element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 10:02:32 -137.473254 0.963897 BFGS: 1 10:02:33 -137.639996 0.596930 BFGS: 2 10:02:35 -137.881329 0.393676 BFGS: 3 10:02:35 -137.956836 0.400088 BFGS: 4 10:02:35 -138.011056 0.466568 BFGS: 5 10:02:36 -138.059716 0.508779 BFGS: 6 10:02:36 -138.114870 0.504260 BFGS: 7 10:02:36 -138.179021 0.469536 BFGS: 8 10:02:37 -138.267209 0.391100 BFGS: 9 10:02:37 -138.325618 0.337780 BFGS: 10 10:02:38 -138.374409 0.308960 BFGS: 11 10:02:41 -138.422784 0.365050 BFGS: 12 10:02:42 -138.471861 0.395338 BFGS: 13 10:02:44 -138.520503 0.409736 BFGS: 14 10:02:44 -138.568263 0.413494 BFGS: 15 10:02:44 -138.617599 0.411524 BFGS: 16 10:02:45 -138.664034 0.405068 BFGS: 17 10:02:45 -138.709730 0.397027 BFGS: 18 10:02:46 -138.754278 0.389534 BFGS: 19 10:02:46 -138.798899 0.378910 BFGS: 20 10:02:46 -138.843188 0.366756 BFGS: 21 10:02:46 -138.885671 0.373043 BFGS: 22 10:02:47 -138.926815 0.385821 BFGS: 23 10:02:48 -138.968099 0.396775 BFGS: 24 10:02:50 -139.007898 0.405130 BFGS: 25 10:02:51 -139.047822 0.411742 BFGS: 26 10:02:53 -139.087545 0.416754 BFGS: 27 10:02:55 -139.128167 0.420808 BFGS: 28 10:02:57 -139.166908 0.423625 BFGS: 29 10:02:59 -139.207730 0.426137 BFGS: 30 10:03:01 -139.248791 0.427962 BFGS: 31 10:03:03 -139.289329 0.430043 BFGS: 32 10:03:05 -139.331821 0.432467 BFGS: 33 10:03:06 -139.376121 0.446834 BFGS: 34 10:03:08 -139.421713 0.482806 BFGS: 35 10:03:11 -139.466981 0.514373 BFGS: 36 10:03:13 -139.513531 0.543001 BFGS: 37 10:03:15 -139.560489 0.569368 BFGS: 38 10:03:18 -139.608111 0.594019 BFGS: 39 10:03:20 -139.658266 0.617028 BFGS: 40 10:03:23 -139.708248 0.640462 BFGS: 41 10:03:26 -139.759931 0.663359 BFGS: 42 10:03:28 -139.812962 0.685985 BFGS: 43 10:03:31 -139.865886 0.707932 BFGS: 44 10:03:33 -139.919947 0.729481 BFGS: 45 10:03:35 -139.978438 0.749906 BFGS: 46 10:03:37 -140.033517 0.768467 BFGS: 47 10:03:39 -140.088929 0.784155 BFGS: 48 10:03:42 -140.143676 0.795753 BFGS: 49 10:03:45 -140.194274 0.801406 BFGS: 50 10:03:47 -140.239388 0.798365 BFGS: 51 10:03:50 -140.280940 0.785306 BFGS: 52 10:03:53 -140.320133 0.761279 BFGS: 53 10:03:55 -140.356892 0.728716 BFGS: 54 10:03:58 -140.392649 0.689424 BFGS: 55 10:03:59 -140.428083 0.646247 BFGS: 56 10:04:01 -140.462794 0.601285 BFGS: 57 10:04:03 -140.497019 0.555908 BFGS: 58 10:04:05 -140.531296 0.509926 BFGS: 59 10:04:07 -140.564433 0.465363 BFGS: 60 10:04:09 -140.595380 0.421376 BFGS: 61 10:04:11 -140.626218 0.378280 BFGS: 62 10:04:13 -140.655044 0.338822 BFGS: 63 10:04:15 -140.680390 0.306173 BFGS: 64 10:04:18 -140.703689 0.273607 BFGS: 65 10:04:21 -140.724240 0.241508 BFGS: 66 10:04:23 -140.743287 0.210616 BFGS: 67 10:04:24 -140.759619 0.188258 BFGS: 68 10:04:25 -140.775481 0.180033 BFGS: 69 10:04:27 -140.790667 0.172558 BFGS: 70 10:04:29 -140.805234 0.193796 BFGS: 71 10:04:30 -140.819461 0.221717 BFGS: 72 10:04:33 -140.834181 0.247995 BFGS: 73 10:04:35 -140.850922 0.280836 BFGS: 74 10:04:37 -140.869098 0.303301 BFGS: 75 10:04:39 -140.889333 0.328253 BFGS: 76 10:04:41 -140.910177 0.345314 BFGS: 77 10:04:43 -140.931623 0.359817 BFGS: 78 10:04:45 -140.954862 0.366762 BFGS: 79 10:04:47 -140.979067 0.366547 BFGS: 80 10:04:50 -141.004496 0.357204 BFGS: 81 10:04:53 -141.032527 0.357753 BFGS: 82 10:04:55 -141.061666 0.398587 BFGS: 83 10:04:57 -141.097590 0.441909 BFGS: 84 10:04:59 -141.138595 0.456420 BFGS: 85 10:05:01 -141.178653 0.411541 BFGS: 86 10:05:04 -141.213548 0.296596 BFGS: 87 10:05:06 -141.250141 0.299303 BFGS: 88 10:05:07 -141.279983 0.310179 BFGS: 89 10:05:07 -141.320509 0.309103 BFGS: 90 10:05:08 -141.351962 0.354678 BFGS: 91 10:05:08 -141.379978 0.395662 BFGS: 92 10:05:09 -141.408069 0.416525 BFGS: 93 10:05:11 -141.432644 0.425417 BFGS: 94 10:05:11 -141.457033 0.425363 BFGS: 95 10:05:12 -141.480885 0.419649 BFGS: 96 10:05:13 -141.502374 0.409160 BFGS: 97 10:05:14 -141.521982 0.394998 BFGS: 98 10:05:16 -141.542813 0.377926 BFGS: 99 10:05:17 -141.559486 0.357920 BFGS: 100 10:05:18 -141.577107 0.334686 BFGS: 101 10:05:19 -141.591823 0.310489 BFGS: 102 10:05:21 -141.604913 0.283679 BFGS: 103 10:05:22 -141.617394 0.255712 BFGS: 104 10:05:23 -141.628621 0.226846 BFGS: 105 10:05:25 -141.640035 0.197633 BFGS: 106 10:05:26 -141.649843 0.168820 BFGS: 107 10:05:28 -141.661599 0.142059 BFGS: 108 10:05:30 -141.671665 0.163938 BFGS: 109 10:05:31 -141.682102 0.186160 BFGS: 110 10:05:33 -141.690781 0.205301 BFGS: 111 10:05:35 -141.701814 0.221619 BFGS: 112 10:05:37 -141.714810 0.232820 BFGS: 113 10:05:39 -141.727773 0.235289 BFGS: 114 10:05:41 -141.741043 0.229654 BFGS: 115 10:05:42 -141.759062 0.200812 BFGS: 116 10:05:43 -141.771984 0.177525 BFGS: 117 10:05:45 -141.782337 0.172450 BFGS: 118 10:05:46 -141.790789 0.141089 BFGS: 119 10:05:47 -141.797433 0.112580 BFGS: 120 10:05:48 -141.806198 0.110494 BFGS: 121 10:05:50 -141.821862 0.141634 BFGS: 122 10:05:51 -141.834141 0.172018 BFGS: 123 10:05:52 -141.844592 0.178228 BFGS: 124 10:05:54 -141.855242 0.169453 BFGS: 125 10:05:55 -141.864384 0.146108 BFGS: 126 10:05:57 -141.874412 0.114135 BFGS: 127 10:06:00 -141.880442 0.106047 BFGS: 128 10:06:02 -141.887397 0.100648 BFGS: 129 10:06:06 -141.892360 0.127869 BFGS: 130 10:06:07 -141.897528 0.130850 BFGS: 131 10:06:09 -141.903886 0.104921 BFGS: 132 10:06:12 -141.909474 0.110202 BFGS: 133 10:06:14 -141.919130 0.105731 BFGS: 134 10:06:17 -141.925989 0.098808 BFGS: 135 10:06:19 -141.932180 0.103834 BFGS: 136 10:06:21 -141.936431 0.091014 BFGS: 137 10:06:23 -141.940683 0.071851 BFGS: 138 10:06:24 -141.943388 0.065754 BFGS: 139 10:06:26 -141.946012 0.069776 BFGS: 140 10:06:27 -141.947989 0.074719 BFGS: 141 10:06:29 -141.949657 0.078531 BFGS: 142 10:06:31 -141.951518 0.085163 BFGS: 143 10:06:32 -141.954077 0.113113 BFGS: 144 10:06:34 -141.956823 0.122242 BFGS: 145 10:06:36 -141.961572 0.114283 BFGS: 146 10:06:37 -141.967917 0.124349 BFGS: 147 10:06:39 -141.971441 0.123749 BFGS: 148 10:06:40 -141.976850 0.135806 BFGS: 149 10:06:41 -141.983078 0.155526 BFGS: 150 10:06:43 -141.990058 0.161543 BFGS: 151 10:06:44 -141.995015 0.155498 BFGS: 152 10:06:46 -142.003721 0.136692 BFGS: 153 10:06:47 -142.006744 0.109448 BFGS: 154 10:06:49 -142.009253 0.089738 BFGS: 155 10:06:51 -142.011077 0.089586 BFGS: 156 10:06:52 -142.013306 0.080853 BFGS: 157 10:06:54 -142.016702 0.095383 BFGS: 158 10:06:55 -142.020528 0.152607 BFGS: 159 10:06:57 -142.022924 0.126249 BFGS: 160 10:06:59 -142.026919 0.069575 BFGS: 161 10:07:01 -142.029266 0.073118 BFGS: 162 10:07:02 -142.030559 0.057357 BFGS: 163 10:07:04 -142.032251 0.052789 BFGS: 164 10:07:06 -142.033204 0.076262 BFGS: 165 10:07:07 -142.034091 0.071083 BFGS: 166 10:07:07 -142.034640 0.054721 BFGS: 167 10:07:07 -142.036467 0.058274 BFGS: 168 10:07:08 -142.038000 0.057968 BFGS: 169 10:07:10 -142.039163 0.076815 BFGS: 170 10:07:12 -142.041350 0.081689 BFGS: 171 10:07:14 -142.043166 0.082755 BFGS: 172 10:07:16 -142.045633 0.083218 BFGS: 173 10:07:17 -142.048182 0.087135 BFGS: 174 10:07:18 -142.051061 0.085502 BFGS: 175 10:07:20 -142.054005 0.074643 BFGS: 176 10:07:21 -142.055097 0.058298 BFGS: 177 10:07:23 -142.055940 0.052324 BFGS: 178 10:07:24 -142.057266 0.067827 BFGS: 179 10:07:26 -142.058652 0.106049 BFGS: 180 10:07:27 -142.061047 0.110804 BFGS: 181 10:07:27 -142.063519 0.111126 BFGS: 182 10:07:28 -142.067390 0.109012 BFGS: 183 10:07:29 -142.068312 0.105552 BFGS: 184 10:07:30 -142.070666 0.100715 BFGS: 185 10:07:31 -142.073825 0.093999 BFGS: 186 10:07:31 -142.075909 0.085928 BFGS: 187 10:07:32 -142.078989 0.076779 BFGS: 188 10:07:33 -142.081281 0.066154 BFGS: 189 10:07:34 -142.084066 0.054247 BFGS: 190 10:07:35 -142.085790 0.042300 BFGS: 191 10:07:36 -142.087387 0.047424 BFGS: 192 10:07:37 -142.090964 0.051435 BFGS: 193 10:07:37 -142.091680 0.053022 BFGS: 194 10:07:37 -142.093663 0.054716 BFGS: 195 10:07:38 -142.094769 0.050268 BFGS: 196 10:07:38 -142.096726 0.077684 BFGS: 197 10:07:38 -142.098639 0.050909 BFGS: 198 10:07:38 -142.099127 0.056063 BFGS: 199 10:07:38 -142.100518 0.055150 BFGS: 200 10:07:38 -142.103179 0.052208 BFGS: 201 10:07:39 -142.103949 0.048811 BFGS: 202 10:07:39 -142.107054 0.045758 BFGS: 203 10:07:39 -142.108805 0.042631 BFGS: 204 10:07:39 -142.110722 0.038372 BFGS: 205 10:07:39 -142.110658 0.034318 BFGS: 206 10:07:39 -142.112698 0.030214 BFGS: 207 10:07:39 -142.113650 0.025840 BFGS: 208 10:07:39 -142.115290 0.022926 BFGS: 209 10:07:40 -142.115633 0.020778 BFGS: 210 10:07:40 -142.115771 0.020395 BFGS: 211 10:07:41 -142.116629 0.020985 BFGS: 212 10:07:42 -142.116852 0.030479 BFGS: 213 10:07:44 -142.117110 0.035646 BFGS: 214 10:07:45 -142.117561 0.036381 BFGS: 215 10:07:47 -142.118163 0.035765 BFGS: 216 10:07:49 -142.119037 0.024741 BFGS: 217 10:07:51 -142.119721 0.021418 BFGS: 218 10:07:53 -142.119305 0.018964 BFGS: 219 10:07:54 -142.120037 0.017685 BFGS: 220 10:07:56 -142.120289 0.017461 BFGS: 221 10:07:58 -142.120376 0.017537 BFGS: 222 10:08:00 -142.120457 0.017967 BFGS: 223 10:08:02 -142.119957 0.023258 BFGS: 224 10:08:04 -142.120069 0.018821 BFGS: 225 10:08:06 -142.120393 0.022090 BFGS: 226 10:08:08 -142.120751 0.032392 BFGS: 227 10:08:10 -142.121724 0.045222 BFGS: 228 10:08:11 -142.123264 0.041723 BFGS: 229 10:08:11 -142.123763 0.022124 BFGS: 230 10:08:11 -142.123951 0.018219 BFGS: 231 10:08:11 -142.124098 0.021721 BFGS: 232 10:08:12 -142.122866 0.035427 BFGS: 233 10:08:12 -142.123337 0.054892 BFGS: 234 10:08:12 -142.123911 0.066063 BFGS: 235 10:08:12 -142.123324 0.060204 BFGS: 236 10:08:12 -142.123972 0.031170 BFGS: 237 10:08:13 -142.125010 0.016957 BFGS: 238 10:08:13 -142.125086 0.016342 BFGS: 239 10:08:13 -142.125149 0.018400 BFGS: 240 10:08:13 -142.125316 0.025252 BFGS: 241 10:08:14 -142.125592 0.034087 BFGS: 242 10:08:14 -142.126607 0.043637 BFGS: 243 10:08:14 -142.124597 0.045112 BFGS: 244 10:08:15 -142.125186 0.040092 BFGS: 245 10:08:15 -142.126055 0.026052 BFGS: 246 10:08:15 -142.125709 0.014629 BFGS: 247 10:08:15 -142.125753 0.008619 BFGS: 248 10:08:16 -142.125774 0.005624 BFGS: 249 10:08:16 -142.125788 0.006517 BFGS: 250 10:08:16 -142.126172 0.009329 BFGS: 251 10:08:17 -142.126241 0.014737 BFGS: 252 10:08:17 -142.126360 0.018919 BFGS: 253 10:08:17 -142.126848 0.017332 BFGS: 254 10:08:17 -142.126992 0.010260 BFGS: 255 10:08:18 -142.126697 0.004683 BFGS: 256 10:08:19 -142.126709 0.001696 BFGS: 257 10:08:20 -142.126711 0.003420 BFGS: 258 10:08:21 -142.126715 0.001213 BFGS: 259 10:08:22 -142.126713 0.000784 BFGS: 260 10:08:23 -142.126713 0.000598 BFGS: 261 10:08:23 -142.126712 0.003876 BFGS: 262 10:08:23 -142.126714 0.000525 BFGS: 263 10:08:24 -142.126714 0.000515 BFGS: 264 10:08:24 -142.126705 0.004033 BFGS: 265 10:08:24 -142.126713 0.003511 BFGS: 266 10:08:24 -142.126348 0.004989 BFGS: 267 10:08:25 -142.126385 0.002323 BFGS: 268 10:08:25 -142.126389 0.004045 BFGS: 269 10:08:25 -142.126392 0.001422 BFGS: 270 10:08:25 -142.126395 0.001017 BFGS: 271 10:08:26 -142.126388 0.004001 BFGS: 272 10:08:26 -142.126396 0.000810 BFGS: 273 10:08:26 -142.126396 0.000676 BFGS: 274 10:08:26 -142.126388 0.003938 BFGS: 275 10:08:26 -142.126397 0.000577 BFGS: 276 10:08:26 -142.126397 0.000503 BFGS: 277 10:08:26 -142.126387 0.003919 BFGS: 278 10:08:26 -142.126397 0.000445 BFGS: 279 10:08:26 -142.126397 0.003554 BFGS: 280 10:08:26 -142.126397 0.000441 BFGS: 281 10:08:27 -142.126397 0.000436 BFGS: 282 10:08:27 -142.126387 0.003922 BFGS: 283 10:08:27 -142.126396 0.003561 BFGS: 284 10:08:27 -142.126348 0.004373 BFGS: 285 10:08:27 -142.126385 0.002141 BFGS: 286 10:08:27 -142.126387 0.003887 BFGS: 287 10:08:27 -142.126392 0.001384 BFGS: 288 10:08:27 -142.126395 0.001030 BFGS: 289 10:08:27 -142.126387 0.003922 BFGS: 290 10:08:27 -142.126396 0.000818 BFGS: 291 10:08:27 -142.126396 0.000678 BFGS: 292 10:08:28 -142.126387 0.003920 BFGS: 293 10:08:28 -142.126396 0.000578 BFGS: 294 10:08:28 -142.126397 0.000503 BFGS: 295 10:08:28 -142.126388 0.003925 BFGS: 296 10:08:28 -142.126397 0.000446 BFGS: 297 10:08:28 -142.126397 0.003553 BFGS: 298 10:08:28 -142.126397 0.000441 BFGS: 299 10:08:28 -142.126397 0.000436 BFGS: 300 10:08:28 -142.126388 0.003928 BFGS: 301 10:08:29 -142.126396 0.003561 BFGS: 302 10:08:29 -142.126346 0.004325 BFGS: 303 10:08:29 -142.126385 0.002146 BFGS: 304 10:08:29 -142.126388 0.003904 BFGS: 305 10:08:29 -142.126392 0.001387 BFGS: 306 10:08:29 -142.126395 0.001026 BFGS: 307 10:08:29 -142.126388 0.003923 BFGS: 308 10:08:29 -142.126396 0.000814 BFGS: 309 10:08:30 -142.126396 0.000674 BFGS: 310 10:08:30 -142.126388 0.003922 BFGS: 311 10:08:30 -142.126397 0.000575 BFGS: 312 10:08:30 -142.126397 0.000502 BFGS: 313 10:08:30 -142.126387 0.003922 BFGS: 314 10:08:30 -142.126397 0.000445 BFGS: 315 10:08:30 -142.126397 0.003553 BFGS: 316 10:08:30 -142.126397 0.000441 BFGS: 317 10:08:31 -142.126397 0.000436 BFGS: 318 10:08:31 -142.126387 0.003921 BFGS: 319 10:08:31 -142.126396 0.003561 BFGS: 320 10:08:31 -142.126346 0.004343 BFGS: 321 10:08:31 -142.126385 0.002135 BFGS: 322 10:08:31 -142.126387 0.003893 BFGS: 323 10:08:31 -142.126392 0.001385 BFGS: 324 10:08:31 -142.126395 0.001027 BFGS: 325 10:08:32 -142.126387 0.003917 BFGS: 326 10:08:32 -142.126396 0.000814 BFGS: 327 10:08:32 -142.126396 0.000675 BFGS: 328 10:08:32 -142.126387 0.003922 BFGS: 329 10:08:32 -142.126396 0.000576 BFGS: 330 10:08:32 -142.126397 0.000502 BFGS: 331 10:08:32 -142.126388 0.003923 BFGS: 332 10:08:32 -142.126397 0.000445 BFGS: 333 10:08:33 -142.126397 0.003554 BFGS: 334 10:08:33 -142.126397 0.000440 BFGS: 335 10:08:33 -142.126397 0.000436 BFGS: 336 10:08:33 -142.126388 0.003924 BFGS: 337 10:08:33 -142.126396 0.003561 BFGS: 338 10:08:33 -142.126346 0.004337 BFGS: 339 10:08:33 -142.126385 0.002139 BFGS: 340 10:08:33 -142.126388 0.003897 BFGS: 341 10:08:34 -142.126392 0.001386 BFGS: 342 10:08:34 -142.126395 0.001026 BFGS: 343 10:08:34 -142.126388 0.003919 BFGS: 344 10:08:34 -142.126396 0.000814 BFGS: 345 10:08:34 -142.126396 0.000674 BFGS: 346 10:08:34 -142.126388 0.003922 BFGS: 347 10:08:34 -142.126397 0.000576 BFGS: 348 10:08:35 -142.126397 0.000502 BFGS: 349 10:08:35 -142.126388 0.003923 BFGS: 350 10:08:35 -142.126397 0.000445 BFGS: 351 10:08:36 -142.126397 0.003554 BFGS: 352 10:08:36 -142.126397 0.000440 BFGS: 353 10:08:36 -142.126397 0.000436 BFGS: 354 10:08:37 -142.126387 0.003923 BFGS: 355 10:08:37 -142.126396 0.003561 BFGS: 356 10:08:37 -142.126346 0.004339 BFGS: 357 10:08:37 -142.126385 0.002138 BFGS: 358 10:08:38 -142.126387 0.003896 BFGS: 359 10:08:38 -142.126392 0.001386 BFGS: 360 10:08:39 -142.126395 0.001027 BFGS: 361 10:08:39 -142.126387 0.003919 BFGS: 362 10:08:39 -142.126396 0.000814 BFGS: 363 10:08:41 -142.126396 0.000675 BFGS: 364 10:08:42 -142.126388 0.003922 BFGS: 365 10:08:44 -142.126396 0.000576 BFGS: 366 10:08:46 -142.126397 0.000502 BFGS: 367 10:08:46 -142.126388 0.003923 BFGS: 368 10:08:48 -142.126397 0.000445 BFGS: 369 10:08:49 -142.126397 0.003554 BFGS: 370 10:08:50 -142.126397 0.000440 BFGS: 371 10:08:52 -142.126397 0.000436 BFGS: 372 10:08:53 -142.126387 0.003923 BFGS: 373 10:08:55 -142.126396 0.003561 BFGS: 374 10:08:56 -142.126346 0.004338 BFGS: 375 10:08:58 -142.126385 0.002138 BFGS: 376 10:08:59 -142.126387 0.003896 BFGS: 377 10:08:59 -142.126392 0.001386 BFGS: 378 10:08:59 -142.126395 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-142.126388 0.003923 BFGS: 8815 10:50:46 -142.126396 0.003561 BFGS: 8816 10:50:47 -142.126346 0.004318 BFGS: 8817 10:50:47 -142.126385 0.002145 BFGS: 8818 10:50:47 -142.126388 0.003908 BFGS: 8819 10:50:47 -142.126392 0.001386 BFGS: 8820 10:50:47 -142.126395 0.001027 BFGS: 8821 10:50:47 -142.126387 0.003919 BFGS: 8822 10:50:47 -142.126396 0.000814 BFGS: 8823 10:50:47 -142.126396 0.000675 BFGS: 8824 10:50:47 -142.126388 0.003922 BFGS: 8825 10:50:47 -142.126396 0.000576 BFGS: 8826 10:50:47 -142.126397 0.000502 BFGS: 8827 10:50:48 -142.126388 0.003923 BFGS: 8828 10:50:48 -142.126397 0.000445 BFGS: 8829 10:50:48 -142.126397 0.003553 BFGS: 8830 10:50:48 -142.126397 0.000440 BFGS: 8831 10:50:48 -142.126397 0.000436 BFGS: 8832 10:50:48 -142.126388 0.003925 BFGS: 8833 10:50:48 -142.126396 0.003561 BFGS: 8834 10:50:48 -142.126346 0.004316 BFGS: 8835 10:50:48 -142.126385 0.002145 BFGS: 8836 10:50:48 -142.126388 0.003910 BFGS: 8837 10:50:48 -142.126392 0.001386 BFGS: 8838 10:50:49 -142.126395 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8863 10:50:51 -142.126388 0.003923 BFGS: 8864 10:50:51 -142.126397 0.000445 BFGS: 8865 10:50:51 -142.126397 0.003553 BFGS: 8866 10:50:51 -142.126397 0.000440 BFGS: 8867 10:50:51 -142.126397 0.000436 BFGS: 8868 10:50:51 -142.126388 0.003923 BFGS: 8869 10:50:51 -142.126396 0.003561 BFGS: 8870 10:50:51 -142.126346 0.004318 BFGS: 8871 10:50:52 -142.126385 0.002145 BFGS: 8872 10:50:52 -142.126388 0.003908 BFGS: 8873 10:50:52 -142.126392 0.001386 BFGS: 8874 10:50:52 -142.126395 0.001027 BFGS: 8875 10:50:52 -142.126387 0.003919 BFGS: 8876 10:50:52 -142.126396 0.000814 BFGS: 8877 10:50:52 -142.126396 0.000675 BFGS: 8878 10:50:52 -142.126388 0.003922 BFGS: 8879 10:50:52 -142.126396 0.000576 BFGS: 8880 10:50:52 -142.126397 0.000502 BFGS: 8881 10:50:52 -142.126388 0.003923 BFGS: 8882 10:50:53 -142.126397 0.000445 BFGS: 8883 10:50:53 -142.126397 0.003553 BFGS: 8884 10:50:53 -142.126397 0.000440 BFGS: 8885 10:50:53 -142.126397 0.000436 BFGS: 8886 10:50:53 -142.126388 0.003934 BFGS: 8887 10:50:53 -142.126396 0.003561 BFGS: 8888 10:50:53 -142.126346 0.004326 BFGS: 8889 10:50:53 -142.126385 0.002145 BFGS: 8890 10:50:53 -142.126388 0.003908 BFGS: 8891 10:50:53 -142.126392 0.001386 BFGS: 8892 10:50:53 -142.126395 0.001027 BFGS: 8893 10:50:53 -142.126387 0.003919 BFGS: 8894 10:50:54 -142.126396 0.000814 BFGS: 8895 10:50:54 -142.126396 0.000675 BFGS: 8896 10:50:54 -142.126388 0.003922 BFGS: 8897 10:50:54 -142.126396 0.000576 BFGS: 8898 10:50:54 -142.126397 0.000502 BFGS: 8899 10:50:54 -142.126388 0.003923 BFGS: 8900 10:50:54 -142.126397 0.000445 BFGS: 8901 10:50:54 -142.126397 0.003553 BFGS: 8902 10:50:54 -142.126397 0.000440 BFGS: 8903 10:50:54 -142.126397 0.000436 BFGS: 8904 10:50:54 -142.126388 0.003923 BFGS: 8905 10:50:55 -142.126396 0.003561 BFGS: 8906 10:50:55 -142.126346 0.004318 BFGS: 8907 10:50:55 -142.126385 0.002145 BFGS: 8908 10:50:55 -142.126388 0.003908 BFGS: 8909 10:50:55 -142.126392 0.001386 BFGS: 8910 10:50:55 -142.126395 0.001027 BFGS: 8911 10:50:55 -142.126387 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8936 10:50:57 -142.126397 0.000445 BFGS: 8937 10:50:58 -142.126397 0.003554 BFGS: 8938 10:50:58 -142.126397 0.000440 BFGS: 8939 10:50:58 -142.126397 0.000436 BFGS: 8940 10:50:58 -142.126388 0.003923 BFGS: 8941 10:50:58 -142.126396 0.003561 BFGS: 8942 10:50:58 -142.126346 0.004318 BFGS: 8943 10:50:58 -142.126385 0.002145 BFGS: 8944 10:50:58 -142.126388 0.003908 BFGS: 8945 10:50:58 -142.126392 0.001386 BFGS: 8946 10:50:58 -142.126395 0.001027 BFGS: 8947 10:50:58 -142.126387 0.003919 BFGS: 8948 10:50:59 -142.126396 0.000814 BFGS: 8949 10:50:59 -142.126396 0.000675 BFGS: 8950 10:50:59 -142.126388 0.003922 BFGS: 8951 10:50:59 -142.126396 0.000576 BFGS: 8952 10:50:59 -142.126397 0.000502 BFGS: 8953 10:50:59 -142.126387 0.003923 BFGS: 8954 10:50:59 -142.126397 0.000445 BFGS: 8955 10:50:59 -142.126397 0.003553 BFGS: 8956 10:50:59 -142.126397 0.000440 BFGS: 8957 10:50:59 -142.126397 0.000436 BFGS: 8958 10:50:59 -142.126388 0.003923 BFGS: 8959 10:51:00 -142.126396 0.003561 BFGS: 8960 10:51:00 -142.126346 0.004318 BFGS: 8961 10:51:00 -142.126385 0.002145 BFGS: 8962 10:51:00 -142.126388 0.003908 BFGS: 8963 10:51:00 -142.126392 0.001386 BFGS: 8964 10:51:00 -142.126395 0.001027 BFGS: 8965 10:51:00 -142.126387 0.003919 BFGS: 8966 10:51:00 -142.126396 0.000814 BFGS: 8967 10:51:00 -142.126396 0.000675 BFGS: 8968 10:51:00 -142.126388 0.003922 BFGS: 8969 10:51:00 -142.126396 0.000576 BFGS: 8970 10:51:01 -142.126397 0.000502 BFGS: 8971 10:51:01 -142.126388 0.003923 BFGS: 8972 10:51:01 -142.126397 0.000445 BFGS: 8973 10:51:01 -142.126397 0.003553 BFGS: 8974 10:51:01 -142.126397 0.000440 BFGS: 8975 10:51:01 -142.126397 0.000436 BFGS: 8976 10:51:01 -142.126388 0.003923 BFGS: 8977 10:51:01 -142.126396 0.003561 BFGS: 8978 10:51:01 -142.126346 0.004318 BFGS: 8979 10:51:01 -142.126385 0.002145 BFGS: 8980 10:51:01 -142.126388 0.003908 BFGS: 8981 10:51:02 -142.126392 0.001386 BFGS: 8982 10:51:02 -142.126395 0.001027 BFGS: 8983 10:51:02 -142.126387 0.003919 BFGS: 8984 10:51:02 -142.126396 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9009 10:51:04 -142.126397 0.003553 BFGS: 9010 10:51:04 -142.126397 0.000440 BFGS: 9011 10:51:04 -142.126397 0.000436 BFGS: 9012 10:51:04 -142.126388 0.003923 BFGS: 9013 10:51:04 -142.126396 0.003561 BFGS: 9014 10:51:05 -142.126346 0.004319 BFGS: 9015 10:51:05 -142.126385 0.002145 BFGS: 9016 10:51:05 -142.126388 0.003909 BFGS: 9017 10:51:05 -142.126392 0.001386 BFGS: 9018 10:51:05 -142.126395 0.001027 BFGS: 9019 10:51:05 -142.126387 0.003919 BFGS: 9020 10:51:05 -142.126396 0.000814 BFGS: 9021 10:51:05 -142.126396 0.000675 BFGS: 9022 10:51:05 -142.126388 0.003922 BFGS: 9023 10:51:05 -142.126396 0.000576 BFGS: 9024 10:51:06 -142.126397 0.000502 BFGS: 9025 10:51:06 -142.126388 0.003923 BFGS: 9026 10:51:06 -142.126397 0.000445 BFGS: 9027 10:51:06 -142.126397 0.003553 BFGS: 9028 10:51:06 -142.126397 0.000440 BFGS: 9029 10:51:06 -142.126397 0.000436 BFGS: 9030 10:51:06 -142.126388 0.003923 BFGS: 9031 10:51:06 -142.126396 0.003561 BFGS: 9032 10:51:06 -142.126346 0.004320 BFGS: 9033 10:51:06 -142.126385 0.002145 BFGS: 9034 10:51:06 -142.126388 0.003909 BFGS: 9035 10:51:07 -142.126392 0.001386 BFGS: 9036 10:51:07 -142.126395 0.001027 BFGS: 9037 10:51:07 -142.126387 0.003919 BFGS: 9038 10:51:07 -142.126396 0.000814 BFGS: 9039 10:51:07 -142.126396 0.000675 BFGS: 9040 10:51:07 -142.126388 0.003922 BFGS: 9041 10:51:07 -142.126397 0.000576 BFGS: 9042 10:51:07 -142.126397 0.000502 BFGS: 9043 10:51:07 -142.126388 0.003923 BFGS: 9044 10:51:07 -142.126397 0.000445 BFGS: 9045 10:51:07 -142.126397 0.003554 BFGS: 9046 10:51:08 -142.126397 0.000440 BFGS: 9047 10:51:08 -142.126397 0.000436 BFGS: 9048 10:51:08 -142.126388 0.003923 BFGS: 9049 10:51:08 -142.126396 0.003561 BFGS: 9050 10:51:08 -142.126346 0.004318 BFGS: 9051 10:51:08 -142.126385 0.002145 BFGS: 9052 10:51:08 -142.126388 0.003909 BFGS: 9053 10:51:08 -142.126392 0.001386 BFGS: 9054 10:51:08 -142.126395 0.001027 BFGS: 9055 10:51:08 -142.126387 0.003919 BFGS: 9056 10:51:08 -142.126396 0.000814 BFGS: 9057 10:51:09 -142.126396 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9082 10:51:11 -142.126397 0.000440 BFGS: 9083 10:51:11 -142.126397 0.000436 BFGS: 9084 10:51:11 -142.126388 0.003923 BFGS: 9085 10:51:11 -142.126396 0.003561 BFGS: 9086 10:51:11 -142.126346 0.004317 BFGS: 9087 10:51:11 -142.126385 0.002145 BFGS: 9088 10:51:11 -142.126388 0.003909 BFGS: 9089 10:51:11 -142.126392 0.001386 BFGS: 9090 10:51:12 -142.126395 0.001027 BFGS: 9091 10:51:12 -142.126387 0.003919 BFGS: 9092 10:51:12 -142.126396 0.000814 BFGS: 9093 10:51:12 -142.126396 0.000675 BFGS: 9094 10:51:12 -142.126388 0.003922 BFGS: 9095 10:51:12 -142.126396 0.000576 BFGS: 9096 10:51:12 -142.126397 0.000502 BFGS: 9097 10:51:12 -142.126388 0.003923 BFGS: 9098 10:51:12 -142.126397 0.000445 BFGS: 9099 10:51:12 -142.126397 0.003553 BFGS: 9100 10:51:12 -142.126397 0.000440 BFGS: 9101 10:51:13 -142.126397 0.000436 BFGS: 9102 10:51:13 -142.126387 0.003925 BFGS: 9103 10:51:13 -142.126396 0.003561 BFGS: 9104 10:51:13 -142.126346 0.004319 BFGS: 9105 10:51:13 -142.126385 0.002145 BFGS: 9106 10:51:13 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9228 10:51:24 -142.126388 0.003923 BFGS: 9229 10:51:24 -142.126396 0.003561 BFGS: 9230 10:51:24 -142.126346 0.004317 BFGS: 9231 10:51:24 -142.126385 0.002145 BFGS: 9232 10:51:24 -142.126388 0.003909 BFGS: 9233 10:51:24 -142.126392 0.001386 BFGS: 9234 10:51:25 -142.126395 0.001027 BFGS: 9235 10:51:25 -142.126387 0.003919 BFGS: 9236 10:51:25 -142.126396 0.000814 BFGS: 9237 10:51:25 -142.126396 0.000675 BFGS: 9238 10:51:25 -142.126388 0.003922 BFGS: 9239 10:51:25 -142.126396 0.000576 BFGS: 9240 10:51:25 -142.126397 0.000502 BFGS: 9241 10:51:25 -142.126388 0.003923 BFGS: 9242 10:51:25 -142.126397 0.000445 BFGS: 9243 10:51:25 -142.126397 0.003553 BFGS: 9244 10:51:25 -142.126397 0.000440 BFGS: 9245 10:51:26 -142.126397 0.000436 BFGS: 9246 10:51:26 -142.126388 0.003923 BFGS: 9247 10:51:26 -142.126396 0.003561 BFGS: 9248 10:51:26 -142.126346 0.004317 BFGS: 9249 10:51:26 -142.126385 0.002145 BFGS: 9250 10:51:26 -142.126388 0.003909 BFGS: 9251 10:51:26 -142.126392 0.001386 BFGS: 9252 10:51:26 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9301 10:51:31 -142.126396 0.003561 BFGS: 9302 10:51:31 -142.126346 0.004317 BFGS: 9303 10:51:31 -142.126385 0.002145 BFGS: 9304 10:51:31 -142.126388 0.003909 BFGS: 9305 10:51:31 -142.126392 0.001386 BFGS: 9306 10:51:31 -142.126395 0.001027 BFGS: 9307 10:51:31 -142.126387 0.003919 BFGS: 9308 10:51:31 -142.126396 0.000814 BFGS: 9309 10:51:31 -142.126396 0.000675 BFGS: 9310 10:51:31 -142.126388 0.003922 BFGS: 9311 10:51:32 -142.126396 0.000576 BFGS: 9312 10:51:32 -142.126397 0.000502 BFGS: 9313 10:51:32 -142.126388 0.003923 BFGS: 9314 10:51:32 -142.126397 0.000445 BFGS: 9315 10:51:32 -142.126397 0.003553 BFGS: 9316 10:51:32 -142.126397 0.000440 BFGS: 9317 10:51:32 -142.126397 0.000436 BFGS: 9318 10:51:32 -142.126388 0.003923 BFGS: 9319 10:51:32 -142.126396 0.003561 BFGS: 9320 10:51:32 -142.126346 0.004317 BFGS: 9321 10:51:32 -142.126385 0.002145 BFGS: 9322 10:51:33 -142.126388 0.003909 BFGS: 9323 10:51:33 -142.126392 0.001386 BFGS: 9324 10:51:33 -142.126395 0.001027 BFGS: 9325 10:51:33 -142.126387 0.003919 BFGS: 9326 10:51:33 -142.126396 0.000814 BFGS: 9327 10:51:33 -142.126396 0.000675 BFGS: 9328 10:51:33 -142.126388 0.003922 BFGS: 9329 10:51:33 -142.126396 0.000576 BFGS: 9330 10:51:33 -142.126397 0.000502 BFGS: 9331 10:51:33 -142.126388 0.003923 BFGS: 9332 10:51:33 -142.126397 0.000445 BFGS: 9333 10:51:34 -142.126397 0.003553 BFGS: 9334 10:51:34 -142.126397 0.000440 BFGS: 9335 10:51:34 -142.126397 0.000436 BFGS: 9336 10:51:34 -142.126388 0.003923 BFGS: 9337 10:51:34 -142.126396 0.003561 BFGS: 9338 10:51:34 -142.126346 0.004317 BFGS: 9339 10:51:34 -142.126385 0.002145 BFGS: 9340 10:51:34 -142.126388 0.003909 BFGS: 9341 10:51:34 -142.126392 0.001386 BFGS: 9342 10:51:34 -142.126395 0.001027 BFGS: 9343 10:51:34 -142.126387 0.003919 BFGS: 9344 10:51:35 -142.126396 0.000814 BFGS: 9345 10:51:35 -142.126396 0.000675 BFGS: 9346 10:51:35 -142.126388 0.003922 BFGS: 9347 10:51:35 -142.126396 0.000576 BFGS: 9348 10:51:35 -142.126397 0.000502 BFGS: 9349 10:51:35 -142.126388 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9374 10:51:37 -142.126346 0.004317 BFGS: 9375 10:51:37 -142.126385 0.002145 BFGS: 9376 10:51:37 -142.126388 0.003909 BFGS: 9377 10:51:38 -142.126392 0.001386 BFGS: 9378 10:51:38 -142.126395 0.001027 BFGS: 9379 10:51:38 -142.126387 0.003919 BFGS: 9380 10:51:38 -142.126396 0.000814 BFGS: 9381 10:51:38 -142.126396 0.000675 BFGS: 9382 10:51:38 -142.126388 0.003922 BFGS: 9383 10:51:38 -142.126396 0.000576 BFGS: 9384 10:51:38 -142.126397 0.000502 BFGS: 9385 10:51:38 -142.126388 0.003923 BFGS: 9386 10:51:38 -142.126397 0.000445 BFGS: 9387 10:51:38 -142.126397 0.003553 BFGS: 9388 10:51:39 -142.126397 0.000440 BFGS: 9389 10:51:39 -142.126397 0.000436 BFGS: 9390 10:51:39 -142.126388 0.003923 BFGS: 9391 10:51:39 -142.126396 0.003561 BFGS: 9392 10:51:39 -142.126346 0.004317 BFGS: 9393 10:51:39 -142.126385 0.002145 BFGS: 9394 10:51:39 -142.126388 0.003909 BFGS: 9395 10:51:39 -142.126392 0.001386 BFGS: 9396 10:51:39 -142.126395 0.001027 BFGS: 9397 10:51:39 -142.126387 0.003919 BFGS: 9398 10:51:39 -142.126396 0.000814 BFGS: 9399 10:51:40 -142.126396 0.000675 BFGS: 9400 10:51:40 -142.126387 0.003922 BFGS: 9401 10:51:40 -142.126396 0.000576 BFGS: 9402 10:51:40 -142.126397 0.000502 BFGS: 9403 10:51:40 -142.126388 0.003923 BFGS: 9404 10:51:40 -142.126397 0.000445 BFGS: 9405 10:51:40 -142.126397 0.003553 BFGS: 9406 10:51:40 -142.126397 0.000440 BFGS: 9407 10:51:40 -142.126397 0.000436 BFGS: 9408 10:51:40 -142.126388 0.003923 BFGS: 9409 10:51:40 -142.126396 0.003561 BFGS: 9410 10:51:41 -142.126346 0.004318 BFGS: 9411 10:51:41 -142.126385 0.002145 BFGS: 9412 10:51:41 -142.126388 0.003909 BFGS: 9413 10:51:41 -142.126392 0.001386 BFGS: 9414 10:51:41 -142.126395 0.001027 BFGS: 9415 10:51:41 -142.126387 0.003919 BFGS: 9416 10:51:41 -142.126396 0.000814 BFGS: 9417 10:51:41 -142.126396 0.000675 BFGS: 9418 10:51:41 -142.126388 0.003922 BFGS: 9419 10:51:41 -142.126396 0.000576 BFGS: 9420 10:51:42 -142.126397 0.000502 BFGS: 9421 10:51:42 -142.126388 0.003923 BFGS: 9422 10:51:42 -142.126397 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9447 10:51:44 -142.126385 0.002145 BFGS: 9448 10:51:44 -142.126388 0.003909 BFGS: 9449 10:51:44 -142.126392 0.001386 BFGS: 9450 10:51:44 -142.126395 0.001027 BFGS: 9451 10:51:44 -142.126387 0.003919 BFGS: 9452 10:51:45 -142.126396 0.000814 BFGS: 9453 10:51:45 -142.126396 0.000675 BFGS: 9454 10:51:45 -142.126388 0.003922 BFGS: 9455 10:51:45 -142.126396 0.000576 BFGS: 9456 10:51:45 -142.126397 0.000502 BFGS: 9457 10:51:45 -142.126388 0.003923 BFGS: 9458 10:51:45 -142.126397 0.000445 BFGS: 9459 10:51:45 -142.126397 0.003553 BFGS: 9460 10:51:45 -142.126397 0.000440 BFGS: 9461 10:51:45 -142.126397 0.000436 BFGS: 9462 10:51:45 -142.126388 0.003923 BFGS: 9463 10:51:46 -142.126396 0.003561 BFGS: 9464 10:51:46 -142.126346 0.004317 BFGS: 9465 10:51:46 -142.126385 0.002145 BFGS: 9466 10:51:46 -142.126388 0.003909 BFGS: 9467 10:51:46 -142.126392 0.001386 BFGS: 9468 10:51:46 -142.126395 0.001027 BFGS: 9469 10:51:46 -142.126387 0.003919 BFGS: 9470 10:51:46 -142.126396 0.000814 BFGS: 9471 10:51:46 -142.126396 0.000675 BFGS: 9472 10:51:46 -142.126388 0.003922 BFGS: 9473 10:51:46 -142.126396 0.000576 BFGS: 9474 10:51:47 -142.126397 0.000502 BFGS: 9475 10:51:47 -142.126387 0.003923 BFGS: 9476 10:51:47 -142.126397 0.000445 BFGS: 9477 10:51:47 -142.126397 0.003553 BFGS: 9478 10:51:47 -142.126397 0.000440 BFGS: 9479 10:51:47 -142.126397 0.000436 BFGS: 9480 10:51:47 -142.126387 0.003921 BFGS: 9481 10:51:47 -142.126396 0.003560 BFGS: 9482 10:51:47 -142.126346 0.004307 BFGS: 9483 10:51:47 -142.126385 0.002144 BFGS: 9484 10:51:47 -142.126388 0.003908 BFGS: 9485 10:51:48 -142.126392 0.001386 BFGS: 9486 10:51:48 -142.126395 0.001027 BFGS: 9487 10:51:48 -142.126387 0.003919 BFGS: 9488 10:51:48 -142.126396 0.000814 BFGS: 9489 10:51:48 -142.126396 0.000675 BFGS: 9490 10:51:48 -142.126388 0.003922 BFGS: 9491 10:51:48 -142.126396 0.000576 BFGS: 9492 10:51:48 -142.126397 0.000502 BFGS: 9493 10:51:48 -142.126388 0.003923 BFGS: 9494 10:51:48 -142.126397 0.000445 BFGS: 9495 10:51:48 -142.126397 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9666 10:52:04 -142.126395 0.001027 BFGS: 9667 10:52:04 -142.126387 0.003919 BFGS: 9668 10:52:04 -142.126396 0.000814 BFGS: 9669 10:52:04 -142.126396 0.000675 BFGS: 9670 10:52:04 -142.126388 0.003922 BFGS: 9671 10:52:05 -142.126396 0.000576 BFGS: 9672 10:52:05 -142.126397 0.000502 BFGS: 9673 10:52:05 -142.126388 0.003923 BFGS: 9674 10:52:05 -142.126397 0.000445 BFGS: 9675 10:52:05 -142.126397 0.003553 BFGS: 9676 10:52:05 -142.126397 0.000440 BFGS: 9677 10:52:05 -142.126397 0.000436 BFGS: 9678 10:52:05 -142.126388 0.003923 BFGS: 9679 10:52:05 -142.126396 0.003561 BFGS: 9680 10:52:05 -142.126346 0.004317 BFGS: 9681 10:52:05 -142.126385 0.002145 BFGS: 9682 10:52:06 -142.126388 0.003909 BFGS: 9683 10:52:06 -142.126392 0.001386 BFGS: 9684 10:52:06 -142.126395 0.001027 BFGS: 9685 10:52:06 -142.126387 0.003919 BFGS: 9686 10:52:06 -142.126396 0.000814 BFGS: 9687 10:52:06 -142.126396 0.000675 BFGS: 9688 10:52:06 -142.126388 0.003922 BFGS: 9689 10:52:06 -142.126396 0.000576 BFGS: 9690 10:52:06 -142.126397 0.000502 BFGS: 9691 10:52:06 -142.126388 0.003923 BFGS: 9692 10:52:06 -142.126397 0.000445 BFGS: 9693 10:52:07 -142.126397 0.003553 BFGS: 9694 10:52:07 -142.126397 0.000440 BFGS: 9695 10:52:07 -142.126397 0.000436 BFGS: 9696 10:52:07 -142.126388 0.003923 BFGS: 9697 10:52:07 -142.126396 0.003561 BFGS: 9698 10:52:07 -142.126346 0.004317 BFGS: 9699 10:52:07 -142.126385 0.002145 BFGS: 9700 10:52:07 -142.126388 0.003910 BFGS: 9701 10:52:07 -142.126392 0.001386 BFGS: 9702 10:52:07 -142.126395 0.001027 BFGS: 9703 10:52:07 -142.126387 0.003919 BFGS: 9704 10:52:08 -142.126396 0.000814 BFGS: 9705 10:52:08 -142.126396 0.000675 BFGS: 9706 10:52:08 -142.126388 0.003922 BFGS: 9707 10:52:08 -142.126396 0.000576 BFGS: 9708 10:52:08 -142.126397 0.000502 BFGS: 9709 10:52:08 -142.126388 0.003923 BFGS: 9710 10:52:08 -142.126397 0.000445 BFGS: 9711 10:52:08 -142.126397 0.003553 BFGS: 9712 10:52:08 -142.126397 0.000440 BFGS: 9713 10:52:08 -142.126397 0.000436 BFGS: 9714 10:52:08 -142.126388 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-142.126388 0.003923 BFGS: 9764 10:52:13 -142.126397 0.000445 BFGS: 9765 10:52:13 -142.126397 0.003553 BFGS: 9766 10:52:13 -142.126397 0.000440 BFGS: 9767 10:52:13 -142.126397 0.000436 BFGS: 9768 10:52:13 -142.126388 0.003923 BFGS: 9769 10:52:13 -142.126396 0.003561 BFGS: 9770 10:52:13 -142.126346 0.004317 BFGS: 9771 10:52:14 -142.126385 0.002145 BFGS: 9772 10:52:14 -142.126388 0.003910 BFGS: 9773 10:52:14 -142.126392 0.001386 BFGS: 9774 10:52:14 -142.126395 0.001027 BFGS: 9775 10:52:14 -142.126387 0.003919 BFGS: 9776 10:52:14 -142.126396 0.000814 BFGS: 9777 10:52:14 -142.126396 0.000675 BFGS: 9778 10:52:14 -142.126388 0.003922 BFGS: 9779 10:52:14 -142.126396 0.000576 BFGS: 9780 10:52:14 -142.126397 0.000502 BFGS: 9781 10:52:14 -142.126388 0.003923 BFGS: 9782 10:52:15 -142.126397 0.000445 BFGS: 9783 10:52:15 -142.126397 0.003553 BFGS: 9784 10:52:15 -142.126397 0.000440 BFGS: 9785 10:52:15 -142.126397 0.000436 BFGS: 9786 10:52:15 -142.126388 0.003923 BFGS: 9787 10:52:15 -142.126396 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-142.126397 0.000445 BFGS: 9837 10:52:20 -142.126397 0.003553 BFGS: 9838 10:52:20 -142.126397 0.000440 BFGS: 9839 10:52:20 -142.126397 0.000436 BFGS: 9840 10:52:20 -142.126388 0.003923 BFGS: 9841 10:52:20 -142.126396 0.003561 BFGS: 9842 10:52:20 -142.126346 0.004317 BFGS: 9843 10:52:20 -142.126385 0.002145 BFGS: 9844 10:52:20 -142.126388 0.003910 BFGS: 9845 10:52:20 -142.126392 0.001386 BFGS: 9846 10:52:20 -142.126395 0.001027 BFGS: 9847 10:52:20 -142.126387 0.003919 BFGS: 9848 10:52:21 -142.126396 0.000814 BFGS: 9849 10:52:21 -142.126396 0.000675 BFGS: 9850 10:52:21 -142.126388 0.003922 BFGS: 9851 10:52:21 -142.126396 0.000576 BFGS: 9852 10:52:21 -142.126397 0.000502 BFGS: 9853 10:52:21 -142.126388 0.003923 BFGS: 9854 10:52:21 -142.126397 0.000445 BFGS: 9855 10:52:21 -142.126397 0.003553 BFGS: 9856 10:52:21 -142.126397 0.000440 BFGS: 9857 10:52:21 -142.126397 0.000436 BFGS: 9858 10:52:21 -142.126388 0.003923 BFGS: 9859 10:52:22 -142.126396 0.003561 BFGS: 9860 10:52:22 -142.126346 0.004317 BFGS: 9861 10:52:22 -142.126385 0.002145 BFGS: 9862 10:52:22 -142.126388 0.003910 BFGS: 9863 10:52:22 -142.126392 0.001386 BFGS: 9864 10:52:22 -142.126395 0.001027 BFGS: 9865 10:52:22 -142.126387 0.003919 BFGS: 9866 10:52:22 -142.126396 0.000814 BFGS: 9867 10:52:22 -142.126396 0.000675 BFGS: 9868 10:52:22 -142.126388 0.003922 BFGS: 9869 10:52:22 -142.126396 0.000576 BFGS: 9870 10:52:23 -142.126397 0.000502 BFGS: 9871 10:52:23 -142.126388 0.003923 BFGS: 9872 10:52:23 -142.126397 0.000445 BFGS: 9873 10:52:23 -142.126397 0.003553 BFGS: 9874 10:52:23 -142.126397 0.000440 BFGS: 9875 10:52:23 -142.126397 0.000436 BFGS: 9876 10:52:23 -142.126388 0.003923 BFGS: 9877 10:52:23 -142.126396 0.003561 BFGS: 9878 10:52:23 -142.126346 0.004317 BFGS: 9879 10:52:23 -142.126385 0.002145 BFGS: 9880 10:52:23 -142.126388 0.003910 BFGS: 9881 10:52:24 -142.126392 0.001386 BFGS: 9882 10:52:24 -142.126395 0.001027 BFGS: 9883 10:52:24 -142.126387 0.003919 BFGS: 9884 10:52:24 -142.126396 0.000814 BFGS: 9885 10:52:24 -142.126396 0.000675 BFGS: 9886 10:52:24 -142.126388 0.003922 BFGS: 9887 10:52:24 -142.126396 0.000576 BFGS: 9888 10:52:24 -142.126397 0.000502 BFGS: 9889 10:52:24 -142.126388 0.003923 BFGS: 9890 10:52:24 -142.126397 0.000445 BFGS: 9891 10:52:24 -142.126397 0.003553 BFGS: 9892 10:52:25 -142.126397 0.000440 BFGS: 9893 10:52:25 -142.126397 0.000436 BFGS: 9894 10:52:25 -142.126388 0.003923 BFGS: 9895 10:52:25 -142.126396 0.003561 BFGS: 9896 10:52:25 -142.126346 0.004317 BFGS: 9897 10:52:25 -142.126385 0.002145 BFGS: 9898 10:52:25 -142.126388 0.003910 BFGS: 9899 10:52:25 -142.126392 0.001386 BFGS: 9900 10:52:25 -142.126395 0.001027 BFGS: 9901 10:52:25 -142.126387 0.003919 BFGS: 9902 10:52:25 -142.126396 0.000814 BFGS: 9903 10:52:25 -142.126396 0.000675 BFGS: 9904 10:52:26 -142.126388 0.003922 BFGS: 9905 10:52:26 -142.126396 0.000576 BFGS: 9906 10:52:26 -142.126397 0.000502 BFGS: 9907 10:52:26 -142.126388 0.003923 BFGS: 9908 10:52:26 -142.126397 0.000445 BFGS: 9909 10:52:26 -142.126397 0.003553 BFGS: 9910 10:52:26 -142.126397 0.000440 BFGS: 9911 10:52:26 -142.126397 0.000436 BFGS: 9912 10:52:26 -142.126388 0.003923 BFGS: 9913 10:52:26 -142.126396 0.003561 BFGS: 9914 10:52:27 -142.126346 0.004317 BFGS: 9915 10:52:27 -142.126385 0.002145 BFGS: 9916 10:52:27 -142.126388 0.003910 BFGS: 9917 10:52:27 -142.126392 0.001386 BFGS: 9918 10:52:27 -142.126395 0.001027 BFGS: 9919 10:52:27 -142.126387 0.003919 BFGS: 9920 10:52:27 -142.126396 0.000814 BFGS: 9921 10:52:27 -142.126396 0.000675 BFGS: 9922 10:52:27 -142.126388 0.003922 BFGS: 9923 10:52:27 -142.126396 0.000576 BFGS: 9924 10:52:27 -142.126397 0.000502 BFGS: 9925 10:52:27 -142.126388 0.003923 BFGS: 9926 10:52:28 -142.126397 0.000445 BFGS: 9927 10:52:28 -142.126397 0.003553 BFGS: 9928 10:52:28 -142.126397 0.000440 BFGS: 9929 10:52:28 -142.126397 0.000436 BFGS: 9930 10:52:28 -142.126388 0.003923 BFGS: 9931 10:52:28 -142.126396 0.003561 BFGS: 9932 10:52:28 -142.126346 0.004316 BFGS: 9933 10:52:28 -142.126385 0.002145 BFGS: 9934 10:52:28 -142.126388 0.003908 BFGS: 9935 10:52:28 -142.126392 0.001386 BFGS: 9936 10:52:28 -142.126395 0.001027 BFGS: 9937 10:52:29 -142.126387 0.003919 BFGS: 9938 10:52:29 -142.126396 0.000814 BFGS: 9939 10:52:29 -142.126396 0.000675 BFGS: 9940 10:52:29 -142.126387 0.003922 BFGS: 9941 10:52:29 -142.126396 0.000576 BFGS: 9942 10:52:29 -142.126397 0.000502 BFGS: 9943 10:52:29 -142.126388 0.003923 BFGS: 9944 10:52:29 -142.126397 0.000445 BFGS: 9945 10:52:29 -142.126397 0.003554 BFGS: 9946 10:52:29 -142.126397 0.000440 BFGS: 9947 10:52:29 -142.126397 0.000436 BFGS: 9948 10:52:30 -142.126388 0.003923 BFGS: 9949 10:52:30 -142.126396 0.003561 BFGS: 9950 10:52:30 -142.126346 0.004317 BFGS: 9951 10:52:30 -142.126385 0.002145 BFGS: 9952 10:52:30 -142.126388 0.003910 BFGS: 9953 10:52:30 -142.126392 0.001386 BFGS: 9954 10:52:30 -142.126395 0.001027 BFGS: 9955 10:52:30 -142.126387 0.003919 BFGS: 9956 10:52:30 -142.126396 0.000814 BFGS: 9957 10:52:30 -142.126396 0.000675 BFGS: 9958 10:52:30 -142.126388 0.003922 BFGS: 9959 10:52:31 -142.126396 0.000576 BFGS: 9960 10:52:31 -142.126397 0.000502 BFGS: 9961 10:52:31 -142.126388 0.003923 BFGS: 9962 10:52:31 -142.126397 0.000445 BFGS: 9963 10:52:31 -142.126397 0.003553 BFGS: 9964 10:52:31 -142.126397 0.000440 BFGS: 9965 10:52:31 -142.126397 0.000436 BFGS: 9966 10:52:31 -142.126388 0.003923 BFGS: 9967 10:52:31 -142.126396 0.003561 BFGS: 9968 10:52:31 -142.126346 0.004317 BFGS: 9969 10:52:31 -142.126385 0.002145 BFGS: 9970 10:52:32 -142.126388 0.003910 BFGS: 9971 10:52:32 -142.126392 0.001386 BFGS: 9972 10:52:32 -142.126395 0.001027 BFGS: 9973 10:52:32 -142.126387 0.003919 BFGS: 9974 10:52:32 -142.126396 0.000814 BFGS: 9975 10:52:32 -142.126396 0.000675 BFGS: 9976 10:52:32 -142.126388 0.003922 BFGS: 9977 10:52:32 -142.126396 0.000576 BFGS: 9978 10:52:32 -142.126397 0.000502 BFGS: 9979 10:52:32 -142.126388 0.003923 BFGS: 9980 10:52:32 -142.126397 0.000445 BFGS: 9981 10:52:33 -142.126397 0.003553 BFGS: 9982 10:52:33 -142.126397 0.000440 BFGS: 9983 10:52:33 -142.126397 0.000436 BFGS: 9984 10:52:33 -142.126388 0.003924 BFGS: 9985 10:52:33 -142.126396 0.003561 BFGS: 9986 10:52:33 -142.126346 0.004314 BFGS: 9987 10:52:33 -142.126385 0.002146 BFGS: 9988 10:52:33 -142.126388 0.003911 BFGS: 9989 10:52:33 -142.126392 0.001386 BFGS: 9990 10:52:33 -142.126395 0.001027 BFGS: 9991 10:52:33 -142.126387 0.003919 BFGS: 9992 10:52:33 -142.126396 0.000814 BFGS: 9993 10:52:34 -142.126396 0.000675 BFGS: 9994 10:52:34 -142.126388 0.003922 BFGS: 9995 10:52:34 -142.126397 0.000576 BFGS: 9996 10:52:34 -142.126397 0.000502 BFGS: 9997 10:52:34 -142.126388 0.003923 BFGS: 9998 10:52:34 -142.126397 0.000445 BFGS: 9999 10:52:34 -142.126397 0.003554 BFGS: 10000 10:52:34 -142.126397 0.000440 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00035508436728215383 eV/Angstrom Maximum stress component: 1.3204936994154379e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.85783003 0.51666638 0.95208379] [0.64216997 0.48333362 0.45208379] [0.14216997 0.01666638 0.54791621] [0.35783003 0.98333362 0.04791621] [0.78031486 0.67905723 0.17417978] [0.71968514 0.32094277 0.67417978] [0.21968514 0.17905723 0.32582022] [0.28031486 0.82094277 0.82582022] [0.41089746 0.2939967 0.77526065] [0.08910254 0.7060033 0.27526065] [0.58910254 0.7939967 0.72473935] [0.91089746 0.2060033 0.22473935] [0.32383055 0.49825672 0.57142707] [0.17616945 0.50174328 0.07142707] [0.67616945 0.99825672 0.92857293] [0.82383055 0.00174328 0.42857293] [0.4291154 0.68105655 0.27920827] [0.0708846 0.31894345 0.77920827] [0.5708846 0.18105655 0.22079173] [0.9291154 0.81894345 0.72079173] [0.47002579 0.93976517 0.47859019] [0.02997421 0.06023483 0.97859019] [0.52997421 0.43976517 0.02140981] [0.97002579 0.56023483 0.52140981] [0.74776061 0.62814773 0.02852276] [0.75223939 0.37185227 0.52852276] [0.25223939 0.12814773 0.47147724] [0.24776061 0.87185227 0.97147724] [0.40075668 0.51787086 0.70138082] [0.09924332 0.48212914 0.20138082] [0.59924332 0.01787086 0.79861918] [0.90075668 0.98212914 0.29861918] [0.5287937 0.82392574 0.35561471] [0.9712063 0.17607426 0.85561471] [0.4712063 0.32392574 0.14438529] [0.0287937 0.67607426 0.64438529]] cellpar = Cell([6.8455185008996535, 3.9194030537257154, 6.633278901800564]) forces = [[ 1.90508869e-07 -2.23597821e-07 -1.99621201e-07] [-1.90508869e-07 2.23597821e-07 -1.99621201e-07] [-1.90508869e-07 -2.23597821e-07 1.99621201e-07] [ 1.90508869e-07 2.23597821e-07 1.99621201e-07] [ 2.32217617e-07 3.73087275e-07 5.57014899e-07] [-2.32217617e-07 -3.73087275e-07 5.57014899e-07] [-2.32217617e-07 3.73087275e-07 -5.57014899e-07] [ 2.32217617e-07 -3.73087275e-07 -5.57014899e-07] [ 2.50069639e-07 1.48301807e-07 -1.64360817e-07] [-2.50069639e-07 -1.48301807e-07 -1.64360817e-07] [-2.50069639e-07 1.48301807e-07 1.64360817e-07] [ 2.50069639e-07 -1.48301807e-07 1.64360817e-07] [ 2.60624400e-07 5.30734029e-07 3.73795435e-07] [-2.60624400e-07 -5.30734029e-07 3.73795435e-07] [-2.60624400e-07 5.30734029e-07 -3.73795435e-07] [ 2.60624400e-07 -5.30734029e-07 -3.73795435e-07] [-3.03649929e-07 3.44541688e-08 -1.01610344e-07] [ 3.03649929e-07 -3.44541688e-08 -1.01610344e-07] [ 3.03649929e-07 3.44541688e-08 1.01610344e-07] [-3.03649929e-07 -3.44541688e-08 1.01610344e-07] [ 1.01930833e-04 3.55084367e-04 -3.17270042e-04] [-1.01930833e-04 -3.55084367e-04 -3.17270042e-04] [-1.01930833e-04 3.55084367e-04 3.17270042e-04] [ 1.01930833e-04 -3.55084367e-04 3.17270042e-04] [-1.17967839e-09 -3.69695875e-07 8.98197012e-09] [ 1.17967839e-09 3.69695875e-07 8.98197012e-09] [ 1.17967839e-09 -3.69695875e-07 -8.98197012e-09] [-1.17967839e-09 3.69695875e-07 -8.98197012e-09] [-1.01822147e-04 -3.55036700e-04 3.17595369e-04] [ 1.01822147e-04 3.55036700e-04 3.17595369e-04] [ 1.01822147e-04 -3.55036700e-04 -3.17595369e-04] [-1.01822147e-04 3.55036700e-04 -3.17595369e-04] [ 1.63353770e-07 -1.54993248e-07 4.25467311e-07] [-1.63353770e-07 1.54993248e-07 4.25467311e-07] [-1.63353770e-07 -1.54993248e-07 -4.25467311e-07] [ 1.63353770e-07 1.54993248e-07 -4.25467311e-07]] stress = [-1.08114333e-06 -1.32049370e-05 -1.05482587e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9122616066650173 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 10:52:44 -137.399818 1.004808 BFGS: 1 10:52:44 -137.634070 0.619168 BFGS: 2 10:52:44 -137.927078 0.409804 BFGS: 3 10:52:44 -137.992917 0.379604 BFGS: 4 10:52:44 -138.024005 0.449881 BFGS: 5 10:52:44 -138.044608 0.492339 BFGS: 6 10:52:44 -138.095617 0.562434 BFGS: 7 10:52:44 -138.147617 0.600990 BFGS: 8 10:52:44 -138.200913 0.618734 BFGS: 9 10:52:44 -138.254634 0.629648 BFGS: 10 10:52:44 -138.311995 0.724801 BFGS: 11 10:52:44 -138.374550 0.807847 BFGS: 12 10:52:44 -138.442388 0.849434 BFGS: 13 10:52:44 -138.515282 0.858537 BFGS: 14 10:52:45 -138.589101 0.847055 BFGS: 15 10:52:45 -138.664720 0.822049 BFGS: 16 10:52:45 -138.739002 0.788264 BFGS: 17 10:52:45 -138.811490 0.748530 BFGS: 18 10:52:45 -138.882943 0.705223 BFGS: 19 10:52:45 -138.950498 0.669085 BFGS: 20 10:52:45 -139.015481 0.628965 BFGS: 21 10:52:45 -139.077968 0.587710 BFGS: 22 10:52:45 -139.138832 0.547510 BFGS: 23 10:52:45 -139.197268 0.514561 BFGS: 24 10:52:45 -139.254831 0.489848 BFGS: 25 10:52:45 -139.309057 0.469142 BFGS: 26 10:52:45 -139.362904 0.451895 BFGS: 27 10:52:45 -139.414841 0.437652 BFGS: 28 10:52:46 -139.467303 0.426431 BFGS: 29 10:52:46 -139.518909 0.416746 BFGS: 30 10:52:46 -139.567857 0.408146 BFGS: 31 10:52:46 -139.616202 0.400681 BFGS: 32 10:52:46 -139.662337 0.393525 BFGS: 33 10:52:46 -139.708447 0.386378 BFGS: 34 10:52:46 -139.753853 0.378920 BFGS: 35 10:52:46 -139.796735 0.371008 BFGS: 36 10:52:46 -139.839099 0.362272 BFGS: 37 10:52:46 -139.880590 0.354319 BFGS: 38 10:52:46 -139.921188 0.360222 BFGS: 39 10:52:46 -139.960127 0.363686 BFGS: 40 10:52:46 -139.998711 0.364172 BFGS: 41 10:52:46 -140.036974 0.361138 BFGS: 42 10:52:46 -140.072356 0.354168 BFGS: 43 10:52:47 -140.106738 0.342863 BFGS: 44 10:52:47 -140.141242 0.327156 BFGS: 45 10:52:47 -140.173324 0.307590 BFGS: 46 10:52:47 -140.202051 0.298204 BFGS: 47 10:52:47 -140.228856 0.292400 BFGS: 48 10:52:47 -140.254641 0.284626 BFGS: 49 10:52:47 -140.278680 0.275903 BFGS: 50 10:52:47 -140.300366 0.265542 BFGS: 51 10:52:47 -140.320655 0.254043 BFGS: 52 10:52:47 -140.340359 0.241922 BFGS: 53 10:52:47 -140.357479 0.229342 BFGS: 54 10:52:47 -140.374540 0.216557 BFGS: 55 10:52:47 -140.388864 0.203903 BFGS: 56 10:52:47 -140.402343 0.201004 BFGS: 57 10:52:47 -140.417644 0.204722 BFGS: 58 10:52:48 -140.429922 0.204905 BFGS: 59 10:52:48 -140.443849 0.202953 BFGS: 60 10:52:48 -140.455925 0.197956 BFGS: 61 10:52:48 -140.469049 0.194345 BFGS: 62 10:52:48 -140.482845 0.220351 BFGS: 63 10:52:48 -140.497754 0.245705 BFGS: 64 10:52:48 -140.513755 0.269931 BFGS: 65 10:52:48 -140.529179 0.292687 BFGS: 66 10:52:48 -140.545033 0.313710 BFGS: 67 10:52:48 -140.563601 0.332638 BFGS: 68 10:52:48 -140.583267 0.348530 BFGS: 69 10:52:48 -140.604230 0.360107 BFGS: 70 10:52:48 -140.628042 0.365235 BFGS: 71 10:52:48 -140.654661 0.358789 BFGS: 72 10:52:49 -140.692593 0.406116 BFGS: 73 10:52:49 -140.739934 0.540797 BFGS: 74 10:52:49 -140.780042 0.498426 BFGS: 75 10:52:49 -140.821116 0.368971 BFGS: 76 10:52:49 -140.856223 0.190377 BFGS: 77 10:52:49 -140.879263 0.196328 BFGS: 78 10:52:49 -140.898129 0.220901 BFGS: 79 10:52:49 -140.914302 0.234629 BFGS: 80 10:52:49 -140.930510 0.241018 BFGS: 81 10:52:49 -140.945045 0.242359 BFGS: 82 10:52:49 -140.959693 0.239507 BFGS: 83 10:52:49 -140.973336 0.234070 BFGS: 84 10:52:49 -140.986758 0.226066 BFGS: 85 10:52:49 -140.998995 0.216296 BFGS: 86 10:52:50 -141.010488 0.204975 BFGS: 87 10:52:50 -141.021841 0.192574 BFGS: 88 10:52:50 -141.032134 0.179457 BFGS: 89 10:52:50 -141.043114 0.176527 BFGS: 90 10:52:50 -141.052612 0.177061 BFGS: 91 10:52:50 -141.061671 0.174011 BFGS: 92 10:52:50 -141.070842 0.166532 BFGS: 93 10:52:50 -141.078538 0.161424 BFGS: 94 10:52:51 -141.087408 0.146191 BFGS: 95 10:52:51 -141.094625 0.149433 BFGS: 96 10:52:51 -141.103675 0.159683 BFGS: 97 10:52:51 -141.113803 0.163609 BFGS: 98 10:52:51 -141.128488 0.209268 BFGS: 99 10:52:51 -141.144383 0.269568 BFGS: 100 10:52:51 -141.157648 0.291190 BFGS: 101 10:52:51 -141.170526 0.280607 BFGS: 102 10:52:51 -141.182910 0.250799 BFGS: 103 10:52:51 -141.194272 0.204155 BFGS: 104 10:52:52 -141.204132 0.135212 BFGS: 105 10:52:52 -141.211426 0.115189 BFGS: 106 10:52:52 -141.223165 0.152624 BFGS: 107 10:52:52 -141.232982 0.168290 BFGS: 108 10:52:52 -141.239756 0.170648 BFGS: 109 10:52:52 -141.247687 0.165115 BFGS: 110 10:52:52 -141.255323 0.154288 BFGS: 111 10:52:52 -141.262432 0.139481 BFGS: 112 10:52:52 -141.268628 0.125861 BFGS: 113 10:52:52 -141.275654 0.126635 BFGS: 114 10:52:52 -141.281200 0.124194 BFGS: 115 10:52:52 -141.287685 0.146472 BFGS: 116 10:52:52 -141.293465 0.155811 BFGS: 117 10:52:53 -141.297898 0.132350 BFGS: 118 10:52:53 -141.302465 0.118282 BFGS: 119 10:52:53 -141.305719 0.107646 BFGS: 120 10:52:53 -141.309554 0.086313 BFGS: 121 10:52:53 -141.313315 0.087371 BFGS: 122 10:52:53 -141.318384 0.086021 BFGS: 123 10:52:53 -141.322499 0.086158 BFGS: 124 10:52:53 -141.326238 0.084400 BFGS: 125 10:52:53 -141.330433 0.080879 BFGS: 126 10:52:53 -141.335132 0.087296 BFGS: 127 10:52:53 -141.340729 0.091950 BFGS: 128 10:52:53 -141.346504 0.103883 BFGS: 129 10:52:53 -141.352501 0.116252 BFGS: 130 10:52:54 -141.359834 0.115257 BFGS: 131 10:52:54 -141.367674 0.131521 BFGS: 132 10:52:54 -141.374674 0.147718 BFGS: 133 10:52:54 -141.379741 0.157085 BFGS: 134 10:52:54 -141.384770 0.162055 BFGS: 135 10:52:54 -141.389419 0.164423 BFGS: 136 10:52:54 -141.394485 0.165236 BFGS: 137 10:52:54 -141.400379 0.165319 BFGS: 138 10:52:54 -141.406992 0.162102 BFGS: 139 10:52:54 -141.413998 0.159847 BFGS: 140 10:52:54 -141.419086 0.156736 BFGS: 141 10:52:54 -141.426691 0.153149 BFGS: 142 10:52:54 -141.432167 0.149233 BFGS: 143 10:52:55 -141.438230 0.144067 BFGS: 144 10:52:55 -141.445302 0.138470 BFGS: 145 10:52:55 -141.452440 0.133538 BFGS: 146 10:52:55 -141.460124 0.133324 BFGS: 147 10:52:55 -141.466191 0.131816 BFGS: 148 10:52:55 -141.472171 0.136592 BFGS: 149 10:52:55 -141.478757 0.141226 BFGS: 150 10:52:55 -141.484887 0.145297 BFGS: 151 10:52:55 -141.492553 0.149481 BFGS: 152 10:52:55 -141.499104 0.156561 BFGS: 153 10:52:55 -141.506961 0.163805 BFGS: 154 10:52:55 -141.515038 0.173302 BFGS: 155 10:52:56 -141.524121 0.179109 BFGS: 156 10:52:56 -141.531874 0.192585 BFGS: 157 10:52:56 -141.543229 0.191885 BFGS: 158 10:52:56 -141.553190 0.207018 BFGS: 159 10:52:56 -141.562601 0.209406 BFGS: 160 10:52:56 -141.572426 0.221430 BFGS: 161 10:52:56 -141.582636 0.226835 BFGS: 162 10:52:56 -141.593164 0.244766 BFGS: 163 10:52:56 -141.608390 0.234755 BFGS: 164 10:52:56 -141.619917 0.257265 BFGS: 165 10:52:56 -141.633748 0.258611 BFGS: 166 10:52:56 -141.646150 0.258585 BFGS: 167 10:52:57 -141.658634 0.267283 BFGS: 168 10:52:57 -141.671793 0.273307 BFGS: 169 10:52:57 -141.686033 0.278969 BFGS: 170 10:52:57 -141.700486 0.284005 BFGS: 171 10:52:57 -141.714028 0.288433 BFGS: 172 10:52:57 -141.729295 0.291533 BFGS: 173 10:52:57 -141.744817 0.295609 BFGS: 174 10:52:57 -141.760015 0.299223 BFGS: 175 10:52:57 -141.775593 0.300571 BFGS: 176 10:52:57 -141.791722 0.301383 BFGS: 177 10:52:57 -141.811201 0.299723 BFGS: 178 10:52:58 -141.828639 0.296761 BFGS: 179 10:52:58 -141.848737 0.294879 BFGS: 180 10:52:58 -141.866113 0.284289 BFGS: 181 10:52:58 -141.883790 0.277742 BFGS: 182 10:52:58 -141.903040 0.274984 BFGS: 183 10:52:58 -141.925138 0.277037 BFGS: 184 10:52:58 -141.943371 0.274147 BFGS: 185 10:52:58 -141.962812 0.271886 BFGS: 186 10:52:58 -141.980766 0.261090 BFGS: 187 10:52:58 -142.002498 0.250886 BFGS: 188 10:52:58 -142.015422 0.218123 BFGS: 189 10:52:59 -142.029217 0.185927 BFGS: 190 10:52:59 -142.040082 0.136349 BFGS: 191 10:52:59 -142.047823 0.117875 BFGS: 192 10:52:59 -142.054584 0.112408 BFGS: 193 10:52:59 -142.060854 0.120679 BFGS: 194 10:52:59 -142.068441 0.118748 BFGS: 195 10:52:59 -142.076775 0.101072 BFGS: 196 10:52:59 -142.085765 0.118710 BFGS: 197 10:52:59 -142.093946 0.126653 BFGS: 198 10:52:59 -142.102439 0.136351 BFGS: 199 10:52:59 -142.110671 0.142145 BFGS: 200 10:53:00 -142.119936 0.144922 BFGS: 201 10:53:00 -142.129224 0.138265 BFGS: 202 10:53:00 -142.138123 0.125063 BFGS: 203 10:53:00 -142.145514 0.089702 BFGS: 204 10:53:00 -142.148589 0.086490 BFGS: 205 10:53:00 -142.151020 0.065769 BFGS: 206 10:53:00 -142.153462 0.063017 BFGS: 207 10:53:00 -142.154857 0.046530 BFGS: 208 10:53:00 -142.156731 0.036406 BFGS: 209 10:53:00 -142.157831 0.034603 BFGS: 210 10:53:00 -142.158366 0.030022 BFGS: 211 10:53:01 -142.159642 0.031054 BFGS: 212 10:53:01 -142.160043 0.030101 BFGS: 213 10:53:01 -142.160479 0.026832 BFGS: 214 10:53:01 -142.159986 0.033236 BFGS: 215 10:53:01 -142.160368 0.036722 BFGS: 216 10:53:01 -142.160036 0.030763 BFGS: 217 10:53:01 -142.160173 0.025664 BFGS: 218 10:53:01 -142.160513 0.024756 BFGS: 219 10:53:01 -142.161343 0.022657 BFGS: 220 10:53:01 -142.161514 0.025080 BFGS: 221 10:53:01 -142.161646 0.026329 BFGS: 222 10:53:01 -142.161495 0.025990 BFGS: 223 10:53:02 -142.161248 0.025818 BFGS: 224 10:53:02 -142.161493 0.027824 BFGS: 225 10:53:02 -142.161918 0.028270 BFGS: 226 10:53:02 -142.161816 0.031614 BFGS: 227 10:53:02 -142.163263 0.037434 BFGS: 228 10:53:02 -142.165050 0.036295 BFGS: 229 10:53:02 -142.165507 0.049004 BFGS: 230 10:53:02 -142.167035 0.039094 BFGS: 231 10:53:02 -142.166997 0.032708 BFGS: 232 10:53:02 -142.167677 0.037192 BFGS: 233 10:53:02 -142.168251 0.043271 BFGS: 234 10:53:03 -142.168833 0.044711 BFGS: 235 10:53:03 -142.169320 0.038458 BFGS: 236 10:53:03 -142.170501 0.023807 BFGS: 237 10:53:03 -142.170741 0.028761 BFGS: 238 10:53:03 -142.171024 0.035718 BFGS: 239 10:53:03 -142.171489 0.037640 BFGS: 240 10:53:03 -142.172151 0.054238 BFGS: 241 10:53:03 -142.175153 0.058460 BFGS: 242 10:53:03 -142.176724 0.046565 BFGS: 243 10:53:03 -142.178340 0.034674 BFGS: 244 10:53:03 -142.178943 0.023105 BFGS: 245 10:53:03 -142.179256 0.017539 BFGS: 246 10:53:04 -142.179425 0.013346 BFGS: 247 10:53:04 -142.179505 0.012301 BFGS: 248 10:53:04 -142.179583 0.012245 BFGS: 249 10:53:04 -142.179701 0.023006 BFGS: 250 10:53:04 -142.179923 0.036697 BFGS: 251 10:53:04 -142.180297 0.047016 BFGS: 252 10:53:04 -142.180745 0.044155 BFGS: 253 10:53:04 -142.181070 0.027787 BFGS: 254 10:53:04 -142.181242 0.015556 BFGS: 255 10:53:04 -142.181295 0.016067 BFGS: 256 10:53:04 -142.181370 0.015323 BFGS: 257 10:53:05 -142.181482 0.025589 BFGS: 258 10:53:05 -142.181746 0.039898 BFGS: 259 10:53:05 -142.182519 0.053603 BFGS: 260 10:53:05 -142.184421 0.058346 BFGS: 261 10:53:05 -142.186429 0.053999 BFGS: 262 10:53:05 -142.188150 0.045715 BFGS: 263 10:53:05 -142.187909 0.031207 BFGS: 264 10:53:05 -142.187636 0.016154 BFGS: 265 10:53:05 -142.187819 0.016306 BFGS: 266 10:53:05 -142.187985 0.017623 BFGS: 267 10:53:05 -142.188386 0.031022 BFGS: 268 10:53:05 -142.188878 0.044084 BFGS: 269 10:53:06 -142.189379 0.055954 BFGS: 270 10:53:06 -142.190195 0.058856 BFGS: 271 10:53:06 -142.191182 0.061835 BFGS: 272 10:53:06 -142.192149 0.059495 BFGS: 273 10:53:06 -142.193899 0.056944 BFGS: 274 10:53:06 -142.194688 0.053463 BFGS: 275 10:53:06 -142.195428 0.049031 BFGS: 276 10:53:06 -142.196726 0.043481 BFGS: 277 10:53:06 -142.195871 0.037567 BFGS: 278 10:53:06 -142.195621 0.032024 BFGS: 279 10:53:06 -142.195928 0.024374 BFGS: 280 10:53:07 -142.196152 0.016433 BFGS: 281 10:53:07 -142.196835 0.007483 BFGS: 282 10:53:07 -142.197380 0.005132 BFGS: 283 10:53:07 -142.197372 0.004461 BFGS: 284 10:53:07 -142.196822 0.002518 BFGS: 285 10:53:07 -142.196826 0.002294 BFGS: 286 10:53:07 -142.196824 0.002113 BFGS: 287 10:53:07 -142.196819 0.002222 BFGS: 288 10:53:07 -142.196818 0.002450 BFGS: 289 10:53:07 -142.196822 0.004107 BFGS: 290 10:53:07 -142.196839 0.005410 BFGS: 291 10:53:07 -142.196869 0.005299 BFGS: 292 10:53:08 -142.196897 0.002739 BFGS: 293 10:53:08 -142.196908 0.001290 BFGS: 294 10:53:08 -142.196911 0.000889 BFGS: 295 10:53:08 -142.196910 0.000852 BFGS: 296 10:53:08 -142.196910 0.000820 BFGS: 297 10:53:08 -142.196908 0.001340 BFGS: 298 10:53:08 -142.196905 0.001821 BFGS: 299 10:53:08 -142.196902 0.001543 BFGS: 300 10:53:08 -142.196901 0.000732 BFGS: 301 10:53:08 -142.196901 0.000169 BFGS: 302 10:53:08 -142.196902 0.000048 BFGS: 303 10:53:09 -142.196902 0.000044 BFGS: 304 10:53:09 -142.196902 0.000024 BFGS: 305 10:53:09 -142.196902 0.000010 BFGS: 306 10:53:09 -142.196902 0.000003 BFGS: 307 10:53:09 -142.196902 0.000001 BFGS: 308 10:53:09 -142.196902 0.000000 BFGS: 309 10:53:09 -142.196902 0.000000 BFGS: 310 10:53:09 -142.196902 0.000000 BFGS: 311 10:53:09 -142.196902 0.000000 BFGS: 312 10:53:09 -142.196902 0.000000 Minimization converged after 312 steps. Maximum force component: 8.120069777916867e-09 eV/Angstrom Maximum stress component: 2.0003992177805985e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0893415 0.67694003 0.27268495] [0.4106585 0.32305997 0.77268495] [0.9106585 0.17694003 0.22731505] [0.5893415 0.82305997 0.72731505] [0.05952297 0.92469193 0.09648731] [0.44047703 0.07530807 0.59648731] [0.94047703 0.42469193 0.40351269] [0.55952297 0.57530807 0.90351269] [0.66912988 0.53327961 0.43729617] [0.83087012 0.46672039 0.93729617] [0.33087012 0.03327961 0.06270383] [0.16912988 0.96672039 0.56270383] [0.57333478 0.3093305 0.27123434] [0.92666522 0.6906695 0.77123434] [0.42666522 0.8093305 0.22876566] [0.07333478 0.1906695 0.72876566] [0.71810092 0.22028971 0.74611331] [0.78189908 0.77971029 0.24611331] [0.28189908 0.72028971 0.75388669] [0.21810092 0.27971029 0.25388669] [0.83262614 0.98880183 0.68458635] [0.66737386 0.01119817 0.18458635] [0.16737386 0.48880183 0.81541365] [0.33262614 0.51119817 0.31541365] [0.00314894 0.78106087 0.16093448] [0.49685106 0.21893913 0.66093448] [0.99685106 0.28106087 0.33906552] [0.50314894 0.71893913 0.83906552] [0.65654756 0.43594828 0.22748457] [0.84345244 0.56405172 0.72748457] [0.34345244 0.93594828 0.27251543] [0.15654756 0.06405172 0.77251543] [0.79639172 0.10682004 0.85802748] [0.70360828 0.89317996 0.35802748] [0.20360828 0.60682004 0.64197252] [0.29639172 0.39317996 0.14197252]] cellpar = Cell([7.424877032191497, 6.1890247280854656, 3.781716434138312]) forces = [[ 1.04155510e-09 -5.73485845e-10 1.29818329e-09] [-1.04155510e-09 5.73485845e-10 1.29818329e-09] [-1.04155510e-09 -5.73485845e-10 -1.29818329e-09] [ 1.04155510e-09 5.73485845e-10 -1.29818329e-09] [ 3.19407647e-10 4.04592528e-09 5.33410840e-09] [-3.19407647e-10 -4.04592528e-09 5.33410840e-09] [-3.19407647e-10 4.04592528e-09 -5.33410840e-09] [ 3.19407647e-10 -4.04592528e-09 -5.33410840e-09] [-2.50105080e-10 -9.61592044e-10 8.45478169e-10] [ 2.50105080e-10 9.61592044e-10 8.45478169e-10] [ 2.50105080e-10 -9.61592044e-10 -8.45478169e-10] [-2.50105080e-10 9.61592044e-10 -8.45478169e-10] [-3.22303035e-09 -4.84397964e-09 3.40465987e-09] [ 3.22303035e-09 4.84397964e-09 3.40465987e-09] [ 3.22303035e-09 -4.84397964e-09 -3.40465987e-09] [-3.22303035e-09 4.84397964e-09 -3.40465987e-09] [ 2.09525080e-09 -6.59069277e-09 1.20587355e-09] [-2.09525080e-09 6.59069277e-09 1.20587355e-09] [-2.09525080e-09 -6.59069277e-09 -1.20587355e-09] [ 2.09525080e-09 6.59069277e-09 -1.20587355e-09] [-2.77714085e-09 2.43253698e-09 2.09734564e-09] [ 2.77714085e-09 -2.43253698e-09 2.09734564e-09] [ 2.77714085e-09 2.43253698e-09 -2.09734564e-09] [-2.77714085e-09 -2.43253698e-09 -2.09734564e-09] [-6.17495646e-09 -8.12006978e-09 -1.62361304e-09] [ 6.17495646e-09 8.12006978e-09 -1.62361304e-09] [ 6.17495646e-09 -8.12006978e-09 1.62361304e-09] [-6.17495646e-09 8.12006978e-09 1.62361304e-09] [ 6.51680790e-09 6.68658590e-10 4.85960254e-09] [-6.51680790e-09 -6.68658590e-10 4.85960254e-09] [-6.51680790e-09 6.68658590e-10 -4.85960254e-09] [ 6.51680790e-09 -6.68658590e-10 -4.85960254e-09] [ 3.99102556e-10 -5.00517474e-10 -1.34957103e-09] [-3.99102556e-10 5.00517474e-10 -1.34957103e-09] [-3.99102556e-10 -5.00517474e-10 1.34957103e-09] [ 3.99102556e-10 5.00517474e-10 1.34957103e-09]] stress = [-6.80296716e-11 -2.00039922e-10 5.16035281e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9142200849219346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1