54568915e-06 4.17911175e-05 -1.71359160e-07] [-9.54568915e-06 -4.17911175e-05 -1.71359160e-07] [-1.98016607e-05 -5.33403799e-05 -2.11956384e-04] [ 1.98016607e-05 5.33403799e-05 -2.11956384e-04] [ 1.98016607e-05 -5.33403799e-05 2.11956384e-04] [-1.98016607e-05 5.33403799e-05 2.11956384e-04] [-4.06966560e-06 2.23164964e-04 -1.39432662e-05] [ 4.06966560e-06 -2.23164964e-04 -1.39432662e-05] [ 4.06966560e-06 2.23164964e-04 1.39432662e-05] [-4.06966560e-06 -2.23164964e-04 1.39432662e-05] [ 2.07629723e-03 -1.73853546e-03 1.32210936e-05] [-2.07629723e-03 1.73853546e-03 1.32210936e-05] [-2.07629723e-03 -1.73853546e-03 -1.32210936e-05] [ 2.07629723e-03 1.73853546e-03 -1.32210936e-05] [ 6.04366017e-06 -3.83969285e-06 -6.01420123e-05] [-6.04366017e-06 3.83969285e-06 -6.01420123e-05] [-6.04366017e-06 -3.83969285e-06 6.01420123e-05] [ 6.04366017e-06 3.83969285e-06 6.01420123e-05] [ 3.04136412e-04 1.39862586e-04 -1.60677507e-04] [-3.04136412e-04 -1.39862586e-04 -1.60677507e-04] [-3.04136412e-04 1.39862586e-04 1.60677507e-04] [ 3.04136412e-04 -1.39862586e-04 1.60677507e-04] [ 2.14637464e-05 1.21677256e-05 -6.26446102e-05] [-2.14637464e-05 -1.21677256e-05 -6.26446102e-05] [-2.14637464e-05 1.21677256e-05 6.26446102e-05] [ 2.14637464e-05 -1.21677256e-05 6.26446102e-05]] stress = [-2.52105049e-05 1.22557737e-05 -2.43846793e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.863546223293706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0