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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 18:35:34 -135.345862 0.9784 BFGS: 1 18:35:34 -135.509723 0.5928 BFGS: 2 18:35:34 -135.721288 0.3957 BFGS: 3 18:35:34 -135.788686 0.3554 BFGS: 4 18:35:34 -135.832339 0.3575 BFGS: 5 18:35:34 -135.867311 0.3985 BFGS: 6 18:35:34 -135.910692 0.4539 BFGS: 7 18:35:34 -135.954294 0.3765 BFGS: 8 18:35:34 -136.023741 0.2845 BFGS: 9 18:35:34 -136.057162 0.2417 BFGS: 10 18:35:34 -136.095729 0.2821 BFGS: 11 18:35:34 -136.135091 0.3096 BFGS: 12 18:35:34 -136.170705 0.3402 BFGS: 13 18:35:35 -136.207435 0.3558 BFGS: 14 18:35:35 -136.241907 0.3316 BFGS: 15 18:35:35 -136.280386 0.3057 BFGS: 16 18:35:35 -136.313940 0.3216 BFGS: 17 18:35:35 -136.348813 0.3374 BFGS: 18 18:35:35 -136.391531 0.3579 BFGS: 19 18:35:35 -136.426744 0.3735 BFGS: 20 18:35:35 -136.467028 0.3840 BFGS: 21 18:35:35 -136.515513 0.3886 BFGS: 22 18:35:35 -136.552895 0.4028 BFGS: 23 18:35:35 -136.609778 0.4667 BFGS: 24 18:35:35 -136.653730 0.5105 BFGS: 25 18:35:35 -136.701748 0.5347 BFGS: 26 18:35:36 -136.752262 0.5470 BFGS: 27 18:35:36 -136.796228 0.5525 BFGS: 28 18:35:36 -136.835563 0.5501 BFGS: 29 18:35:36 -136.881506 0.5441 BFGS: 30 18:35:36 -136.931905 0.5402 BFGS: 31 18:35:36 -136.977224 0.5326 BFGS: 32 18:35:36 -137.032004 0.5241 BFGS: 33 18:35:36 -137.083384 0.5169 BFGS: 34 18:35:36 -137.121271 0.5087 BFGS: 35 18:35:36 -137.161238 0.4961 BFGS: 36 18:35:36 -137.225057 0.4863 BFGS: 37 18:35:36 -137.279179 0.4833 BFGS: 38 18:35:36 -137.320979 0.4734 BFGS: 39 18:35:37 -137.363748 0.4614 BFGS: 40 18:35:37 -137.402493 0.4455 BFGS: 41 18:35:37 -137.444480 0.4415 BFGS: 42 18:35:37 -137.475738 0.4367 BFGS: 43 18:35:37 -137.514303 0.4264 BFGS: 44 18:35:37 -137.552531 0.4139 BFGS: 45 18:35:37 -137.582540 0.3985 BFGS: 46 18:35:37 -137.613392 0.3802 BFGS: 47 18:35:37 -137.639025 0.3610 BFGS: 48 18:35:37 -137.674084 0.3396 BFGS: 49 18:35:37 -137.697498 0.3202 BFGS: 50 18:35:37 -137.720255 0.2996 BFGS: 51 18:35:37 -137.741690 0.2795 BFGS: 52 18:35:38 -137.762243 0.2595 BFGS: 53 18:35:38 -137.781830 0.2488 BFGS: 54 18:35:38 -137.806189 0.2452 BFGS: 55 18:35:38 -137.824035 0.2415 BFGS: 56 18:35:38 -137.843427 0.2373 BFGS: 57 18:35:38 -137.867878 0.2306 BFGS: 58 18:35:38 -137.889869 0.2244 BFGS: 59 18:35:38 -137.910941 0.2117 BFGS: 60 18:35:38 -137.926236 0.1936 BFGS: 61 18:35:38 -137.950095 0.1781 BFGS: 62 18:35:38 -137.976243 0.1762 BFGS: 63 18:35:38 -138.009379 0.2353 BFGS: 64 18:35:39 -138.028913 0.2026 BFGS: 65 18:35:39 -138.051720 0.2105 BFGS: 66 18:35:39 -138.062889 0.2100 BFGS: 67 18:35:39 -138.071397 0.1961 BFGS: 68 18:35:39 -138.085077 0.1689 BFGS: 69 18:35:39 -138.100285 0.1417 BFGS: 70 18:35:39 -138.112003 0.1633 BFGS: 71 18:35:39 -138.127453 0.1814 BFGS: 72 18:35:39 -138.139932 0.1870 BFGS: 73 18:35:39 -138.156371 0.1858 BFGS: 74 18:35:39 -138.168380 0.1831 BFGS: 75 18:35:39 -138.190542 0.1770 BFGS: 76 18:35:40 -138.199662 0.1712 BFGS: 77 18:35:40 -138.208456 0.1599 BFGS: 78 18:35:40 -138.220820 0.1489 BFGS: 79 18:35:40 -138.228272 0.1388 BFGS: 80 18:35:40 -138.246539 0.1269 BFGS: 81 18:35:40 -138.256391 0.1190 BFGS: 82 18:35:40 -138.266317 0.1109 BFGS: 83 18:35:40 -138.277120 0.1025 BFGS: 84 18:35:40 -138.300881 0.1016 BFGS: 85 18:35:40 -138.306832 0.1023 BFGS: 86 18:35:40 -138.313398 0.1129 BFGS: 87 18:35:40 -138.320516 0.1264 BFGS: 88 18:35:41 -138.325690 0.1383 BFGS: 89 18:35:41 -138.340629 0.1491 BFGS: 90 18:35:41 -138.350846 0.1669 BFGS: 91 18:35:41 -138.369368 0.1848 BFGS: 92 18:35:41 -138.390881 0.1994 BFGS: 93 18:35:41 -138.406267 0.2052 BFGS: 94 18:35:41 -138.422649 0.2021 BFGS: 95 18:35:41 -138.432926 0.1773 BFGS: 96 18:35:41 -138.444205 0.1417 BFGS: 97 18:35:41 -138.452825 0.1214 BFGS: 98 18:35:41 -138.462392 0.1367 BFGS: 99 18:35:42 -138.470890 0.1322 BFGS: 100 18:35:42 -138.480534 0.1142 BFGS: 101 18:35:42 -138.492159 0.0949 BFGS: 102 18:35:42 -138.498688 0.0924 BFGS: 103 18:35:42 -138.505498 0.0929 BFGS: 104 18:35:42 -138.513204 0.0926 BFGS: 105 18:35:42 -138.519903 0.0949 BFGS: 106 18:35:42 -138.525666 0.0972 BFGS: 107 18:35:42 -138.532658 0.0991 BFGS: 108 18:35:42 -138.537381 0.0993 BFGS: 109 18:35:42 -138.541144 0.0977 BFGS: 110 18:35:43 -138.549678 0.0935 BFGS: 111 18:35:43 -138.560714 0.0952 BFGS: 112 18:35:43 -138.568935 0.0966 BFGS: 113 18:35:43 -138.573761 0.0834 BFGS: 114 18:35:43 -138.576051 0.0819 BFGS: 115 18:35:43 -138.577939 0.0788 BFGS: 116 18:35:43 -138.575150 0.0799 BFGS: 117 18:35:43 -138.574380 0.0810 BFGS: 118 18:35:43 -138.577235 0.0788 BFGS: 119 18:35:43 -138.587683 0.0819 BFGS: 120 18:35:43 -138.592896 0.0957 BFGS: 121 18:35:43 -138.596426 0.0942 BFGS: 122 18:35:44 -138.610549 0.0817 BFGS: 123 18:35:44 -138.617202 0.0683 BFGS: 124 18:35:44 -138.621735 0.0628 BFGS: 125 18:35:44 -138.628391 0.0667 BFGS: 126 18:35:44 -138.627566 0.0663 BFGS: 127 18:35:44 -138.627322 0.0711 BFGS: 128 18:35:44 -138.625449 0.0724 BFGS: 129 18:35:44 -138.622763 0.0555 BFGS: 130 18:35:44 -138.623951 0.0476 BFGS: 131 18:35:44 -138.625076 0.0470 BFGS: 132 18:35:44 -138.625959 0.0450 BFGS: 133 18:35:45 -138.626701 0.0429 BFGS: 134 18:35:45 -138.627778 0.0450 BFGS: 135 18:35:45 -138.633067 0.0648 BFGS: 136 18:35:45 -138.634680 0.0897 BFGS: 137 18:35:45 -138.638434 0.1083 BFGS: 138 18:35:45 -138.646949 0.1106 BFGS: 139 18:35:45 -138.653468 0.1019 BFGS: 140 18:35:45 -138.672393 0.0820 BFGS: 141 18:35:45 -138.677633 0.0713 BFGS: 142 18:35:45 -138.687010 0.0553 BFGS: 143 18:35:45 -138.698602 0.0545 BFGS: 144 18:35:46 -138.696273 0.0546 BFGS: 145 18:35:46 -138.701234 0.0660 BFGS: 146 18:35:46 -138.704067 0.0804 BFGS: 147 18:35:46 -138.709268 0.0916 BFGS: 148 18:35:46 -138.714269 0.1057 BFGS: 149 18:35:46 -138.721341 0.1016 BFGS: 150 18:35:46 -138.722381 0.0663 BFGS: 151 18:35:46 -138.723947 0.0382 BFGS: 152 18:35:46 -138.724598 0.0428 BFGS: 153 18:35:46 -138.724987 0.0413 BFGS: 154 18:35:47 -138.725835 0.0387 BFGS: 155 18:35:47 -138.732614 0.0475 BFGS: 156 18:35:47 -138.734667 0.0538 BFGS: 157 18:35:47 -138.738246 0.0552 BFGS: 158 18:35:47 -138.741435 0.0524 BFGS: 159 18:35:47 -138.744456 0.0410 BFGS: 160 18:35:47 -138.745257 0.0366 BFGS: 161 18:35:47 -138.745759 0.0385 BFGS: 162 18:35:47 -138.746074 0.0380 BFGS: 163 18:35:47 -138.746862 0.0351 BFGS: 164 18:35:47 -138.746549 0.0485 BFGS: 165 18:35:48 -138.747904 0.0505 BFGS: 166 18:35:48 -138.749074 0.0497 BFGS: 167 18:35:48 -138.750238 0.0534 BFGS: 168 18:35:48 -138.749259 0.0537 BFGS: 169 18:35:48 -138.750623 0.0575 BFGS: 170 18:35:48 -138.752197 0.0671 BFGS: 171 18:35:48 -138.751184 0.0731 BFGS: 172 18:35:48 -138.752940 0.0726 BFGS: 173 18:35:48 -138.756408 0.0658 BFGS: 174 18:35:48 -138.760489 0.0449 BFGS: 175 18:35:48 -138.761188 0.0342 BFGS: 176 18:35:49 -138.761765 0.0311 BFGS: 177 18:35:49 -138.762365 0.0359 BFGS: 178 18:35:49 -138.763154 0.0450 BFGS: 179 18:35:49 -138.764691 0.0520 BFGS: 180 18:35:49 -138.766342 0.0546 BFGS: 181 18:35:49 -138.767976 0.0603 BFGS: 182 18:35:49 -138.766367 0.0622 BFGS: 183 18:35:49 -138.767811 0.0621 BFGS: 184 18:35:49 -138.764562 0.0579 BFGS: 185 18:35:49 -138.765841 0.0518 BFGS: 186 18:35:50 -138.766502 0.0480 BFGS: 187 18:35:50 -138.767574 0.0398 BFGS: 188 18:35:50 -138.768679 0.0305 BFGS: 189 18:35:50 -138.769438 0.0230 BFGS: 190 18:35:50 -138.777557 0.0223 BFGS: 191 18:35:50 -138.777884 0.0247 BFGS: 192 18:35:50 -138.778120 0.0260 BFGS: 193 18:35:50 -138.784594 0.0290 BFGS: 194 18:35:50 -138.785694 0.0353 BFGS: 195 18:35:50 -138.787231 0.0352 BFGS: 196 18:35:51 -138.788075 0.0271 BFGS: 197 18:35:51 -138.785849 0.0151 BFGS: 198 18:35:51 -138.785930 0.0170 BFGS: 199 18:35:51 -138.785968 0.0170 BFGS: 200 18:35:51 -138.786032 0.0165 BFGS: 201 18:35:51 -138.786104 0.0158 BFGS: 202 18:35:51 -138.786259 0.0177 BFGS: 203 18:35:51 -138.786524 0.0233 BFGS: 204 18:35:51 -138.786952 0.0249 BFGS: 205 18:35:51 -138.787398 0.0181 BFGS: 206 18:35:52 -138.787638 0.0125 BFGS: 207 18:35:52 -138.787690 0.0136 BFGS: 208 18:35:52 -138.787702 0.0139 BFGS: 209 18:35:52 -138.787717 0.0140 BFGS: 210 18:35:52 -138.787748 0.0138 BFGS: 211 18:35:52 -138.787817 0.0132 BFGS: 212 18:35:52 -138.787976 0.0172 BFGS: 213 18:35:52 -138.788337 0.0274 BFGS: 214 18:35:52 -138.788922 0.0358 BFGS: 215 18:35:52 -138.787876 0.0391 BFGS: 216 18:35:53 -138.788547 0.0384 BFGS: 217 18:35:53 -138.789242 0.0356 BFGS: 218 18:35:53 -138.797171 0.0281 BFGS: 219 18:35:53 -138.797701 0.0237 BFGS: 220 18:35:53 -138.783749 0.0171 BFGS: 221 18:35:53 -138.783889 0.0098 BFGS: 222 18:35:53 -138.783982 0.0033 BFGS: 223 18:35:53 -138.783988 0.0027 BFGS: 224 18:35:53 -138.783992 0.0024 BFGS: 225 18:35:53 -138.783995 0.0024 BFGS: 226 18:35:53 -138.784007 0.0029 BFGS: 227 18:35:54 -138.784022 0.0046 BFGS: 228 18:35:54 -138.784055 0.0068 BFGS: 229 18:35:54 -138.786173 0.0081 BFGS: 230 18:35:54 -138.778127 0.0062 BFGS: 231 18:35:54 -138.778149 0.0037 BFGS: 232 18:35:54 -138.778152 0.0015 BFGS: 233 18:35:54 -138.778153 0.0013 BFGS: 234 18:35:54 -138.778152 0.0003 BFGS: 235 18:35:54 -138.778152 0.0002 BFGS: 236 18:35:54 -138.778152 0.0001 BFGS: 237 18:35:55 -138.778152 0.0000 BFGS: 238 18:35:55 -138.778152 0.0000 BFGS: 239 18:35:55 -138.778152 0.0000 BFGS: 240 18:35:55 -138.778152 0.0000 BFGS: 241 18:35:55 -138.778152 0.0000 BFGS: 242 18:35:55 -138.778152 0.0000 BFGS: 243 18:35:55 -138.778152 0.0000 BFGS: 244 18:35:55 -138.778152 0.0000 BFGS: 245 18:35:55 -138.778152 0.0000 BFGS: 246 18:35:55 -138.778152 0.0000 BFGS: 247 18:35:56 -138.778152 0.0000 BFGS: 248 18:35:56 -138.778152 0.0000 Minimization converged after 248 steps. Maximum force component: 5.179236911333874e-09 eV/Angstrom Maximum stress component: 1.8981227755938508e-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 = [[0.84753107 0.5119032 0.94936134] [0.65246893 0.4880968 0.44936134] [0.15246893 0.0119032 0.55063866] [0.34753107 0.9880968 0.05063866] [0.7808876 0.6908533 0.16038327] [0.7191124 0.3091467 0.66038327] [0.2191124 0.1908533 0.33961673] [0.2808876 0.8091467 0.83961673] [0.42253123 0.30421314 0.78145023] [0.07746877 0.69578686 0.28145023] [0.57746877 0.80421314 0.71854977] [0.92253123 0.19578686 0.21854977] [0.32452049 0.48551523 0.5862542 ] [0.17547951 0.51448477 0.0862542 ] [0.67547951 0.98551523 0.9137458 ] [0.82452049 0.01448477 0.4137458 ] [0.43481346 0.65554111 0.27688721] [0.06518654 0.34445889 0.77688721] [0.56518654 0.15554111 0.22311279] [0.93481346 0.84445889 0.72311279] [0.46039843 0.91532528 0.46722527] [0.03960157 0.08467472 0.96722527] [0.53960157 0.41532528 0.03277473] [0.96039843 0.58467472 0.53277473] [0.74351658 0.63159484 0.02371549] [0.75648342 0.36840516 0.52371549] [0.25648342 0.13159484 0.47628451] [0.24351658 0.86840516 0.97628451] [0.39758528 0.52053669 0.71052385] [0.10241472 0.47946331 0.21052385] [0.60241472 0.02053669 0.78947615] [0.89758528 0.97946331 0.28947615] [0.52562919 0.8023757 0.35351069] [0.97437081 0.1976243 0.85351069] [0.47437081 0.3023757 0.14648931] [0.02562919 0.6976243 0.64648931]] cellpar = Cell([6.998665925253926, 3.989062782402344, 6.947278459552006]) forces = [[-1.61219775e-09 -3.94100214e-10 4.27228988e-10] [ 1.61219775e-09 3.94100214e-10 4.27228988e-10] [ 1.61219775e-09 -3.94100214e-10 -4.27228988e-10] [-1.61219775e-09 3.94100214e-10 -4.27228988e-10] [ 2.51690523e-09 3.05768500e-09 5.01868120e-09] [-2.51690523e-09 -3.05768500e-09 5.01868120e-09] [-2.51690523e-09 3.05768500e-09 -5.01868120e-09] [ 2.51690523e-09 -3.05768500e-09 -5.01868120e-09] [ 2.94940253e-09 -1.07511957e-10 2.75242238e-10] [-2.94940253e-09 1.07511957e-10 2.75242238e-10] [-2.94940253e-09 -1.07511957e-10 -2.75242238e-10] [ 2.94940253e-09 1.07511957e-10 -2.75242238e-10] [-1.32607863e-09 7.41279688e-10 -1.44724612e-09] [ 1.32607863e-09 -7.41279688e-10 -1.44724612e-09] [ 1.32607863e-09 7.41279688e-10 1.44724612e-09] [-1.32607863e-09 -7.41279688e-10 1.44724612e-09] [ 1.90371398e-09 7.93698935e-10 2.52595468e-09] [-1.90371398e-09 -7.93698935e-10 2.52595468e-09] [-1.90371398e-09 7.93698935e-10 -2.52595468e-09] [ 1.90371398e-09 -7.93698935e-10 -2.52595468e-09] [ 1.12582345e-09 -1.66946443e-09 -2.62973530e-09] [-1.12582345e-09 1.66946443e-09 -2.62973530e-09] [-1.12582345e-09 -1.66946443e-09 2.62973530e-09] [ 1.12582345e-09 1.66946443e-09 2.62973530e-09] [ 3.65268668e-09 6.40358062e-10 -2.56858991e-09] [-3.65268668e-09 -6.40358062e-10 -2.56858991e-09] [-3.65268668e-09 6.40358062e-10 2.56858991e-09] [ 3.65268668e-09 -6.40358062e-10 2.56858991e-09] [ 2.23783708e-09 1.96350140e-09 5.17923691e-09] [-2.23783708e-09 -1.96350140e-09 5.17923691e-09] [-2.23783708e-09 1.96350140e-09 -5.17923691e-09] [ 2.23783708e-09 -1.96350140e-09 -5.17923691e-09] [ 4.36534522e-10 -1.50761446e-09 1.26998026e-09] [-4.36534522e-10 1.50761446e-09 1.26998026e-09] [-4.36534522e-10 -1.50761446e-09 -1.26998026e-09] [ 4.36534522e-10 1.50761446e-09 -1.26998026e-09]] stress = [1.30809406e-10 1.89812278e-10 1.63627556e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8192548102474166 =============================================== ==== 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 18:35:59 -135.260146 1.0146 BFGS: 1 18:35:59 -135.495091 0.6125 BFGS: 2 18:35:59 -135.773996 0.4090 BFGS: 3 18:35:59 -135.837607 0.2759 BFGS: 4 18:35:59 -135.862106 0.3412 BFGS: 5 18:35:59 -135.874042 0.3727 BFGS: 6 18:35:59 -135.900826 0.4207 BFGS: 7 18:35:59 -135.952210 0.4654 BFGS: 8 18:35:59 -135.993211 0.4844 BFGS: 9 18:35:59 -136.041311 0.5917 BFGS: 10 18:35:59 -136.087790 0.7051 BFGS: 11 18:35:59 -136.142153 0.7525 BFGS: 12 18:35:59 -136.203165 0.7309 BFGS: 13 18:35:59 -136.271179 0.6689 BFGS: 14 18:35:59 -136.333349 0.5986 BFGS: 15 18:36:00 -136.394813 0.5329 BFGS: 16 18:36:00 -136.447738 0.4910 BFGS: 17 18:36:00 -136.496515 0.4525 BFGS: 18 18:36:00 -136.544250 0.4095 BFGS: 19 18:36:00 -136.585826 0.3811 BFGS: 20 18:36:00 -136.634994 0.3712 BFGS: 21 18:36:00 -136.683955 0.3700 BFGS: 22 18:36:00 -136.720855 0.3727 BFGS: 23 18:36:00 -136.765423 0.3760 BFGS: 24 18:36:00 -136.802562 0.3805 BFGS: 25 18:36:00 -136.844076 0.3842 BFGS: 26 18:36:00 -136.886827 0.3905 BFGS: 27 18:36:00 -136.933976 0.3885 BFGS: 28 18:36:01 -136.968264 0.3893 BFGS: 29 18:36:01 -136.997446 0.3888 BFGS: 30 18:36:01 -137.029809 0.3882 BFGS: 31 18:36:01 -137.065216 0.3854 BFGS: 32 18:36:01 -137.103003 0.3827 BFGS: 33 18:36:01 -137.136432 0.3799 BFGS: 34 18:36:01 -137.174980 0.3737 BFGS: 35 18:36:01 -137.209771 0.3695 BFGS: 36 18:36:01 -137.236146 0.3634 BFGS: 37 18:36:01 -137.267105 0.3570 BFGS: 38 18:36:01 -137.294010 0.3491 BFGS: 39 18:36:01 -137.327279 0.3436 BFGS: 40 18:36:01 -137.362108 0.3335 BFGS: 41 18:36:02 -137.385761 0.3284 BFGS: 42 18:36:02 -137.411451 0.3262 BFGS: 43 18:36:02 -137.436168 0.3225 BFGS: 44 18:36:02 -137.459039 0.3165 BFGS: 45 18:36:02 -137.486436 0.3073 BFGS: 46 18:36:02 -137.514476 0.2935 BFGS: 47 18:36:02 -137.536355 0.2735 BFGS: 48 18:36:02 -137.557745 0.2452 BFGS: 49 18:36:02 -137.586013 0.2385 BFGS: 50 18:36:02 -137.607286 0.2399 BFGS: 51 18:36:02 -137.636614 0.2731 BFGS: 52 18:36:02 -137.659339 0.3094 BFGS: 53 18:36:03 -137.690142 0.2891 BFGS: 54 18:36:03 -137.722848 0.1747 BFGS: 55 18:36:03 -137.736151 0.2407 BFGS: 56 18:36:03 -137.753518 0.2642 BFGS: 57 18:36:03 -137.770792 0.2441 BFGS: 58 18:36:03 -137.786937 0.2245 BFGS: 59 18:36:03 -137.808073 0.1932 BFGS: 60 18:36:03 -137.828829 0.1511 BFGS: 61 18:36:03 -137.847646 0.2758 BFGS: 62 18:36:03 -137.865395 0.3175 BFGS: 63 18:36:03 -137.888449 0.2984 BFGS: 64 18:36:03 -137.901222 0.2633 BFGS: 65 18:36:04 -137.915812 0.2175 BFGS: 66 18:36:04 -137.931247 0.1876 BFGS: 67 18:36:04 -137.941657 0.1895 BFGS: 68 18:36:04 -137.951594 0.1878 BFGS: 69 18:36:04 -137.965917 0.1836 BFGS: 70 18:36:04 -137.977739 0.1773 BFGS: 71 18:36:04 -137.993567 0.1721 BFGS: 72 18:36:04 -138.003093 0.1627 BFGS: 73 18:36:04 -138.022537 0.1829 BFGS: 74 18:36:04 -138.040455 0.2018 BFGS: 75 18:36:04 -138.057452 0.2131 BFGS: 76 18:36:04 -138.073320 0.2227 BFGS: 77 18:36:05 -138.098171 0.2244 BFGS: 78 18:36:05 -138.107119 0.2190 BFGS: 79 18:36:05 -138.118966 0.1979 BFGS: 80 18:36:05 -138.127768 0.1678 BFGS: 81 18:36:05 -138.134416 0.1333 BFGS: 82 18:36:05 -138.139642 0.1050 BFGS: 83 18:36:05 -138.146671 0.0890 BFGS: 84 18:36:05 -138.147526 0.1215 BFGS: 85 18:36:05 -138.138937 0.1492 BFGS: 86 18:36:05 -138.140603 0.1479 BFGS: 87 18:36:05 -138.146148 0.1154 BFGS: 88 18:36:05 -138.167348 0.1156 BFGS: 89 18:36:06 -138.177175 0.1049 BFGS: 90 18:36:06 -138.183676 0.0833 BFGS: 91 18:36:06 -138.192793 0.0962 BFGS: 92 18:36:06 -138.197588 0.0938 BFGS: 93 18:36:06 -138.199016 0.0866 BFGS: 94 18:36:06 -138.211160 0.1012 BFGS: 95 18:36:06 -138.216132 0.1125 BFGS: 96 18:36:06 -138.220817 0.0858 BFGS: 97 18:36:06 -138.235397 0.1055 BFGS: 98 18:36:06 -138.232503 0.1205 BFGS: 99 18:36:06 -138.235052 0.1011 BFGS: 100 18:36:06 -138.237062 0.0776 BFGS: 101 18:36:07 -138.235749 0.0873 BFGS: 102 18:36:07 -138.237707 0.0801 BFGS: 103 18:36:07 -138.239465 0.0706 BFGS: 104 18:36:07 -138.241164 0.0698 BFGS: 105 18:36:07 -138.242802 0.0945 BFGS: 106 18:36:07 -138.244803 0.0941 BFGS: 107 18:36:07 -138.247676 0.1038 BFGS: 108 18:36:07 -138.255065 0.1228 BFGS: 109 18:36:07 -138.258675 0.1213 BFGS: 110 18:36:07 -138.263866 0.1080 BFGS: 111 18:36:07 -138.276317 0.1040 BFGS: 112 18:36:08 -138.279779 0.0973 BFGS: 113 18:36:08 -138.292792 0.0827 BFGS: 114 18:36:08 -138.302074 0.0842 BFGS: 115 18:36:08 -138.304924 0.0895 BFGS: 116 18:36:08 -138.308721 0.0835 BFGS: 117 18:36:08 -138.312813 0.0709 BFGS: 118 18:36:08 -138.314492 0.0774 BFGS: 119 18:36:08 -138.316048 0.0798 BFGS: 120 18:36:08 -138.317833 0.0782 BFGS: 121 18:36:08 -138.320133 0.0910 BFGS: 122 18:36:08 -138.323826 0.1249 BFGS: 123 18:36:08 -138.330986 0.1424 BFGS: 124 18:36:09 -138.344724 0.1517 BFGS: 125 18:36:09 -138.352709 0.1555 BFGS: 126 18:36:09 -138.356474 0.1573 BFGS: 127 18:36:09 -138.360915 0.1577 BFGS: 128 18:36:09 -138.363865 0.1559 BFGS: 129 18:36:09 -138.365911 0.1533 BFGS: 130 18:36:09 -138.370905 0.1490 BFGS: 131 18:36:09 -138.384114 0.1422 BFGS: 132 18:36:09 -138.386260 0.1338 BFGS: 133 18:36:09 -138.385118 0.1247 BFGS: 134 18:36:09 -138.385744 0.1142 BFGS: 135 18:36:10 -138.390018 0.1000 BFGS: 136 18:36:10 -138.393265 0.0820 BFGS: 137 18:36:10 -138.393569 0.0770 BFGS: 138 18:36:10 -138.396662 0.0763 BFGS: 139 18:36:10 -138.399316 0.0709 BFGS: 140 18:36:10 -138.397959 0.0779 BFGS: 141 18:36:10 -138.401814 0.0887 BFGS: 142 18:36:10 -138.404771 0.1023 BFGS: 143 18:36:10 -138.408065 0.1132 BFGS: 144 18:36:10 -138.410290 0.1193 BFGS: 145 18:36:10 -138.418589 0.1215 BFGS: 146 18:36:11 -138.422686 0.1208 BFGS: 147 18:36:11 -138.428913 0.1164 BFGS: 148 18:36:11 -138.448766 0.1056 BFGS: 149 18:36:11 -138.452597 0.0998 BFGS: 150 18:36:11 -138.454806 0.0985 BFGS: 151 18:36:11 -138.459765 0.0934 BFGS: 152 18:36:11 -138.464788 0.0893 BFGS: 153 18:36:11 -138.471123 0.0781 BFGS: 154 18:36:11 -138.475662 0.0739 BFGS: 155 18:36:11 -138.479839 0.0805 BFGS: 156 18:36:11 -138.474924 0.0926 BFGS: 157 18:36:12 -138.485779 0.1088 BFGS: 158 18:36:12 -138.497086 0.1384 BFGS: 159 18:36:12 -138.504998 0.1553 BFGS: 160 18:36:12 -138.511432 0.1651 BFGS: 161 18:36:12 -138.520971 0.1686 BFGS: 162 18:36:12 -138.533152 0.1691 BFGS: 163 18:36:12 -138.541121 0.1668 BFGS: 164 18:36:12 -138.557356 0.1655 BFGS: 165 18:36:12 -138.564111 0.1597 BFGS: 166 18:36:12 -138.580115 0.1520 BFGS: 167 18:36:12 -138.587784 0.1444 BFGS: 168 18:36:13 -138.598529 0.1354 BFGS: 169 18:36:13 -138.604974 0.1273 BFGS: 170 18:36:13 -138.611436 0.1173 BFGS: 171 18:36:13 -138.620670 0.1059 BFGS: 172 18:36:13 -138.625787 0.0968 BFGS: 173 18:36:13 -138.629588 0.0899 BFGS: 174 18:36:13 -138.633963 0.0837 BFGS: 175 18:36:13 -138.637905 0.0787 BFGS: 176 18:36:13 -138.645566 0.0741 BFGS: 177 18:36:13 -138.648756 0.0705 BFGS: 178 18:36:13 -138.655035 0.0718 BFGS: 179 18:36:13 -138.658559 0.0760 BFGS: 180 18:36:14 -138.659787 0.0818 BFGS: 181 18:36:14 -138.658460 0.0880 BFGS: 182 18:36:14 -138.660381 0.0929 BFGS: 183 18:36:14 -138.673128 0.0988 BFGS: 184 18:36:14 -138.667755 0.1016 BFGS: 185 18:36:14 -138.673508 0.1049 BFGS: 186 18:36:14 -138.678619 0.1089 BFGS: 187 18:36:14 -138.695959 0.1402 BFGS: 188 18:36:14 -138.701742 0.1432 BFGS: 189 18:36:14 -138.718586 0.2034 BFGS: 190 18:36:14 -138.721981 0.0869 BFGS: 191 18:36:15 -138.727570 0.0701 BFGS: 192 18:36:15 -138.730108 0.0407 BFGS: 193 18:36:15 -138.716715 0.0510 BFGS: 194 18:36:15 -138.717033 0.0331 BFGS: 195 18:36:15 -138.717515 0.0312 BFGS: 196 18:36:15 -138.717738 0.0375 BFGS: 197 18:36:15 -138.718389 0.0389 BFGS: 198 18:36:15 -138.718133 0.0510 BFGS: 199 18:36:15 -138.725178 0.0835 BFGS: 200 18:36:15 -138.738076 0.0981 BFGS: 201 18:36:15 -138.740920 0.0795 BFGS: 202 18:36:16 -138.734805 0.0639 BFGS: 203 18:36:16 -138.736346 0.0442 BFGS: 204 18:36:16 -138.731040 0.0428 BFGS: 205 18:36:16 -138.731344 0.0355 BFGS: 206 18:36:16 -138.731903 0.0321 BFGS: 207 18:36:16 -138.731281 0.0326 BFGS: 208 18:36:16 -138.736550 0.0333 BFGS: 209 18:36:16 -138.737278 0.0390 BFGS: 210 18:36:16 -138.737929 0.0342 BFGS: 211 18:36:16 -138.739616 0.0346 BFGS: 212 18:36:16 -138.737927 0.0380 BFGS: 213 18:36:17 -138.739074 0.0384 BFGS: 214 18:36:17 -138.739692 0.0342 BFGS: 215 18:36:17 -138.742056 0.0310 BFGS: 216 18:36:17 -138.742767 0.0283 BFGS: 217 18:36:17 -138.743011 0.0165 BFGS: 218 18:36:17 -138.743209 0.0179 BFGS: 219 18:36:17 -138.740107 0.0219 BFGS: 220 18:36:17 -138.734781 0.0310 BFGS: 221 18:36:17 -138.737802 0.0257 BFGS: 222 18:36:17 -138.737010 0.0192 BFGS: 223 18:36:17 -138.738813 0.0267 BFGS: 224 18:36:18 -138.744749 0.0318 BFGS: 225 18:36:18 -138.744976 0.0265 BFGS: 226 18:36:18 -138.745116 0.0173 BFGS: 227 18:36:18 -138.745255 0.0087 BFGS: 228 18:36:18 -138.745313 0.0069 BFGS: 229 18:36:18 -138.745344 0.0062 BFGS: 230 18:36:18 -138.745363 0.0061 BFGS: 231 18:36:18 -138.745151 0.0060 BFGS: 232 18:36:18 -138.745179 0.0079 BFGS: 233 18:36:18 -138.743809 0.0108 BFGS: 234 18:36:19 -138.749356 0.0176 BFGS: 235 18:36:19 -138.749446 0.0190 BFGS: 236 18:36:19 -138.749690 0.0136 BFGS: 237 18:36:19 -138.748350 0.0162 BFGS: 238 18:36:19 -138.748464 0.0146 BFGS: 239 18:36:19 -138.754960 0.0068 BFGS: 240 18:36:19 -138.754981 0.0077 BFGS: 241 18:36:19 -138.754994 0.0077 BFGS: 242 18:36:19 -138.754999 0.0078 BFGS: 243 18:36:19 -138.755002 0.0079 BFGS: 244 18:36:19 -138.755006 0.0080 BFGS: 245 18:36:20 -138.754999 0.0072 BFGS: 246 18:36:20 -138.755020 0.0072 BFGS: 247 18:36:20 -138.755118 0.0082 BFGS: 248 18:36:20 -138.755211 0.0084 BFGS: 249 18:36:20 -138.755871 0.0097 BFGS: 250 18:36:20 -138.756168 0.0120 BFGS: 251 18:36:20 -138.761769 0.0099 BFGS: 252 18:36:20 -138.761952 0.0119 BFGS: 253 18:36:20 -138.764288 0.0129 BFGS: 254 18:36:20 -138.764351 0.0136 BFGS: 255 18:36:20 -138.764418 0.0112 BFGS: 256 18:36:21 -138.764496 0.0086 BFGS: 257 18:36:21 -138.764534 0.0086 BFGS: 258 18:36:21 -138.764619 0.0120 BFGS: 259 18:36:21 -138.766712 0.0153 BFGS: 260 18:36:21 -138.767677 0.0134 BFGS: 261 18:36:21 -138.767897 0.0120 BFGS: 262 18:36:21 -138.768010 0.0113 BFGS: 263 18:36:21 -138.768216 0.0140 BFGS: 264 18:36:21 -138.768320 0.0118 BFGS: 265 18:36:21 -138.768429 0.0067 BFGS: 266 18:36:22 -138.768558 0.0087 BFGS: 267 18:36:22 -138.768640 0.0093 BFGS: 268 18:36:22 -138.768710 0.0061 BFGS: 269 18:36:22 -138.770980 0.0031 BFGS: 270 18:36:22 -138.771009 0.0086 BFGS: 271 18:36:22 -138.771025 0.0042 BFGS: 272 18:36:22 -138.771027 0.0024 BFGS: 273 18:36:22 -138.771028 0.0009 BFGS: 274 18:36:22 -138.771029 0.0004 BFGS: 275 18:36:22 -138.771030 0.0001 BFGS: 276 18:36:23 -138.771030 0.0000 BFGS: 277 18:36:23 -138.771030 0.0000 BFGS: 278 18:36:23 -138.771030 0.0000 BFGS: 279 18:36:23 -138.771030 0.0000 BFGS: 280 18:36:23 -138.771030 0.0000 BFGS: 281 18:36:23 -138.771030 0.0000 BFGS: 282 18:36:23 -138.771030 0.0000 BFGS: 283 18:36:23 -138.771030 0.0000 BFGS: 284 18:36:23 -138.771030 0.0000 BFGS: 285 18:36:23 -138.771030 0.0000 Minimization converged after 285 steps. Maximum force component: 3.68073346664811e-09 eV/Angstrom Maximum stress component: 3.835388214256922e-11 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 = [[8.25272039e-02 6.69516191e-01 2.55548337e-01] [4.17472796e-01 3.30483809e-01 7.55548337e-01] [9.17472796e-01 1.69516191e-01 2.44451663e-01] [5.82527204e-01 8.30483809e-01 7.44451663e-01] [6.01162940e-02 9.00628196e-01 7.83235443e-02] [4.39883706e-01 9.93718044e-02 5.78323544e-01] [9.39883706e-01 4.00628196e-01 4.21676456e-01] [5.60116294e-01 5.99371804e-01 9.21676456e-01] [6.75853853e-01 5.36652721e-01 4.38581070e-01] [8.24146147e-01 4.63347279e-01 9.38581070e-01] [3.24146147e-01 3.66527213e-02 6.14189300e-02] [1.75853853e-01 9.63347279e-01 5.61418930e-01] [5.81915260e-01 3.27825237e-01 2.69362598e-01] [9.18084740e-01 6.72174763e-01 7.69362598e-01] [4.18084740e-01 8.27825237e-01 2.30637402e-01] [8.19152599e-02 1.72174763e-01 7.30637402e-01] [7.05647135e-01 2.10958294e-01 8.05778083e-01] [7.94352865e-01 7.89041706e-01 3.05778083e-01] [2.94352865e-01 7.10958294e-01 6.94221917e-01] [2.05647135e-01 2.89041706e-01 1.94221917e-01] [8.26368941e-01 9.97120904e-01 7.50227895e-01] [6.73631059e-01 2.87909619e-03 2.50227895e-01] [1.73631059e-01 4.97120904e-01 7.49772105e-01] [3.26368941e-01 5.02879096e-01 2.49772105e-01] [3.29061022e-04 7.66369435e-01 1.32519008e-01] [4.99670939e-01 2.33630565e-01 6.32519008e-01] [9.99670939e-01 2.66369435e-01 3.67480992e-01] [5.00329061e-01 7.33630565e-01 8.67480992e-01] [6.52835297e-01 4.56763329e-01 2.26272060e-01] [8.47164703e-01 5.43236671e-01 7.26272060e-01] [3.47164703e-01 9.56763329e-01 2.73727940e-01] [1.52835297e-01 4.32366714e-02 7.73727940e-01] [7.82856556e-01 1.03365067e-01 9.17016677e-01] [7.17143444e-01 8.96634933e-01 4.17016677e-01] [2.17143444e-01 6.03365067e-01 5.82983323e-01] [2.82856556e-01 3.96634933e-01 8.29833232e-02]] cellpar = Cell([7.359383066361702, 6.59913037900882, 3.9630839511996756]) forces = [[ 8.08251516e-10 -8.02992063e-10 1.95449765e-09] [-8.08251516e-10 8.02992063e-10 1.95449765e-09] [-8.08251516e-10 -8.02992063e-10 -1.95449765e-09] [ 8.08251516e-10 8.02992063e-10 -1.95449765e-09] [-1.76868242e-09 7.51978774e-10 -9.96789073e-12] [ 1.76868242e-09 -7.51978774e-10 -9.96789073e-12] [ 1.76868242e-09 7.51978774e-10 9.96789073e-12] [-1.76868242e-09 -7.51978774e-10 9.96789073e-12] [-2.86462479e-10 1.46425389e-09 2.15820161e-10] [ 2.86462479e-10 -1.46425389e-09 2.15820161e-10] [ 2.86462479e-10 1.46425389e-09 -2.15820161e-10] [-2.86462479e-10 -1.46425389e-09 -2.15820161e-10] [-1.34347399e-10 -7.75783389e-10 -3.49056310e-10] [ 1.34347399e-10 7.75783389e-10 -3.49056310e-10] [ 1.34347399e-10 -7.75783389e-10 3.49056310e-10] [-1.34347399e-10 7.75783389e-10 3.49056310e-10] [-9.69901660e-10 1.10594950e-10 -8.08479703e-10] [ 9.69901660e-10 -1.10594950e-10 -8.08479703e-10] [ 9.69901660e-10 1.10594950e-10 8.08479703e-10] [-9.69901660e-10 -1.10594950e-10 8.08479703e-10] [ 1.77348655e-09 -2.64388280e-09 -1.44106956e-09] [-1.77348655e-09 2.64388280e-09 -1.44106956e-09] [-1.77348655e-09 -2.64388280e-09 1.44106956e-09] [ 1.77348655e-09 2.64388280e-09 1.44106956e-09] [ 6.41424420e-10 -2.22130574e-09 6.05720105e-10] [-6.41424420e-10 2.22130574e-09 6.05720105e-10] [-6.41424420e-10 -2.22130574e-09 -6.05720105e-10] [ 6.41424420e-10 2.22130574e-09 -6.05720105e-10] [ 3.19558279e-10 2.91165920e-11 9.04764825e-10] [-3.19558279e-10 -2.91165920e-11 9.04764825e-10] [-3.19558279e-10 2.91165920e-11 -9.04764825e-10] [ 3.19558279e-10 -2.91165920e-11 -9.04764825e-10] [ 1.76897233e-10 3.68073347e-09 3.65595888e-09] [-1.76897233e-10 -3.68073347e-09 3.65595888e-09] [-1.76897233e-10 3.68073347e-09 -3.65595888e-09] [ 1.76897233e-10 -3.68073347e-09 -3.65595888e-09]] stress = [ 3.83538821e-11 8.91969654e-12 -2.42656643e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.819056974137491 =============================================== 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