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 07:06:07 -298.856063 6.552879 BFGS: 1 07:06:08 -307.248311 3.298462 BFGS: 2 07:06:09 -311.962325 3.180139 BFGS: 3 07:06:10 -312.285666 36.608482 BFGS: 4 07:06:11 -311.714663 19.328408 BFGS: 5 07:06:11 -309.763740 11.079810 BFGS: 6 07:06:12 -315.435530 30.710211 BFGS: 7 07:06:13 -310.994845 11.553109 BFGS: 8 07:06:14 -314.713475 4.313250 BFGS: 9 07:06:14 -319.357193 10.013080 BFGS: 10 07:06:15 -316.598403 11.536901 BFGS: 11 07:06:15 -316.080908 8.942453 BFGS: 12 07:06:17 -317.615217 20.986827 BFGS: 13 07:06:18 -317.377494 20.960775 BFGS: 14 07:06:19 -318.864756 18.269015 BFGS: 15 07:06:20 -318.617840 38.478985 BFGS: 16 07:06:21 -318.816443 11.780361 BFGS: 17 07:06:22 -321.449265 12.753734 BFGS: 18 07:06:23 -320.332019 30.308736 BFGS: 19 07:06:25 -323.067647 10.039973 BFGS: 20 07:06:26 -323.214690 6.794496 BFGS: 21 07:06:27 -324.568756 4.002298 BFGS: 22 07:06:28 -325.587246 4.492934 BFGS: 23 07:06:29 -326.183285 3.993544 BFGS: 24 07:06:29 -326.912258 6.632217 BFGS: 25 07:06:30 -324.872640 17.221524 BFGS: 26 07:06:31 -326.421890 12.441213 BFGS: 27 07:06:31 -328.076592 11.402094 BFGS: 28 07:06:32 -328.888375 4.179732 BFGS: 29 07:06:33 -329.840196 5.452281 BFGS: 30 07:06:34 -330.783745 5.724601 BFGS: 31 07:06:34 -330.530659 12.669233 BFGS: 32 07:06:35 -331.920467 5.939129 BFGS: 33 07:06:36 -333.158657 7.088273 BFGS: 34 07:06:37 -330.246664 19.547039 BFGS: 35 07:06:37 -333.864316 7.616166 BFGS: 36 07:06:38 -333.724116 25.936413 BFGS: 37 07:06:39 -332.803923 17.681090 BFGS: 38 07:06:40 -334.635212 6.224720 BFGS: 39 07:06:41 -333.612140 27.347276 BFGS: 40 07:06:42 -335.071291 11.605374 BFGS: 41 07:06:42 -335.444972 15.149294 BFGS: 42 07:06:43 -336.122457 3.871955 BFGS: 43 07:06:44 -336.804544 7.704788 BFGS: 44 07:06:45 -337.207675 15.451898 BFGS: 45 07:06:46 -338.028769 9.306166 BFGS: 46 07:06:47 -338.416369 11.827520 BFGS: 47 07:06:48 -338.889971 6.988970 BFGS: 48 07:06:49 -339.311629 4.975472 BFGS: 49 07:06:50 -339.684020 3.158991 BFGS: 50 07:06:51 -340.011818 6.395401 BFGS: 51 07:06:52 -340.336792 6.176097 BFGS: 52 07:06:53 -340.656984 5.385054 BFGS: 53 07:06:54 -341.045039 4.655957 BFGS: 54 07:06:55 -341.425950 4.293760 BFGS: 55 07:06:57 -341.633409 4.709499 BFGS: 56 07:06:58 -341.897931 6.334220 BFGS: 57 07:06:59 -342.049836 4.757337 BFGS: 58 07:06:59 -342.179237 2.445225 BFGS: 59 07:07:00 -342.373358 4.242792 BFGS: 60 07:07:01 -342.513433 3.169599 BFGS: 61 07:07:01 -342.645473 1.431432 BFGS: 62 07:07:02 -342.778460 1.574488 BFGS: 63 07:07:03 -342.885534 1.612925 BFGS: 64 07:07:04 -342.967787 1.993080 BFGS: 65 07:07:04 -343.038434 1.214412 BFGS: 66 07:07:05 -343.124356 1.402933 BFGS: 67 07:07:06 -343.202889 1.143472 BFGS: 68 07:07:07 -343.254957 1.020598 BFGS: 69 07:07:08 -343.309248 1.068692 BFGS: 70 07:07:09 -343.377213 1.305208 BFGS: 71 07:07:10 -343.452314 2.164400 BFGS: 72 07:07:11 -343.540982 1.233481 BFGS: 73 07:07:12 -343.622268 1.576711 BFGS: 74 07:07:12 -343.684906 1.365783 BFGS: 75 07:07:13 -343.744696 1.184211 BFGS: 76 07:07:14 -343.792406 1.612907 BFGS: 77 07:07:15 -343.836634 1.682851 BFGS: 78 07:07:16 -343.890006 1.438865 BFGS: 79 07:07:17 -343.954964 1.988572 BFGS: 80 07:07:18 -344.033245 1.891473 BFGS: 81 07:07:19 -344.088290 1.924689 BFGS: 82 07:07:20 -344.161235 0.999057 BFGS: 83 07:07:21 -344.202631 1.645962 BFGS: 84 07:07:23 -344.253541 1.539539 BFGS: 85 07:07:24 -344.290541 1.393883 BFGS: 86 07:07:25 -344.343380 1.712262 BFGS: 87 07:07:26 -344.402098 1.308827 BFGS: 88 07:07:27 -344.464325 1.776344 BFGS: 89 07:07:28 -344.516995 1.228923 BFGS: 90 07:07:31 -344.595784 0.947355 BFGS: 91 07:07:32 -344.641027 1.991800 BFGS: 92 07:07:33 -344.710341 0.874946 BFGS: 93 07:07:34 -344.794678 1.334241 BFGS: 94 07:07:35 -344.904045 1.628652 BFGS: 95 07:07:37 -344.962369 0.740963 BFGS: 96 07:07:38 -345.015101 1.659995 BFGS: 97 07:07:39 -345.050382 1.094826 BFGS: 98 07:07:40 -345.090355 0.974369 BFGS: 99 07:07:41 -345.129044 1.859526 BFGS: 100 07:07:41 -345.164340 1.809570 BFGS: 101 07:07:42 -345.196160 1.288236 BFGS: 102 07:07:43 -345.231979 1.603097 BFGS: 103 07:07:44 -345.271652 0.991865 BFGS: 104 07:07:45 -345.337503 1.139291 BFGS: 105 07:07:45 -345.391531 1.163722 BFGS: 106 07:07:46 -345.416570 1.146778 BFGS: 107 07:07:47 -345.440682 0.834257 BFGS: 108 07:07:47 -345.462868 0.480964 BFGS: 109 07:07:48 -345.476483 1.162902 BFGS: 110 07:07:50 -345.490567 0.637640 BFGS: 111 07:07:51 -345.506985 1.158489 BFGS: 112 07:07:52 -345.534419 0.981519 BFGS: 113 07:07:52 -345.550162 0.566168 BFGS: 114 07:07:54 -345.577573 0.686778 BFGS: 115 07:07:55 -345.595019 0.802923 BFGS: 116 07:07:56 -345.608846 0.701419 BFGS: 117 07:07:57 -345.617423 0.506962 BFGS: 118 07:07:58 -345.626885 0.566726 BFGS: 119 07:07:59 -345.637168 0.648837 BFGS: 120 07:08:00 -345.648808 0.425619 BFGS: 121 07:08:01 -345.664604 0.503177 BFGS: 122 07:08:02 -345.678990 0.531285 BFGS: 123 07:08:03 -345.696520 0.589668 BFGS: 124 07:08:04 -345.704834 0.630767 BFGS: 125 07:08:05 -345.714432 0.369096 BFGS: 126 07:08:06 -345.723092 0.272130 BFGS: 127 07:08:07 -345.735259 0.377889 BFGS: 128 07:08:07 -345.746836 0.328222 BFGS: 129 07:08:09 -345.754744 0.693649 BFGS: 130 07:08:10 -345.763120 0.300566 BFGS: 131 07:08:11 -345.769187 0.364705 BFGS: 132 07:08:12 -345.778533 0.503577 BFGS: 133 07:08:13 -345.782794 0.500751 BFGS: 134 07:08:13 -345.790954 0.307118 BFGS: 135 07:08:14 -345.794992 0.340059 BFGS: 136 07:08:15 -345.799514 0.350759 BFGS: 137 07:08:16 -345.804757 0.279328 BFGS: 138 07:08:17 -345.812065 0.393800 BFGS: 139 07:08:20 -345.819737 0.308398 BFGS: 140 07:08:21 -345.828562 0.263734 BFGS: 141 07:08:22 -345.833501 0.437459 BFGS: 142 07:08:23 -345.841173 0.594379 BFGS: 143 07:08:24 -345.850660 0.522099 BFGS: 144 07:08:25 -345.859655 0.315276 BFGS: 145 07:08:26 -345.866745 0.435246 BFGS: 146 07:08:27 -345.879964 0.682374 BFGS: 147 07:08:28 -345.895839 0.547601 BFGS: 148 07:08:29 -345.905277 0.887295 BFGS: 149 07:08:30 -345.910796 0.806890 BFGS: 150 07:08:32 -345.919399 0.380342 BFGS: 151 07:08:33 -345.928300 0.400188 BFGS: 152 07:08:34 -345.935027 0.573224 BFGS: 153 07:08:35 -345.940554 0.411224 BFGS: 154 07:08:36 -345.945632 0.372075 BFGS: 155 07:08:36 -345.951419 0.623233 BFGS: 156 07:08:38 -345.957043 0.648824 BFGS: 157 07:08:39 -345.962353 0.450711 BFGS: 158 07:08:40 -345.968964 0.338908 BFGS: 159 07:08:41 -345.974216 0.392223 BFGS: 160 07:08:42 -345.979129 0.463118 BFGS: 161 07:08:43 -345.983639 0.326160 BFGS: 162 07:08:44 -345.989412 0.434278 BFGS: 163 07:08:45 -345.996577 0.595556 BFGS: 164 07:08:46 -346.004003 0.555750 BFGS: 165 07:08:47 -346.009001 0.793500 BFGS: 166 07:08:48 -346.014586 0.400871 BFGS: 167 07:08:49 -346.017195 0.561555 BFGS: 168 07:08:50 -346.030332 0.584278 BFGS: 169 07:08:52 -346.040430 0.774883 BFGS: 170 07:08:54 -346.057090 1.008198 BFGS: 171 07:08:55 -346.065771 0.551551 BFGS: 172 07:08:56 -346.070736 0.608869 BFGS: 173 07:08:57 -346.075983 0.237891 BFGS: 174 07:08:58 -346.083162 0.349803 BFGS: 175 07:08:59 -346.088820 0.314562 BFGS: 176 07:09:00 -346.092451 0.348348 BFGS: 177 07:09:01 -346.096379 0.356128 BFGS: 178 07:09:03 -346.099743 0.427959 BFGS: 179 07:09:04 -346.103971 0.423760 BFGS: 180 07:09:05 -346.107307 0.210754 BFGS: 181 07:09:06 -346.109310 0.234282 BFGS: 182 07:09:07 -346.110785 0.289495 BFGS: 183 07:09:09 -346.112680 0.299525 BFGS: 184 07:09:10 -346.115029 0.388263 BFGS: 185 07:09:11 -346.117834 0.359056 BFGS: 186 07:09:13 -346.119921 0.424575 BFGS: 187 07:09:15 -346.122092 0.385333 BFGS: 188 07:09:16 -346.124607 0.292605 BFGS: 189 07:09:17 -346.127244 0.246362 BFGS: 190 07:09:18 -346.129828 0.372200 BFGS: 191 07:09:19 -346.132559 0.529937 BFGS: 192 07:09:20 -346.135450 0.653292 BFGS: 193 07:09:21 -346.136190 0.555560 BFGS: 194 07:09:22 -346.140213 0.553894 BFGS: 195 07:09:23 -346.142038 0.325931 BFGS: 196 07:09:24 -346.142295 0.333645 BFGS: 197 07:09:24 -346.145288 0.258774 BFGS: 198 07:09:25 -346.146846 0.223084 BFGS: 199 07:09:26 -346.149657 0.350008 BFGS: 200 07:09:26 -346.149442 0.212834 BFGS: 201 07:09:27 -346.150521 0.388467 BFGS: 202 07:09:28 -346.153368 0.573358 BFGS: 203 07:09:29 -346.155428 0.495933 BFGS: 204 07:09:29 -346.157327 0.307974 BFGS: 205 07:09:31 -346.160916 0.277518 BFGS: 206 07:09:31 -346.164303 0.202693 BFGS: 207 07:09:32 -346.164329 0.094434 BFGS: 208 07:09:33 -346.167056 0.128712 BFGS: 209 07:09:35 -346.166297 0.163811 BFGS: 210 07:09:36 -346.167479 0.207351 BFGS: 211 07:09:37 -346.168880 0.336406 BFGS: 212 07:09:38 -346.170161 0.250766 BFGS: 213 07:09:39 -346.172110 0.205049 BFGS: 214 07:09:39 -346.174907 0.154412 BFGS: 215 07:09:40 -346.176782 0.144100 BFGS: 216 07:09:41 -346.178666 0.248947 BFGS: 217 07:09:42 -346.180268 0.223962 BFGS: 218 07:09:43 -346.183465 0.252811 BFGS: 219 07:09:44 -346.184731 0.183530 BFGS: 220 07:09:45 -346.186584 0.098560 BFGS: 221 07:09:46 -346.188244 0.144445 BFGS: 222 07:09:46 -346.191337 0.208837 BFGS: 223 07:09:47 -346.194932 0.307139 BFGS: 224 07:09:48 -346.197242 0.432112 BFGS: 225 07:09:49 -346.201114 0.715266 BFGS: 226 07:09:50 -346.205106 0.419016 BFGS: 227 07:09:50 -346.209692 1.044156 BFGS: 228 07:09:51 -346.213876 0.519239 BFGS: 229 07:09:51 -346.217226 0.608968 BFGS: 230 07:09:52 -346.220641 0.389915 BFGS: 231 07:09:53 -346.224552 0.276379 BFGS: 232 07:09:54 -346.230942 0.419834 BFGS: 233 07:09:55 -346.231672 0.448282 BFGS: 234 07:09:55 -346.237060 0.466856 BFGS: 235 07:09:56 -346.243607 0.561811 BFGS: 236 07:09:57 -346.250507 0.836990 BFGS: 237 07:09:58 -346.257120 0.745267 BFGS: 238 07:09:59 -346.262818 0.461352 BFGS: 239 07:10:00 -346.265246 1.053040 BFGS: 240 07:10:01 -346.273947 0.465755 BFGS: 241 07:10:02 -346.276064 0.385161 BFGS: 242 07:10:03 -346.279498 0.229167 BFGS: 243 07:10:04 -346.282172 0.425592 BFGS: 244 07:10:05 -346.285353 0.379188 BFGS: 245 07:10:05 -346.288474 0.357961 BFGS: 246 07:10:06 -346.292543 0.291939 BFGS: 247 07:10:07 -346.295761 0.334681 BFGS: 248 07:10:08 -346.301276 0.534974 BFGS: 249 07:10:09 -346.300736 0.497294 BFGS: 250 07:10:10 -346.303110 0.497316 BFGS: 251 07:10:11 -346.305046 0.342550 BFGS: 252 07:10:11 -346.309230 0.501886 BFGS: 253 07:10:12 -346.315572 0.539965 BFGS: 254 07:10:13 -346.314592 0.447391 BFGS: 255 07:10:14 -346.316091 0.478262 BFGS: 256 07:10:15 -346.320687 0.397833 BFGS: 257 07:10:16 -346.319758 0.429266 BFGS: 258 07:10:18 -346.324661 0.257996 BFGS: 259 07:10:18 -346.326855 0.469160 BFGS: 260 07:10:19 -346.329739 0.543479 BFGS: 261 07:10:21 -346.335410 0.718446 BFGS: 262 07:10:22 -346.346940 0.843026 BFGS: 263 07:10:23 -346.356392 0.841728 BFGS: 264 07:10:23 -346.366853 1.413656 BFGS: 265 07:10:24 -346.375931 0.983951 BFGS: 266 07:10:25 -346.386060 0.831735 BFGS: 267 07:10:25 -346.394328 0.665883 BFGS: 268 07:10:26 -346.399829 0.954654 BFGS: 269 07:10:27 -346.403707 1.190727 BFGS: 270 07:10:27 -346.407664 0.615389 BFGS: 271 07:10:28 -346.413217 0.599224 BFGS: 272 07:10:29 -346.416389 0.765307 BFGS: 273 07:10:30 -346.421536 0.961160 BFGS: 274 07:10:30 -346.431070 0.953010 BFGS: 275 07:10:31 -346.436079 0.645726 BFGS: 276 07:10:32 -346.442214 0.656775 BFGS: 277 07:10:33 -346.446875 0.437799 BFGS: 278 07:10:34 -346.450632 0.455812 BFGS: 279 07:10:35 -346.451327 0.695719 BFGS: 280 07:10:36 -346.455443 0.643044 BFGS: 281 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0.002129 BFGS: 5824 08:27:52 -347.701947 0.000551 BFGS: 5825 08:27:53 -347.701947 0.000534 BFGS: 5826 08:27:54 -347.701942 0.002267 BFGS: 5827 08:27:54 -347.701947 0.000463 BFGS: 5828 08:27:55 -347.701948 0.000401 BFGS: 5829 08:27:56 -347.701942 0.002447 BFGS: 5830 08:27:57 -347.701948 0.000324 BFGS: 5831 08:27:58 -347.701948 0.000267 BFGS: 5832 08:27:58 -347.701942 0.002529 BFGS: 5833 08:27:59 -347.701948 0.000217 BFGS: 5834 08:27:59 -347.701948 0.000181 BFGS: 5835 08:28:00 -347.701942 0.002496 BFGS: 5836 08:28:01 -347.701948 0.001789 BFGS: 5837 08:28:01 -347.701928 0.004804 BFGS: 5838 08:28:02 -347.701940 0.001518 BFGS: 5839 08:28:02 -347.701942 0.002012 BFGS: 5840 08:28:02 -347.701944 0.000691 BFGS: 5841 08:28:03 -347.701946 0.000559 BFGS: 5842 08:28:04 -347.701942 0.002130 BFGS: 5843 08:28:05 -347.701947 0.000550 BFGS: 5844 08:28:05 -347.701947 0.000533 BFGS: 5845 08:28:06 -347.701942 0.002267 BFGS: 5846 08:28:07 -347.701947 0.000463 BFGS: 5847 08:28:07 -347.701948 0.000401 BFGS: 5848 08:28:08 -347.701942 0.002446 BFGS: 5849 08:28:09 -347.701948 0.000324 BFGS: 5850 08:28:09 -347.701948 0.000267 BFGS: 5851 08:28:10 -347.701942 0.002529 BFGS: 5852 08:28:10 -347.701948 0.000217 BFGS: 5853 08:28:11 -347.701948 0.000181 BFGS: 5854 08:28:12 -347.701942 0.002496 BFGS: 5855 08:28:12 -347.701948 0.001790 BFGS: 5856 08:28:13 -347.701928 0.004799 BFGS: 5857 08:28:13 -347.701940 0.001513 BFGS: 5858 08:28:14 -347.701942 0.002012 BFGS: 5859 08:28:15 -347.701944 0.000691 BFGS: 5860 08:28:15 -347.701946 0.000559 BFGS: 5861 08:28:16 -347.701942 0.002130 BFGS: 5862 08:28:16 -347.701947 0.000550 BFGS: 5863 08:28:17 -347.701947 0.000533 BFGS: 5864 08:28:18 -347.701942 0.002267 BFGS: 5865 08:28:18 -347.701947 0.000463 BFGS: 5866 08:28:18 -347.701948 0.000401 BFGS: 5867 08:28:18 -347.701942 0.002446 BFGS: 5868 08:28:19 -347.701948 0.000325 BFGS: 5869 08:28:19 -347.701948 0.000267 BFGS: 5870 08:28:20 -347.701942 0.002529 BFGS: 5871 08:28:20 -347.701948 0.000217 BFGS: 5872 08:28:20 -347.701948 0.000181 BFGS: 5873 08:28:21 -347.701942 0.002496 BFGS: 5874 08:28:22 -347.701948 0.001790 BFGS: 5875 08:28:23 -347.701928 0.004795 BFGS: 5876 08:28:23 -347.701940 0.001508 BFGS: 5877 08:28:24 -347.701942 0.002012 BFGS: 5878 08:28:24 -347.701944 0.000691 BFGS: 5879 08:28:25 -347.701946 0.000558 BFGS: 5880 08:28:27 -347.701942 0.002130 BFGS: 5881 08:28:27 -347.701947 0.000549 BFGS: 5882 08:28:28 -347.701947 0.000532 BFGS: 5883 08:28:29 -347.701942 0.002267 BFGS: 5884 08:28:29 -347.701947 0.000463 BFGS: 5885 08:28:30 -347.701948 0.000401 BFGS: 5886 08:28:31 -347.701942 0.002445 BFGS: 5887 08:28:31 -347.701948 0.000325 BFGS: 5888 08:28:32 -347.701948 0.000267 BFGS: 5889 08:28:33 -347.701942 0.002528 BFGS: 5890 08:28:34 -347.701948 0.000217 BFGS: 5891 08:28:35 -347.701948 0.000181 BFGS: 5892 08:28:35 -347.701942 0.002496 BFGS: 5893 08:28:36 -347.701948 0.001790 BFGS: 5894 08:28:37 -347.701928 0.004790 BFGS: 5895 08:28:38 -347.701940 0.001503 BFGS: 5896 08:28:39 -347.701942 0.002012 BFGS: 5897 08:28:39 -347.701944 0.000690 BFGS: 5898 08:28:40 -347.701946 0.000558 BFGS: 5899 08:28:40 -347.701942 0.002131 BFGS: 5900 08:28:41 -347.701947 0.000548 BFGS: 5901 08:28:42 -347.701947 0.000532 BFGS: 5902 08:28:43 -347.701942 0.002267 BFGS: 5903 08:28:43 -347.701947 0.000462 BFGS: 5904 08:28:44 -347.701948 0.000401 BFGS: 5905 08:28:45 -347.701942 0.002444 BFGS: 5906 08:28:46 -347.701948 0.000325 BFGS: 5907 08:28:47 -347.701948 0.000267 BFGS: 5908 08:28:48 -347.701942 0.002528 BFGS: 5909 08:28:49 -347.701948 0.000217 BFGS: 5910 08:28:49 -347.701948 0.000181 BFGS: 5911 08:28:50 -347.701942 0.002496 BFGS: 5912 08:28:51 -347.701948 0.001790 BFGS: 5913 08:28:51 -347.701928 0.004785 BFGS: 5914 08:28:52 -347.701940 0.001498 BFGS: 5915 08:28:52 -347.701942 0.002012 BFGS: 5916 08:28:53 -347.701944 0.000690 BFGS: 5917 08:28:54 -347.701946 0.000558 BFGS: 5918 08:28:54 -347.701942 0.002131 BFGS: 5919 08:28:55 -347.701947 0.000548 BFGS: 5920 08:28:56 -347.701947 0.000531 BFGS: 5921 08:28:56 -347.701942 0.002267 BFGS: 5922 08:28:57 -347.701947 0.000462 BFGS: 5923 08:28:57 -347.701948 0.000401 BFGS: 5924 08:28:58 -347.701942 0.002443 BFGS: 5925 08:28:59 -347.701948 0.000325 BFGS: 5926 08:28:59 -347.701948 0.000267 BFGS: 5927 08:29:00 -347.701942 0.002527 BFGS: 5928 08:29:01 -347.701948 0.000218 BFGS: 5929 08:29:01 -347.701948 0.000181 BFGS: 5930 08:29:02 -347.701942 0.002496 BFGS: 5931 08:29:02 -347.701948 0.001790 BFGS: 5932 08:29:03 -347.701928 0.004780 BFGS: 5933 08:29:03 -347.701940 0.001493 BFGS: 5934 08:29:04 -347.701942 0.002012 BFGS: 5935 08:29:04 -347.701944 0.000690 BFGS: 5936 08:29:05 -347.701946 0.000558 BFGS: 5937 08:29:06 -347.701942 0.002131 BFGS: 5938 08:29:06 -347.701947 0.000547 BFGS: 5939 08:29:07 -347.701947 0.000531 BFGS: 5940 08:29:08 -347.701942 0.002267 BFGS: 5941 08:29:08 -347.701947 0.000462 BFGS: 5942 08:29:09 -347.701948 0.000401 BFGS: 5943 08:29:10 -347.701942 0.002443 BFGS: 5944 08:29:11 -347.701948 0.000325 BFGS: 5945 08:29:12 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0.001790 BFGS: 5970 08:29:27 -347.701928 0.004771 BFGS: 5971 08:29:28 -347.701940 0.001483 BFGS: 5972 08:29:29 -347.701942 0.002012 BFGS: 5973 08:29:30 -347.701944 0.000689 BFGS: 5974 08:29:31 -347.701946 0.000557 BFGS: 5975 08:29:32 -347.701942 0.002132 BFGS: 5976 08:29:33 -347.701947 0.000546 BFGS: 5977 08:29:33 -347.701947 0.000529 BFGS: 5978 08:29:34 -347.701942 0.002266 BFGS: 5979 08:29:35 -347.701947 0.000461 BFGS: 5980 08:29:36 -347.701948 0.000401 BFGS: 5981 08:29:36 -347.701942 0.002441 BFGS: 5982 08:29:37 -347.701948 0.000325 BFGS: 5983 08:29:38 -347.701948 0.000268 BFGS: 5984 08:29:38 -347.701942 0.002526 BFGS: 5985 08:29:39 -347.701948 0.000218 BFGS: 5986 08:29:40 -347.701948 0.000182 BFGS: 5987 08:29:41 -347.701942 0.002497 BFGS: 5988 08:29:41 -347.701948 0.001790 BFGS: 5989 08:29:42 -347.701928 0.004766 BFGS: 5990 08:29:44 -347.701940 0.001478 BFGS: 5991 08:29:44 -347.701942 0.002013 BFGS: 5992 08:29:45 -347.701944 0.000689 BFGS: 5993 08:29:46 -347.701946 0.000557 BFGS: 5994 08:29:47 -347.701942 0.002133 BFGS: 5995 08:29:47 -347.701947 0.000546 BFGS: 5996 08:29:48 -347.701947 0.000529 BFGS: 5997 08:29:49 -347.701942 0.002266 BFGS: 5998 08:29:49 -347.701947 0.000461 BFGS: 5999 08:29:50 -347.701948 0.000401 BFGS: 6000 08:29:51 -347.701942 0.002441 BFGS: 6001 08:29:52 -347.701948 0.000325 BFGS: 6002 08:29:53 -347.701948 0.000268 BFGS: 6003 08:29:54 -347.701942 0.002526 BFGS: 6004 08:29:55 -347.701948 0.000218 BFGS: 6005 08:29:55 -347.701948 0.000182 BFGS: 6006 08:29:56 -347.701942 0.002497 BFGS: 6007 08:29:57 -347.701948 0.001790 BFGS: 6008 08:29:58 -347.701928 0.004761 BFGS: 6009 08:29:59 -347.701940 0.001473 BFGS: 6010 08:30:00 -347.701942 0.002013 BFGS: 6011 08:30:01 -347.701944 0.000689 BFGS: 6012 08:30:02 -347.701946 0.000557 BFGS: 6013 08:30:02 -347.701942 0.002133 BFGS: 6014 08:30:03 -347.701947 0.000545 BFGS: 6015 08:30:04 -347.701947 0.000528 BFGS: 6016 08:30:05 -347.701942 0.002266 BFGS: 6017 08:30:06 -347.701947 0.000461 BFGS: 6018 08:30:06 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0.000218 BFGS: 6043 08:30:27 -347.701948 0.000182 BFGS: 6044 08:30:28 -347.701942 0.002497 BFGS: 6045 08:30:28 -347.701948 0.001790 BFGS: 6046 08:30:29 -347.701928 0.004752 BFGS: 6047 08:30:31 -347.701940 0.001463 BFGS: 6048 08:30:32 -347.701942 0.002013 BFGS: 6049 08:30:32 -347.701944 0.000688 BFGS: 6050 08:30:33 -347.701946 0.000556 BFGS: 6051 08:30:33 -347.701942 0.002134 BFGS: 6052 08:30:34 -347.701947 0.000544 BFGS: 6053 08:30:35 -347.701947 0.000527 BFGS: 6054 08:30:36 -347.701942 0.002266 BFGS: 6055 08:30:36 -347.701947 0.000460 BFGS: 6056 08:30:37 -347.701948 0.000401 BFGS: 6057 08:30:38 -347.701942 0.002439 BFGS: 6058 08:30:38 -347.701948 0.000326 BFGS: 6059 08:30:39 -347.701948 0.000269 BFGS: 6060 08:30:40 -347.701942 0.002525 BFGS: 6061 08:30:40 -347.701948 0.000219 BFGS: 6062 08:30:41 -347.701948 0.000182 BFGS: 6063 08:30:42 -347.701942 0.002497 BFGS: 6064 08:30:43 -347.701948 0.001790 BFGS: 6065 08:30:44 -347.701928 0.004748 BFGS: 6066 08:30:45 -347.701940 0.001458 BFGS: 6067 08:30:46 -347.701942 0.002013 BFGS: 6068 08:30:46 -347.701944 0.000688 BFGS: 6069 08:30:47 -347.701946 0.000556 BFGS: 6070 08:30:48 -347.701942 0.002134 BFGS: 6071 08:30:49 -347.701947 0.000544 BFGS: 6072 08:30:50 -347.701947 0.000527 BFGS: 6073 08:30:50 -347.701942 0.002266 BFGS: 6074 08:30:51 -347.701947 0.000460 BFGS: 6075 08:30:51 -347.701948 0.000401 BFGS: 6076 08:30:52 -347.701942 0.002438 BFGS: 6077 08:30:53 -347.701948 0.000326 BFGS: 6078 08:30:54 -347.701948 0.000269 BFGS: 6079 08:30:55 -347.701942 0.002524 BFGS: 6080 08:30:55 -347.701948 0.000219 BFGS: 6081 08:30:56 -347.701948 0.000182 BFGS: 6082 08:30:57 -347.701942 0.002497 BFGS: 6083 08:30:57 -347.701948 0.001790 BFGS: 6084 08:30:58 -347.701928 0.004743 BFGS: 6085 08:30:59 -347.701940 0.001454 BFGS: 6086 08:30:59 -347.701942 0.002013 BFGS: 6087 08:31:00 -347.701944 0.000688 BFGS: 6088 08:31:01 -347.701946 0.000556 BFGS: 6089 08:31:01 -347.701942 0.002135 BFGS: 6090 08:31:02 -347.701947 0.000543 BFGS: 6091 08:31:03 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0.000326 BFGS: 6116 08:31:19 -347.701948 0.000269 BFGS: 6117 08:31:20 -347.701942 0.002523 BFGS: 6118 08:31:20 -347.701948 0.000219 BFGS: 6119 08:31:21 -347.701948 0.000182 BFGS: 6120 08:31:21 -347.701942 0.002498 BFGS: 6121 08:31:22 -347.701948 0.001790 BFGS: 6122 08:31:23 -347.701928 0.004735 BFGS: 6123 08:31:23 -347.701940 0.001444 BFGS: 6124 08:31:24 -347.701942 0.002014 BFGS: 6125 08:31:24 -347.701944 0.000687 BFGS: 6126 08:31:25 -347.701946 0.000556 BFGS: 6127 08:31:25 -347.701942 0.002135 BFGS: 6128 08:31:26 -347.701947 0.000542 BFGS: 6129 08:31:27 -347.701947 0.000525 BFGS: 6130 08:31:27 -347.701942 0.002265 BFGS: 6131 08:31:28 -347.701947 0.000460 BFGS: 6132 08:31:28 -347.701948 0.000401 BFGS: 6133 08:31:29 -347.701942 0.002436 BFGS: 6134 08:31:30 -347.701948 0.000326 BFGS: 6135 08:31:30 -347.701948 0.000269 BFGS: 6136 08:31:31 -347.701942 0.002523 BFGS: 6137 08:31:31 -347.701948 0.000219 BFGS: 6138 08:31:32 -347.701948 0.000183 BFGS: 6139 08:31:33 -347.701942 0.002498 BFGS: 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0.000539 BFGS: 6262 08:33:00 -347.701947 0.000522 BFGS: 6263 08:33:01 -347.701942 0.002265 BFGS: 6264 08:33:01 -347.701947 0.000458 BFGS: 6265 08:33:02 -347.701948 0.000400 BFGS: 6266 08:33:03 -347.701942 0.002431 BFGS: 6267 08:33:04 -347.701948 0.000327 BFGS: 6268 08:33:05 -347.701948 0.000270 BFGS: 6269 08:33:05 -347.701942 0.002520 BFGS: 6270 08:33:06 -347.701948 0.000220 BFGS: 6271 08:33:07 -347.701948 0.000183 BFGS: 6272 08:33:07 -347.701942 0.002498 BFGS: 6273 08:33:08 -347.701948 0.001790 BFGS: 6274 08:33:09 -347.701928 0.004701 BFGS: 6275 08:33:09 -347.701940 0.001407 BFGS: 6276 08:33:10 -347.701942 0.002017 BFGS: 6277 08:33:11 -347.701944 0.000685 BFGS: 6278 08:33:11 -347.701946 0.000554 BFGS: 6279 08:33:12 -347.701942 0.002139 BFGS: 6280 08:33:12 -347.701947 0.000538 BFGS: 6281 08:33:13 -347.701947 0.000521 BFGS: 6282 08:33:14 -347.701942 0.002265 BFGS: 6283 08:33:14 -347.701947 0.000458 BFGS: 6284 08:33:15 -347.701948 0.000400 BFGS: 6285 08:33:15 -347.701942 0.002431 BFGS: 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0.000684 BFGS: 6335 08:33:47 -347.701946 0.000554 BFGS: 6336 08:33:48 -347.701942 0.002140 BFGS: 6337 08:33:49 -347.701947 0.000537 BFGS: 6338 08:33:49 -347.701947 0.000519 BFGS: 6339 08:33:50 -347.701942 0.002265 BFGS: 6340 08:33:51 -347.701947 0.000457 BFGS: 6341 08:33:52 -347.701948 0.000400 BFGS: 6342 08:33:53 -347.701942 0.002429 BFGS: 6343 08:33:54 -347.701948 0.000327 BFGS: 6344 08:33:54 -347.701948 0.000271 BFGS: 6345 08:33:54 -347.701942 0.002518 BFGS: 6346 08:33:55 -347.701948 0.000221 BFGS: 6347 08:33:56 -347.701948 0.000184 BFGS: 6348 08:33:57 -347.701942 0.002499 BFGS: 6349 08:33:58 -347.701948 0.001791 BFGS: 6350 08:33:58 -347.701928 0.004685 BFGS: 6351 08:33:59 -347.701940 0.001389 BFGS: 6352 08:34:00 -347.701942 0.002019 BFGS: 6353 08:34:00 -347.701944 0.000684 BFGS: 6354 08:34:01 -347.701946 0.000554 BFGS: 6355 08:34:01 -347.701942 0.002140 BFGS: 6356 08:34:02 -347.701947 0.000537 BFGS: 6357 08:34:02 -347.701947 0.000519 BFGS: 6358 08:34:03 -347.701942 0.002265 BFGS: 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0.004673 BFGS: 6408 08:34:34 -347.701940 0.001376 BFGS: 6409 08:34:35 -347.701942 0.002020 BFGS: 6410 08:34:35 -347.701944 0.000683 BFGS: 6411 08:34:36 -347.701946 0.000553 BFGS: 6412 08:34:36 -347.701942 0.002142 BFGS: 6413 08:34:36 -347.701947 0.000535 BFGS: 6414 08:34:36 -347.701947 0.000517 BFGS: 6415 08:34:36 -347.701942 0.002264 BFGS: 6416 08:34:37 -347.701947 0.000456 BFGS: 6417 08:34:37 -347.701948 0.000400 BFGS: 6418 08:34:38 -347.701942 0.002426 BFGS: 6419 08:34:39 -347.701948 0.000327 BFGS: 6420 08:34:40 -347.701948 0.000272 BFGS: 6421 08:34:41 -347.701942 0.002516 BFGS: 6422 08:34:42 -347.701948 0.000221 BFGS: 6423 08:34:43 -347.701948 0.000184 BFGS: 6424 08:34:44 -347.701942 0.002499 BFGS: 6425 08:34:45 -347.701948 0.001791 BFGS: 6426 08:34:45 -347.701928 0.004669 BFGS: 6427 08:34:46 -347.701940 0.001372 BFGS: 6428 08:34:46 -347.701942 0.002021 BFGS: 6429 08:34:47 -347.701944 0.000682 BFGS: 6430 08:34:48 -347.701946 0.000553 BFGS: 6431 08:34:48 -347.701942 0.002142 BFGS: 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9863 09:11:29 -347.701942 0.002479 BFGS: 9864 09:11:30 -347.701948 0.001799 BFGS: 9865 09:11:31 -347.701928 0.004243 BFGS: 9866 09:11:31 -347.701940 0.000918 BFGS: 9867 09:11:32 -347.701942 0.002139 BFGS: 9868 09:11:32 -347.701944 0.000635 BFGS: 9869 09:11:33 -347.701946 0.000544 BFGS: 9870 09:11:34 -347.701942 0.002222 BFGS: 9871 09:11:34 -347.701947 0.000493 BFGS: 9872 09:11:35 -347.701947 0.000458 BFGS: 9873 09:11:35 -347.701942 0.002278 BFGS: 9874 09:11:36 -347.701947 0.000416 BFGS: 9875 09:11:36 -347.701948 0.000377 BFGS: 9876 09:11:37 -347.701942 0.002363 BFGS: 9877 09:11:38 -347.701948 0.000327 BFGS: 9878 09:11:38 -347.701948 0.000284 BFGS: 9879 09:11:39 -347.701942 0.002444 BFGS: 9880 09:11:40 -347.701948 0.000238 BFGS: 9881 09:11:40 -347.701948 0.000201 BFGS: 9882 09:11:41 -347.701942 0.002479 BFGS: 9883 09:11:42 -347.701948 0.001799 BFGS: 9884 09:11:42 -347.701928 0.004241 BFGS: 9885 09:11:43 -347.701940 0.000917 BFGS: 9886 09:11:43 -347.701942 0.002139 BFGS: 9887 09:11:44 -347.701944 0.000635 BFGS: 9888 09:11:44 -347.701946 0.000544 BFGS: 9889 09:11:45 -347.701942 0.002223 BFGS: 9890 09:11:46 -347.701947 0.000493 BFGS: 9891 09:11:46 -347.701947 0.000458 BFGS: 9892 09:11:47 -347.701942 0.002278 BFGS: 9893 09:11:48 -347.701947 0.000416 BFGS: 9894 09:11:49 -347.701948 0.000377 BFGS: 9895 09:11:50 -347.701942 0.002363 BFGS: 9896 09:11:51 -347.701948 0.000327 BFGS: 9897 09:11:51 -347.701948 0.000284 BFGS: 9898 09:11:52 -347.701942 0.002444 BFGS: 9899 09:11:53 -347.701948 0.000238 BFGS: 9900 09:11:54 -347.701948 0.000201 BFGS: 9901 09:11:55 -347.701942 0.002479 BFGS: 9902 09:11:56 -347.701948 0.001800 BFGS: 9903 09:11:56 -347.701928 0.004240 BFGS: 9904 09:11:57 -347.701940 0.000915 BFGS: 9905 09:11:58 -347.701942 0.002140 BFGS: 9906 09:11:58 -347.701944 0.000634 BFGS: 9907 09:11:59 -347.701946 0.000544 BFGS: 9908 09:11:59 -347.701942 0.002223 BFGS: 9909 09:12:00 -347.701947 0.000493 BFGS: 9910 09:12:01 -347.701947 0.000457 BFGS: 9911 09:12:02 -347.701942 0.002278 BFGS: 9912 09:12:03 -347.701947 0.000416 BFGS: 9913 09:12:04 -347.701948 0.000377 BFGS: 9914 09:12:05 -347.701942 0.002363 BFGS: 9915 09:12:05 -347.701948 0.000327 BFGS: 9916 09:12:05 -347.701948 0.000284 BFGS: 9917 09:12:06 -347.701942 0.002444 BFGS: 9918 09:12:06 -347.701948 0.000238 BFGS: 9919 09:12:07 -347.701948 0.000201 BFGS: 9920 09:12:07 -347.701942 0.002479 BFGS: 9921 09:12:08 -347.701948 0.001800 BFGS: 9922 09:12:09 -347.701928 0.004238 BFGS: 9923 09:12:10 -347.701940 0.000914 BFGS: 9924 09:12:10 -347.701942 0.002140 BFGS: 9925 09:12:11 -347.701944 0.000634 BFGS: 9926 09:12:11 -347.701946 0.000544 BFGS: 9927 09:12:12 -347.701942 0.002223 BFGS: 9928 09:12:13 -347.701947 0.000493 BFGS: 9929 09:12:13 -347.701947 0.000457 BFGS: 9930 09:12:14 -347.701942 0.002278 BFGS: 9931 09:12:15 -347.701947 0.000416 BFGS: 9932 09:12:15 -347.701948 0.000377 BFGS: 9933 09:12:16 -347.701942 0.002362 BFGS: 9934 09:12:16 -347.701948 0.000327 BFGS: 9935 09:12:17 -347.701948 0.000284 BFGS: 9936 09:12:18 -347.701942 0.002443 BFGS: 9937 09:12:18 -347.701948 0.000238 BFGS: 9938 09:12:19 -347.701948 0.000201 BFGS: 9939 09:12:20 -347.701942 0.002479 BFGS: 9940 09:12:21 -347.701948 0.001800 BFGS: 9941 09:12:21 -347.701928 0.004237 BFGS: 9942 09:12:22 -347.701940 0.000913 BFGS: 9943 09:12:23 -347.701942 0.002140 BFGS: 9944 09:12:23 -347.701944 0.000634 BFGS: 9945 09:12:24 -347.701946 0.000544 BFGS: 9946 09:12:24 -347.701942 0.002224 BFGS: 9947 09:12:25 -347.701947 0.000493 BFGS: 9948 09:12:25 -347.701947 0.000457 BFGS: 9949 09:12:26 -347.701942 0.002278 BFGS: 9950 09:12:26 -347.701947 0.000416 BFGS: 9951 09:12:27 -347.701948 0.000377 BFGS: 9952 09:12:27 -347.701942 0.002362 BFGS: 9953 09:12:28 -347.701948 0.000327 BFGS: 9954 09:12:29 -347.701948 0.000284 BFGS: 9955 09:12:30 -347.701942 0.002443 BFGS: 9956 09:12:30 -347.701948 0.000238 BFGS: 9957 09:12:31 -347.701948 0.000201 BFGS: 9958 09:12:31 -347.701942 0.002479 BFGS: 9959 09:12:32 -347.701948 0.001800 BFGS: 9960 09:12:32 -347.701928 0.004235 BFGS: 9961 09:12:33 -347.701940 0.000912 BFGS: 9962 09:12:33 -347.701942 0.002141 BFGS: 9963 09:12:34 -347.701944 0.000634 BFGS: 9964 09:12:34 -347.701946 0.000544 BFGS: 9965 09:12:35 -347.701942 0.002224 BFGS: 9966 09:12:36 -347.701947 0.000493 BFGS: 9967 09:12:37 -347.701947 0.000457 BFGS: 9968 09:12:38 -347.701942 0.002278 BFGS: 9969 09:12:39 -347.701947 0.000415 BFGS: 9970 09:12:39 -347.701948 0.000376 BFGS: 9971 09:12:40 -347.701942 0.002362 BFGS: 9972 09:12:40 -347.701948 0.000327 BFGS: 9973 09:12:41 -347.701948 0.000284 BFGS: 9974 09:12:41 -347.701942 0.002443 BFGS: 9975 09:12:42 -347.701948 0.000238 BFGS: 9976 09:12:43 -347.701948 0.000201 BFGS: 9977 09:12:43 -347.701942 0.002478 BFGS: 9978 09:12:44 -347.701948 0.001800 BFGS: 9979 09:12:44 -347.701928 0.004234 BFGS: 9980 09:12:45 -347.701940 0.000911 BFGS: 9981 09:12:46 -347.701942 0.002141 BFGS: 9982 09:12:47 -347.701944 0.000634 BFGS: 9983 09:12:48 -347.701946 0.000544 BFGS: 9984 09:12:48 -347.701942 0.002224 BFGS: 9985 09:12:49 -347.701947 0.000493 BFGS: 9986 09:12:49 -347.701947 0.000457 BFGS: 9987 09:12:50 -347.701942 0.002278 BFGS: 9988 09:12:51 -347.701947 0.000415 BFGS: 9989 09:12:51 -347.701948 0.000376 BFGS: 9990 09:12:52 -347.701942 0.002362 BFGS: 9991 09:12:52 -347.701948 0.000327 BFGS: 9992 09:12:53 -347.701948 0.000284 BFGS: 9993 09:12:54 -347.701942 0.002443 BFGS: 9994 09:12:54 -347.701948 0.000238 BFGS: 9995 09:12:55 -347.701948 0.000201 BFGS: 9996 09:12:55 -347.701942 0.002478 BFGS: 9997 09:12:56 -347.701948 0.001800 BFGS: 9998 09:12:56 -347.701928 0.004232 BFGS: 9999 09:12:57 -347.701940 0.000910 BFGS: 10000 09:12:58 -347.701942 0.002142 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0022573667756063905 eV/Angstrom Maximum stress component: 2.5916343027529488e-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 = [[0.78116401 0.39570255 0.94070469] [0.71883599 0.60429745 0.44070469] [0.21883599 0.89570255 0.55929531] [0.28116401 0.10429745 0.05929531] [0.6451024 0.40549484 0.65714588] [0.8548976 0.59450516 0.15714588] [0.3548976 0.90549484 0.84285412] [0.1451024 0.09450516 0.34285412] [0.00926449 0.65020319 0.65576982] [0.49073551 0.34979681 0.15576982] [0.99073551 0.15020319 0.84423018] [0.50926449 0.84979681 0.34423018] [0.91072785 0.53854004 0.65138835] [0.58927215 0.46145996 0.15138835] [0.08927215 0.03854004 0.84861165] [0.41072785 0.96145996 0.34861165] [0.12956369 0.40226109 0.91395641] [0.37043631 0.59773891 0.41395641] [0.87043631 0.90226109 0.58604359] [0.62956369 0.09773891 0.08604359] [0.30570628 0.63151282 0.76685187] [0.19429372 0.36848718 0.26685187] [0.69429372 0.13151282 0.73314813] [0.80570628 0.86848718 0.23314813] [0.18028128 0.57042919 0.8062154 ] [0.31971872 0.42957081 0.3062154 ] [0.81971872 0.07042919 0.6937846 ] [0.68028128 0.92957081 0.1937846 ] [0.75207439 0.77104967 0.99349507] [0.74792561 0.22895033 0.49349507] [0.24792561 0.27104967 0.50650493] [0.25207439 0.72895033 0.00650493] [0.63193849 0.85843822 0.96785688] [0.86806151 0.14156178 0.46785688] [0.36806151 0.35843822 0.53214312] [0.13193849 0.64156178 0.03214312] [0.75033039 0.88004486 0.83226057] [0.74966961 0.11995514 0.33226057] [0.24966961 0.38004486 0.66773943] [0.25033039 0.61995514 0.16773943] [0.44834391 0.40646086 0.99598219] [0.05165609 0.59353914 0.49598219] [0.55165609 0.90646086 0.50401781] [0.94834391 0.09353914 0.00401781] [0.43368116 0.19582583 0.90700542] [0.06631884 0.80417417 0.40700542] [0.56631884 0.69582583 0.59299458] [0.93368116 0.30417417 0.09299458] [0.60337995 0.17765891 0.91078045] [0.89662005 0.82234109 0.41078045] [0.39662005 0.67765891 0.58921955] [0.10337995 0.32234109 0.08921955] [0.89966446 0.40165156 0.78186986] [0.60033554 0.59834844 0.28186986] [0.10033554 0.90165156 0.71813014] [0.39966446 0.09834844 0.21813014] [0.68273853 0.64629426 0.7584852 ] [0.81726147 0.35370574 0.2584852 ] [0.31726147 0.14629426 0.7415148 ] [0.18273853 0.85370574 0.2415148 ] [0.92108607 0.6474986 0.88365968] [0.57891393 0.3525014 0.38365968] [0.07891393 0.1474986 0.61634032] [0.42108607 0.8525014 0.11634032] [0.53892323 0.38828773 0.80946337] [0.96107677 0.61171227 0.30946337] [0.46107677 0.88828773 0.69053663] [0.03892323 0.11171227 0.19053663] [0.54775748 0.6133926 0.9081021 ] [0.95224252 0.3866074 0.4081021 ] [0.45224252 0.1133926 0.5918979 ] [0.04775748 0.8866074 0.0918979 ] [0.55684031 0.42426396 0.91341819] [0.94315969 0.57573604 0.41341819] [0.44315969 0.92426396 0.58658181] [0.05684031 0.07573604 0.08658181] [0.71034736 0.71727541 0.85749878] [0.78965264 0.28272459 0.35749878] [0.28965264 0.21727541 0.64250122] [0.21034736 0.78272459 0.14250122] [0.94684117 0.46280128 0.87882595] [0.55315883 0.53719872 0.37882595] [0.05315883 0.96280128 0.62117405] [0.44684117 0.03719872 0.12117405] [0.69639107 0.46126139 0.74543085] [0.80360893 0.53873861 0.24543085] [0.30360893 0.96126139 0.75456915] [0.19639107 0.03873861 0.25456915]] cellpar = Cell([7.472058537803022, 9.247244276656994, 16.433241845845725]) forces = [[ 1.56936534e-04 -2.70813620e-05 4.24249265e-05] [-1.56936534e-04 2.70813620e-05 4.24249265e-05] [-1.56936534e-04 -2.70813620e-05 -4.24249265e-05] [ 1.56936534e-04 2.70813620e-05 -4.24249265e-05] [-1.06370851e-06 -1.33502532e-07 -1.80511372e-06] [ 1.06370851e-06 1.33502532e-07 -1.80511372e-06] [ 1.06370851e-06 -1.33502532e-07 1.80511372e-06] [-1.06370851e-06 1.33502532e-07 1.80511372e-06] [ 2.06904458e-06 1.72484324e-06 -9.33314831e-07] [-2.06904458e-06 -1.72484324e-06 -9.33314831e-07] [-2.06904458e-06 1.72484324e-06 9.33314831e-07] [ 2.06904458e-06 -1.72484324e-06 9.33314831e-07] [ 1.20628883e-05 3.90286388e-06 -1.42192742e-05] [-1.20628883e-05 -3.90286388e-06 -1.42192742e-05] [-1.20628883e-05 3.90286388e-06 1.42192742e-05] [ 1.20628883e-05 -3.90286388e-06 1.42192742e-05] [-2.25736678e-03 -1.45663052e-04 8.17131312e-06] [ 2.25736678e-03 1.45663052e-04 8.17131312e-06] [ 2.25736678e-03 -1.45663052e-04 -8.17131312e-06] [-2.25736678e-03 1.45663052e-04 -8.17131312e-06] [-3.70402839e-07 -5.18996389e-07 -4.29514747e-07] [ 3.70402839e-07 5.18996389e-07 -4.29514747e-07] [ 3.70402839e-07 -5.18996389e-07 4.29514747e-07] [-3.70402839e-07 5.18996389e-07 4.29514747e-07] [-1.85315668e-05 -7.95526915e-06 9.47600218e-06] [ 1.85315668e-05 7.95526915e-06 9.47600218e-06] [ 1.85315668e-05 -7.95526915e-06 -9.47600218e-06] [-1.85315668e-05 7.95526915e-06 -9.47600218e-06] [ 2.65045034e-05 -1.58836747e-05 3.48060690e-05] [-2.65045034e-05 1.58836747e-05 3.48060690e-05] [-2.65045034e-05 -1.58836747e-05 -3.48060690e-05] [ 2.65045034e-05 1.58836747e-05 -3.48060690e-05] [-2.96590487e-05 2.99483932e-05 6.07454372e-06] [ 2.96590487e-05 -2.99483932e-05 6.07454372e-06] [ 2.96590487e-05 2.99483932e-05 -6.07454372e-06] [-2.96590487e-05 -2.99483932e-05 -6.07454372e-06] [-6.50415135e-07 -4.89313050e-06 1.20010171e-07] [ 6.50415135e-07 4.89313050e-06 1.20010171e-07] [ 6.50415135e-07 -4.89313050e-06 -1.20010171e-07] [-6.50415135e-07 4.89313050e-06 -1.20010171e-07] [-7.09941494e-05 -2.37903824e-05 1.27576932e-04] [ 7.09941494e-05 2.37903824e-05 1.27576932e-04] [ 7.09941494e-05 -2.37903824e-05 -1.27576932e-04] [-7.09941494e-05 2.37903824e-05 -1.27576932e-04] [ 2.67203779e-04 5.46180716e-04 2.36555972e-05] [-2.67203779e-04 -5.46180716e-04 2.36555972e-05] [-2.67203779e-04 5.46180716e-04 -2.36555972e-05] [ 2.67203779e-04 -5.46180716e-04 -2.36555972e-05] [-1.47248140e-04 7.99648535e-04 1.61814465e-05] [ 1.47248140e-04 -7.99648535e-04 1.61814465e-05] [ 1.47248140e-04 7.99648535e-04 -1.61814465e-05] [-1.47248140e-04 -7.99648535e-04 -1.61814465e-05] [-3.17441219e-06 -1.58687779e-06 -1.43941123e-06] [ 3.17441219e-06 1.58687779e-06 -1.43941123e-06] [ 3.17441219e-06 -1.58687779e-06 1.43941123e-06] [-3.17441219e-06 1.58687779e-06 1.43941123e-06] [ 1.48847961e-06 2.34332849e-07 5.36854392e-07] [-1.48847961e-06 -2.34332849e-07 5.36854392e-07] [-1.48847961e-06 2.34332849e-07 -5.36854392e-07] [ 1.48847961e-06 -2.34332849e-07 -5.36854392e-07] [-1.50180000e-06 3.00462355e-06 -1.79546978e-06] [ 1.50180000e-06 -3.00462355e-06 -1.79546978e-06] [ 1.50180000e-06 3.00462355e-06 1.79546978e-06] [-1.50180000e-06 -3.00462355e-06 1.79546978e-06] [-1.16681390e-05 -3.91855402e-05 -1.64111619e-04] [ 1.16681390e-05 3.91855402e-05 -1.64111619e-04] [ 1.16681390e-05 -3.91855402e-05 1.64111619e-04] [-1.16681390e-05 3.91855402e-05 1.64111619e-04] [-6.28371347e-06 1.72158627e-04 -1.15038030e-05] [ 6.28371347e-06 -1.72158627e-04 -1.15038030e-05] [ 6.28371347e-06 1.72158627e-04 1.15038030e-05] [-6.28371347e-06 -1.72158627e-04 1.15038030e-05] [ 2.03087588e-03 -1.29820654e-03 -4.70242920e-06] [-2.03087588e-03 1.29820654e-03 -4.70242920e-06] [-2.03087588e-03 -1.29820654e-03 4.70242920e-06] [ 2.03087588e-03 1.29820654e-03 4.70242920e-06] [ 9.37154779e-06 -6.12399933e-06 -4.53678268e-05] [-9.37154779e-06 6.12399933e-06 -4.53678268e-05] [-9.37154779e-06 -6.12399933e-06 4.53678268e-05] [ 9.37154779e-06 6.12399933e-06 4.53678268e-05] [ 4.49780889e-05 1.43044261e-05 -1.60118406e-05] [-4.49780889e-05 -1.43044261e-05 -1.60118406e-05] [-4.49780889e-05 1.43044261e-05 1.60118406e-05] [ 4.49780889e-05 -1.43044261e-05 1.60118406e-05] [-4.41163718e-06 -5.75240775e-08 -6.68241263e-06] [ 4.41163718e-06 5.75240775e-08 -6.68241263e-06] [ 4.41163718e-06 -5.75240775e-08 6.68241263e-06] [-4.41163718e-06 5.75240775e-08 6.68241263e-06]] stress = [-2.59163430e-05 9.10749874e-06 -2.23230580e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8635462311193725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0