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 17:03:54 -135.345862 0.978367 BFGS: 1 17:03:55 -135.509723 0.592777 BFGS: 2 17:03:56 -135.721288 0.395663 BFGS: 3 17:03:57 -135.788686 0.355350 BFGS: 4 17:03:58 -135.832339 0.357502 BFGS: 5 17:03:59 -135.867311 0.398471 BFGS: 6 17:04:00 -135.910692 0.453913 BFGS: 7 17:04:01 -135.954294 0.376460 BFGS: 8 17:04:02 -136.023741 0.284480 BFGS: 9 17:04:02 -136.057162 0.241685 BFGS: 10 17:04:03 -136.095728 0.282087 BFGS: 11 17:04:04 -136.135091 0.309577 BFGS: 12 17:04:05 -136.170705 0.340186 BFGS: 13 17:04:06 -136.207435 0.355842 BFGS: 14 17:04:07 -136.241907 0.331616 BFGS: 15 17:04:07 -136.280386 0.305650 BFGS: 16 17:04:08 -136.313940 0.321555 BFGS: 17 17:04:09 -136.348813 0.337397 BFGS: 18 17:04:09 -136.391531 0.357864 BFGS: 19 17:04:10 -136.426744 0.373492 BFGS: 20 17:04:11 -136.467028 0.383980 BFGS: 21 17:04:13 -136.515513 0.388616 BFGS: 22 17:04:14 -136.552896 0.402780 BFGS: 23 17:04:15 -136.609778 0.466674 BFGS: 24 17:04:16 -136.653730 0.510519 BFGS: 25 17:04:16 -136.701748 0.534743 BFGS: 26 17:04:17 -136.752262 0.546951 BFGS: 27 17:04:18 -136.796228 0.552469 BFGS: 28 17:04:19 -136.835563 0.550082 BFGS: 29 17:04:19 -136.881506 0.544108 BFGS: 30 17:04:20 -136.931905 0.540206 BFGS: 31 17:04:20 -136.977224 0.532607 BFGS: 32 17:04:21 -137.032003 0.524125 BFGS: 33 17:04:21 -137.083384 0.516931 BFGS: 34 17:04:22 -137.121271 0.508701 BFGS: 35 17:04:22 -137.161238 0.496129 BFGS: 36 17:04:23 -137.225057 0.486324 BFGS: 37 17:04:23 -137.279178 0.483302 BFGS: 38 17:04:23 -137.320978 0.473435 BFGS: 39 17:04:23 -137.363748 0.461414 BFGS: 40 17:04:23 -137.402493 0.445520 BFGS: 41 17:04:23 -137.444480 0.441454 BFGS: 42 17:04:23 -137.475737 0.436729 BFGS: 43 17:04:23 -137.514303 0.426378 BFGS: 44 17:04:23 -137.552531 0.413940 BFGS: 45 17:04:24 -137.582540 0.398517 BFGS: 46 17:04:24 -137.613391 0.380196 BFGS: 47 17:04:24 -137.639025 0.361013 BFGS: 48 17:04:25 -137.674084 0.339648 BFGS: 49 17:04:25 -137.697497 0.320176 BFGS: 50 17:04:26 -137.720255 0.299559 BFGS: 51 17:04:27 -137.741690 0.279506 BFGS: 52 17:04:27 -137.762243 0.259472 BFGS: 53 17:04:28 -137.781830 0.248793 BFGS: 54 17:04:29 -137.806189 0.245237 BFGS: 55 17:04:30 -137.824035 0.241513 BFGS: 56 17:04:31 -137.843427 0.237277 BFGS: 57 17:04:31 -137.867877 0.230591 BFGS: 58 17:04:31 -137.889868 0.224362 BFGS: 59 17:04:32 -137.910941 0.211701 BFGS: 60 17:04:32 -137.926236 0.193649 BFGS: 61 17:04:33 -137.950095 0.178115 BFGS: 62 17:04:33 -137.976243 0.176195 BFGS: 63 17:04:34 -138.009379 0.235319 BFGS: 64 17:04:34 -138.028912 0.202619 BFGS: 65 17:04:35 -138.051720 0.210491 BFGS: 66 17:04:35 -138.062889 0.209960 BFGS: 67 17:04:35 -138.071397 0.196096 BFGS: 68 17:04:36 -138.085076 0.168851 BFGS: 69 17:04:36 -138.100285 0.141745 BFGS: 70 17:04:36 -138.112002 0.163316 BFGS: 71 17:04:37 -138.127453 0.181437 BFGS: 72 17:04:37 -138.139932 0.187015 BFGS: 73 17:04:37 -138.156371 0.185836 BFGS: 74 17:04:38 -138.168380 0.183121 BFGS: 75 17:04:38 -138.190542 0.177004 BFGS: 76 17:04:39 -138.199662 0.171188 BFGS: 77 17:04:39 -138.208456 0.159876 BFGS: 78 17:04:40 -138.220820 0.148911 BFGS: 79 17:04:41 -138.228272 0.138838 BFGS: 80 17:04:42 -138.246539 0.126893 BFGS: 81 17:04:42 -138.256391 0.118978 BFGS: 82 17:04:43 -138.266317 0.110856 BFGS: 83 17:04:44 -138.277119 0.102473 BFGS: 84 17:04:45 -138.300881 0.101581 BFGS: 85 17:04:46 -138.306832 0.102260 BFGS: 86 17:04:47 -138.313398 0.112894 BFGS: 87 17:04:47 -138.320516 0.126444 BFGS: 88 17:04:48 -138.325690 0.138334 BFGS: 89 17:04:49 -138.340629 0.149140 BFGS: 90 17:04:50 -138.350846 0.166856 BFGS: 91 17:04:51 -138.369368 0.184784 BFGS: 92 17:04:52 -138.390880 0.199414 BFGS: 93 17:04:53 -138.406267 0.205194 BFGS: 94 17:04:53 -138.422649 0.202120 BFGS: 95 17:04:54 -138.432926 0.177311 BFGS: 96 17:04:54 -138.444204 0.141743 BFGS: 97 17:04:55 -138.452825 0.121380 BFGS: 98 17:04:56 -138.462392 0.136714 BFGS: 99 17:04:57 -138.470890 0.132180 BFGS: 100 17:04:58 -138.480534 0.114200 BFGS: 101 17:04:58 -138.492159 0.094939 BFGS: 102 17:04:58 -138.498688 0.092407 BFGS: 103 17:04:59 -138.505498 0.092900 BFGS: 104 17:04:59 -138.513204 0.092573 BFGS: 105 17:05:00 -138.519903 0.094912 BFGS: 106 17:05:00 -138.525666 0.097223 BFGS: 107 17:05:01 -138.532658 0.099146 BFGS: 108 17:05:02 -138.537381 0.099309 BFGS: 109 17:05:02 -138.541144 0.097726 BFGS: 110 17:05:03 -138.549678 0.093473 BFGS: 111 17:05:03 -138.560714 0.095243 BFGS: 112 17:05:04 -138.568935 0.096630 BFGS: 113 17:05:04 -138.573761 0.083412 BFGS: 114 17:05:05 -138.576051 0.081859 BFGS: 115 17:05:05 -138.577939 0.078799 BFGS: 116 17:05:06 -138.575150 0.079885 BFGS: 117 17:05:07 -138.574380 0.080971 BFGS: 118 17:05:07 -138.577235 0.078774 BFGS: 119 17:05:08 -138.587683 0.081918 BFGS: 120 17:05:09 -138.592896 0.095703 BFGS: 121 17:05:10 -138.596426 0.094174 BFGS: 122 17:05:10 -138.610549 0.081694 BFGS: 123 17:05:11 -138.617202 0.068264 BFGS: 124 17:05:12 -138.621735 0.062802 BFGS: 125 17:05:13 -138.628391 0.066720 BFGS: 126 17:05:14 -138.627566 0.066280 BFGS: 127 17:05:14 -138.627322 0.071136 BFGS: 128 17:05:14 -138.625449 0.072424 BFGS: 129 17:05:15 -138.622763 0.055533 BFGS: 130 17:05:15 -138.623951 0.047613 BFGS: 131 17:05:16 -138.625076 0.046978 BFGS: 132 17:05:16 -138.625959 0.044951 BFGS: 133 17:05:17 -138.626701 0.042937 BFGS: 134 17:05:17 -138.627778 0.044958 BFGS: 135 17:05:18 -138.633067 0.064775 BFGS: 136 17:05:18 -138.634680 0.089729 BFGS: 137 17:05:19 -138.638434 0.108315 BFGS: 138 17:05:20 -138.646949 0.110637 BFGS: 139 17:05:21 -138.653468 0.101925 BFGS: 140 17:05:21 -138.672393 0.081994 BFGS: 141 17:05:22 -138.677634 0.071293 BFGS: 142 17:05:23 -138.687010 0.055324 BFGS: 143 17:05:23 -138.698602 0.054526 BFGS: 144 17:05:24 -138.696273 0.054583 BFGS: 145 17:05:25 -138.701235 0.065999 BFGS: 146 17:05:26 -138.704067 0.080417 BFGS: 147 17:05:27 -138.709268 0.091572 BFGS: 148 17:05:28 -138.714269 0.105688 BFGS: 149 17:05:29 -138.721341 0.101591 BFGS: 150 17:05:29 -138.722381 0.066346 BFGS: 151 17:05:30 -138.723947 0.038168 BFGS: 152 17:05:31 -138.724598 0.042847 BFGS: 153 17:05:32 -138.724987 0.041266 BFGS: 154 17:05:32 -138.725835 0.038681 BFGS: 155 17:05:33 -138.732614 0.047490 BFGS: 156 17:05:33 -138.734667 0.053837 BFGS: 157 17:05:34 -138.738246 0.055217 BFGS: 158 17:05:34 -138.741435 0.052435 BFGS: 159 17:05:35 -138.744457 0.041005 BFGS: 160 17:05:35 -138.745258 0.036549 BFGS: 161 17:05:36 -138.745760 0.038534 BFGS: 162 17:05:37 -138.746075 0.037961 BFGS: 163 17:05:37 -138.746862 0.035090 BFGS: 164 17:05:38 -138.746549 0.048565 BFGS: 165 17:05:39 -138.747905 0.050524 BFGS: 166 17:05:40 -138.749077 0.049709 BFGS: 167 17:05:41 -138.750242 0.053420 BFGS: 168 17:05:41 -138.749262 0.053714 BFGS: 169 17:05:43 -138.750625 0.057433 BFGS: 170 17:05:43 -138.752197 0.067060 BFGS: 171 17:05:44 -138.751182 0.073087 BFGS: 172 17:05:45 -138.752935 0.072623 BFGS: 173 17:05:45 -138.756402 0.065863 BFGS: 174 17:05:46 -138.760485 0.044990 BFGS: 175 17:05:47 -138.761187 0.034237 BFGS: 176 17:05:47 -138.761763 0.031184 BFGS: 177 17:05:48 -138.762363 0.035877 BFGS: 178 17:05:49 -138.763151 0.044989 BFGS: 179 17:05:49 -138.764684 0.051993 BFGS: 180 17:05:50 -138.766336 0.054535 BFGS: 181 17:05:51 -138.767970 0.060272 BFGS: 182 17:05:51 -138.766360 0.062186 BFGS: 183 17:05:52 -138.767804 0.062112 BFGS: 184 17:05:52 -138.764555 0.057925 BFGS: 185 17:05:53 -138.765834 0.051816 BFGS: 186 17:05:54 -138.766495 0.047997 BFGS: 187 17:05:55 -138.767569 0.039803 BFGS: 188 17:05:56 -138.768674 0.030554 BFGS: 189 17:05:57 -138.769434 0.023033 BFGS: 190 17:05:57 -138.777555 0.022312 BFGS: 191 17:05:58 -138.777883 0.024646 BFGS: 192 17:05:58 -138.778119 0.026026 BFGS: 193 17:05:59 -138.784581 0.028940 BFGS: 194 17:06:00 -138.785673 0.035281 BFGS: 195 17:06:01 -138.787207 0.035263 BFGS: 196 17:06:01 -138.788068 0.027345 BFGS: 197 17:06:02 -138.785847 0.015299 BFGS: 198 17:06:02 -138.785930 0.016997 BFGS: 199 17:06:03 -138.785968 0.016986 BFGS: 200 17:06:04 -138.786031 0.016503 BFGS: 201 17:06:04 -138.786103 0.015847 BFGS: 202 17:06:04 -138.786255 0.017652 BFGS: 203 17:06:05 -138.786518 0.023241 BFGS: 204 17:06:05 -138.786944 0.024886 BFGS: 205 17:06:05 -138.787391 0.018243 BFGS: 206 17:06:06 -138.787636 0.012444 BFGS: 207 17:06:06 -138.787690 0.013557 BFGS: 208 17:06:07 -138.787702 0.013921 BFGS: 209 17:06:07 -138.787717 0.013982 BFGS: 210 17:06:08 -138.787748 0.013775 BFGS: 211 17:06:08 -138.787816 0.013184 BFGS: 212 17:06:09 -138.787973 0.017138 BFGS: 213 17:06:09 -138.788328 0.027280 BFGS: 214 17:06:10 -138.788913 0.035803 BFGS: 215 17:06:10 -138.787864 0.039191 BFGS: 216 17:06:10 -138.788535 0.038521 BFGS: 217 17:06:11 -138.789230 0.035720 BFGS: 218 17:06:11 -138.797159 0.028272 BFGS: 219 17:06:12 -138.797692 0.023929 BFGS: 220 17:06:12 -138.783741 0.017295 BFGS: 221 17:06:13 -138.783886 0.009988 BFGS: 222 17:06:13 -138.783982 0.003290 BFGS: 223 17:06:14 -138.783988 0.002682 BFGS: 224 17:06:14 -138.783992 0.002355 BFGS: 225 17:06:15 -138.783995 0.002380 BFGS: 226 17:06:15 -138.784007 0.002926 BFGS: 227 17:06:16 -138.784022 0.004569 BFGS: 228 17:06:16 -138.784055 0.006744 BFGS: 229 17:06:17 -138.786172 0.008166 BFGS: 230 17:06:18 -138.778126 0.006183 BFGS: 231 17:06:19 -138.778148 0.003747 BFGS: 232 17:06:19 -138.778152 0.001552 BFGS: 233 17:06:20 -138.778153 0.001319 BFGS: 234 17:06:21 -138.778152 0.000277 BFGS: 235 17:06:21 -138.778152 0.000177 BFGS: 236 17:06:22 -138.778152 0.000071 BFGS: 237 17:06:22 -138.778152 0.000039 BFGS: 238 17:06:23 -138.778152 0.000016 BFGS: 239 17:06:24 -138.778152 0.000005 BFGS: 240 17:06:25 -138.778152 0.000005 BFGS: 241 17:06:25 -138.778152 0.000003 BFGS: 242 17:06:26 -138.778152 0.000001 BFGS: 243 17:06:27 -138.778152 0.000000 BFGS: 244 17:06:27 -138.778152 0.000000 BFGS: 245 17:06:28 -138.778152 0.000000 BFGS: 246 17:06:28 -138.778152 0.000000 BFGS: 247 17:06:29 -138.778152 0.000000 BFGS: 248 17:06:30 -138.778152 0.000000 BFGS: 249 17:06:30 -138.778152 0.000000 BFGS: 250 17:06:30 -138.778152 0.000000 BFGS: 251 17:06:31 -138.778152 0.000000 BFGS: 252 17:06:31 -138.778152 0.000000 BFGS: 253 17:06:31 -138.778152 0.000000 BFGS: 254 17:06:32 -138.778152 0.000000 BFGS: 255 17:06:32 -138.778152 0.000000 BFGS: 256 17:06:33 -138.778152 0.000000 BFGS: 257 17:06:33 -138.778152 0.000000 BFGS: 258 17:06:33 -138.778152 0.000000 BFGS: 259 17:06:34 -138.778152 0.000000 Minimization converged after 259 steps. Maximum force component: 4.043170121698415e-09 eV/Angstrom Maximum stress component: 1.1095562846161652e-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([6.998665925239721, 3.9890627832363124, 6.947278456700201]) forces = [[ 5.60996037e-10 -3.40962011e-10 -4.01338486e-10] [-5.60996037e-10 3.40962011e-10 -4.01338486e-10] [-5.60996037e-10 -3.40962011e-10 4.01338486e-10] [ 5.60996037e-10 3.40962011e-10 4.01338486e-10] [ 9.18815302e-13 9.51533306e-10 5.82962841e-10] [-9.18815302e-13 -9.51533306e-10 5.82962841e-10] [-9.18815302e-13 9.51533306e-10 -5.82962841e-10] [ 9.18815302e-13 -9.51533306e-10 -5.82962841e-10] [ 1.32931108e-09 3.84625520e-09 -3.02363773e-09] [-1.32931108e-09 -3.84625520e-09 -3.02363773e-09] [-1.32931108e-09 3.84625520e-09 3.02363773e-09] [ 1.32931108e-09 -3.84625520e-09 3.02363773e-09] [ 5.30779141e-10 1.33011565e-09 4.77668900e-10] [-5.30779141e-10 -1.33011565e-09 4.77668900e-10] [-5.30779141e-10 1.33011565e-09 -4.77668900e-10] [ 5.30779141e-10 -1.33011565e-09 -4.77668900e-10] [-2.39981001e-10 -1.53614502e-10 -1.58660950e-10] [ 2.39981001e-10 1.53614502e-10 -1.58660950e-10] [ 2.39981001e-10 -1.53614502e-10 1.58660950e-10] [-2.39981001e-10 1.53614502e-10 1.58660950e-10] [-9.29225586e-10 4.26237216e-10 1.07559186e-09] [ 9.29225586e-10 -4.26237216e-10 1.07559186e-09] [ 9.29225586e-10 4.26237216e-10 -1.07559186e-09] [-9.29225586e-10 -4.26237216e-10 -1.07559186e-09] [-2.05088850e-11 -5.42869555e-10 4.77248390e-10] [ 2.05088850e-11 5.42869555e-10 4.77248390e-10] [ 2.05088850e-11 -5.42869555e-10 -4.77248390e-10] [-2.05088850e-11 5.42869555e-10 -4.77248390e-10] [ 3.21865966e-09 -4.04317012e-09 3.70672349e-09] [-3.21865966e-09 4.04317012e-09 3.70672349e-09] [-3.21865966e-09 -4.04317012e-09 -3.70672349e-09] [ 3.21865966e-09 4.04317012e-09 -3.70672349e-09] [ 1.17821469e-09 -5.54881716e-10 -7.84218040e-10] [-1.17821469e-09 5.54881716e-10 -7.84218040e-10] [-1.17821469e-09 -5.54881716e-10 7.84218040e-10] [ 1.17821469e-09 5.54881716e-10 7.84218040e-10]] stress = [ 3.37964419e-11 1.10955628e-10 -1.73503176e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.819254810245208 =============================================== ==== 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 17:06:41 -135.260146 1.014639 BFGS: 1 17:06:41 -135.495091 0.612489 BFGS: 2 17:06:42 -135.773996 0.409031 BFGS: 3 17:06:43 -135.837607 0.275923 BFGS: 4 17:06:43 -135.862106 0.341233 BFGS: 5 17:06:44 -135.874042 0.372654 BFGS: 6 17:06:44 -135.900826 0.420725 BFGS: 7 17:06:45 -135.952210 0.465355 BFGS: 8 17:06:45 -135.993211 0.484358 BFGS: 9 17:06:46 -136.041312 0.591753 BFGS: 10 17:06:46 -136.087790 0.705135 BFGS: 11 17:06:47 -136.142152 0.752535 BFGS: 12 17:06:47 -136.203164 0.730888 BFGS: 13 17:06:47 -136.271179 0.668944 BFGS: 14 17:06:48 -136.333349 0.598633 BFGS: 15 17:06:48 -136.394813 0.532874 BFGS: 16 17:06:48 -136.447739 0.491031 BFGS: 17 17:06:49 -136.496515 0.452537 BFGS: 18 17:06:50 -136.544251 0.409509 BFGS: 19 17:06:50 -136.585827 0.381104 BFGS: 20 17:06:51 -136.634995 0.371164 BFGS: 21 17:06:51 -136.683956 0.370003 BFGS: 22 17:06:51 -136.720855 0.372738 BFGS: 23 17:06:52 -136.765423 0.376047 BFGS: 24 17:06:52 -136.802562 0.380481 BFGS: 25 17:06:52 -136.844076 0.384225 BFGS: 26 17:06:53 -136.886827 0.390464 BFGS: 27 17:06:53 -136.933975 0.388485 BFGS: 28 17:06:54 -136.968264 0.389344 BFGS: 29 17:06:54 -136.997445 0.388761 BFGS: 30 17:06:54 -137.029809 0.388248 BFGS: 31 17:06:55 -137.065216 0.385432 BFGS: 32 17:06:55 -137.103002 0.382718 BFGS: 33 17:06:56 -137.136431 0.379928 BFGS: 34 17:06:56 -137.174979 0.373679 BFGS: 35 17:06:56 -137.209770 0.369518 BFGS: 36 17:06:57 -137.236145 0.363440 BFGS: 37 17:06:57 -137.267104 0.357032 BFGS: 38 17:06:58 -137.294009 0.349112 BFGS: 39 17:06:58 -137.327278 0.343634 BFGS: 40 17:06:58 -137.362106 0.333473 BFGS: 41 17:06:59 -137.385760 0.328376 BFGS: 42 17:06:59 -137.411450 0.326246 BFGS: 43 17:06:59 -137.436166 0.322513 BFGS: 44 17:07:00 -137.459037 0.316538 BFGS: 45 17:07:00 -137.486435 0.307267 BFGS: 46 17:07:00 -137.514475 0.293501 BFGS: 47 17:07:01 -137.536354 0.273543 BFGS: 48 17:07:01 -137.557743 0.245214 BFGS: 49 17:07:02 -137.586011 0.238520 BFGS: 50 17:07:02 -137.607285 0.239908 BFGS: 51 17:07:03 -137.636613 0.273098 BFGS: 52 17:07:03 -137.659337 0.309433 BFGS: 53 17:07:04 -137.690140 0.289112 BFGS: 54 17:07:04 -137.722847 0.174742 BFGS: 55 17:07:05 -137.736150 0.240731 BFGS: 56 17:07:05 -137.753518 0.264188 BFGS: 57 17:07:06 -137.770792 0.244129 BFGS: 58 17:07:06 -137.786937 0.224451 BFGS: 59 17:07:07 -137.808072 0.193163 BFGS: 60 17:07:07 -137.828829 0.151141 BFGS: 61 17:07:07 -137.847646 0.275807 BFGS: 62 17:07:08 -137.865395 0.317499 BFGS: 63 17:07:08 -137.888449 0.298379 BFGS: 64 17:07:08 -137.901222 0.263335 BFGS: 65 17:07:09 -137.915812 0.217516 BFGS: 66 17:07:09 -137.931247 0.187614 BFGS: 67 17:07:10 -137.941657 0.189485 BFGS: 68 17:07:10 -137.951594 0.187811 BFGS: 69 17:07:10 -137.965917 0.183628 BFGS: 70 17:07:11 -137.977739 0.177348 BFGS: 71 17:07:11 -137.993566 0.172057 BFGS: 72 17:07:12 -138.003093 0.162726 BFGS: 73 17:07:12 -138.022537 0.182931 BFGS: 74 17:07:13 -138.040455 0.201790 BFGS: 75 17:07:13 -138.057452 0.213067 BFGS: 76 17:07:14 -138.073320 0.222720 BFGS: 77 17:07:14 -138.098171 0.224407 BFGS: 78 17:07:14 -138.107118 0.219019 BFGS: 79 17:07:15 -138.118966 0.197906 BFGS: 80 17:07:15 -138.127767 0.167840 BFGS: 81 17:07:16 -138.134416 0.133263 BFGS: 82 17:07:16 -138.139641 0.105016 BFGS: 83 17:07:17 -138.146672 0.089004 BFGS: 84 17:07:17 -138.147526 0.121461 BFGS: 85 17:07:18 -138.138937 0.149200 BFGS: 86 17:07:18 -138.140604 0.147873 BFGS: 87 17:07:19 -138.146148 0.115379 BFGS: 88 17:07:19 -138.167348 0.115587 BFGS: 89 17:07:20 -138.177175 0.104925 BFGS: 90 17:07:20 -138.183676 0.083337 BFGS: 91 17:07:21 -138.192793 0.096193 BFGS: 92 17:07:21 -138.197588 0.093825 BFGS: 93 17:07:22 -138.199015 0.086566 BFGS: 94 17:07:22 -138.211162 0.101231 BFGS: 95 17:07:23 -138.216131 0.112475 BFGS: 96 17:07:23 -138.220818 0.085842 BFGS: 97 17:07:24 -138.235396 0.105488 BFGS: 98 17:07:24 -138.232503 0.120485 BFGS: 99 17:07:24 -138.235052 0.101106 BFGS: 100 17:07:25 -138.237062 0.077606 BFGS: 101 17:07:25 -138.235749 0.087306 BFGS: 102 17:07:25 -138.237707 0.080109 BFGS: 103 17:07:26 -138.239465 0.070639 BFGS: 104 17:07:26 -138.241164 0.069828 BFGS: 105 17:07:26 -138.242802 0.094462 BFGS: 106 17:07:27 -138.244803 0.094132 BFGS: 107 17:07:27 -138.247676 0.103767 BFGS: 108 17:07:28 -138.255065 0.122787 BFGS: 109 17:07:28 -138.258676 0.121262 BFGS: 110 17:07:29 -138.263867 0.107994 BFGS: 111 17:07:29 -138.276319 0.103996 BFGS: 112 17:07:30 -138.279781 0.097259 BFGS: 113 17:07:30 -138.292794 0.082641 BFGS: 114 17:07:31 -138.302076 0.084277 BFGS: 115 17:07:32 -138.304926 0.089528 BFGS: 116 17:07:32 -138.308723 0.083544 BFGS: 117 17:07:32 -138.312815 0.070864 BFGS: 118 17:07:33 -138.314493 0.077381 BFGS: 119 17:07:33 -138.316050 0.079780 BFGS: 120 17:07:34 -138.317834 0.078192 BFGS: 121 17:07:34 -138.320136 0.091024 BFGS: 122 17:07:35 -138.323830 0.124953 BFGS: 123 17:07:35 -138.330990 0.142438 BFGS: 124 17:07:36 -138.344729 0.151692 BFGS: 125 17:07:36 -138.352715 0.155520 BFGS: 126 17:07:36 -138.356481 0.157300 BFGS: 127 17:07:37 -138.360922 0.157741 BFGS: 128 17:07:37 -138.363874 0.155933 BFGS: 129 17:07:37 -138.365921 0.153252 BFGS: 130 17:07:38 -138.370915 0.148972 BFGS: 131 17:07:38 -138.384125 0.142136 BFGS: 132 17:07:38 -138.386271 0.133817 BFGS: 133 17:07:39 -138.385129 0.124638 BFGS: 134 17:07:40 -138.385754 0.114117 BFGS: 135 17:07:40 -138.390028 0.099999 BFGS: 136 17:07:41 -138.393274 0.081979 BFGS: 137 17:07:41 -138.393577 0.076943 BFGS: 138 17:07:42 -138.396668 0.076264 BFGS: 139 17:07:43 -138.399322 0.070895 BFGS: 140 17:07:43 -138.397965 0.077897 BFGS: 141 17:07:43 -138.401820 0.088686 BFGS: 142 17:07:44 -138.404777 0.102323 BFGS: 143 17:07:45 -138.408072 0.113178 BFGS: 144 17:07:45 -138.410298 0.119271 BFGS: 145 17:07:46 -138.418597 0.121512 BFGS: 146 17:07:46 -138.422694 0.120753 BFGS: 147 17:07:46 -138.428921 0.116347 BFGS: 148 17:07:47 -138.448774 0.105567 BFGS: 149 17:07:47 -138.452604 0.099837 BFGS: 150 17:07:47 -138.454814 0.098466 BFGS: 151 17:07:48 -138.459772 0.093391 BFGS: 152 17:07:48 -138.464795 0.089307 BFGS: 153 17:07:48 -138.471129 0.078082 BFGS: 154 17:07:49 -138.475669 0.073943 BFGS: 155 17:07:50 -138.479846 0.080571 BFGS: 156 17:07:50 -138.474933 0.092681 BFGS: 157 17:07:50 -138.485790 0.108876 BFGS: 158 17:07:51 -138.497102 0.138473 BFGS: 159 17:07:52 -138.505017 0.155281 BFGS: 160 17:07:52 -138.511452 0.165112 BFGS: 161 17:07:52 -138.520994 0.168567 BFGS: 162 17:07:53 -138.533176 0.169103 BFGS: 163 17:07:53 -138.541146 0.166754 BFGS: 164 17:07:54 -138.557381 0.165516 BFGS: 165 17:07:54 -138.564136 0.159644 BFGS: 166 17:07:54 -138.580139 0.151964 BFGS: 167 17:07:55 -138.587807 0.144330 BFGS: 168 17:07:55 -138.598551 0.135410 BFGS: 169 17:07:56 -138.604995 0.127289 BFGS: 170 17:07:56 -138.611456 0.117275 BFGS: 171 17:07:56 -138.620688 0.105852 BFGS: 172 17:07:57 -138.625804 0.096843 BFGS: 173 17:07:57 -138.629603 0.089919 BFGS: 174 17:07:58 -138.633975 0.083680 BFGS: 175 17:07:58 -138.637916 0.078703 BFGS: 176 17:07:58 -138.645574 0.074068 BFGS: 177 17:07:59 -138.648764 0.070499 BFGS: 178 17:07:59 -138.655042 0.071749 BFGS: 179 17:08:00 -138.658565 0.075989 BFGS: 180 17:08:00 -138.659793 0.081810 BFGS: 181 17:08:00 -138.658466 0.088002 BFGS: 182 17:08:01 -138.660387 0.092928 BFGS: 183 17:08:01 -138.673135 0.098792 BFGS: 184 17:08:02 -138.667762 0.101642 BFGS: 185 17:08:02 -138.673516 0.104847 BFGS: 186 17:08:03 -138.678628 0.108976 BFGS: 187 17:08:03 -138.695970 0.140256 BFGS: 188 17:08:03 -138.701755 0.143242 BFGS: 189 17:08:03 -138.718597 0.203360 BFGS: 190 17:08:04 -138.721990 0.086884 BFGS: 191 17:08:04 -138.727577 0.070034 BFGS: 192 17:08:05 -138.730112 0.040668 BFGS: 193 17:08:06 -138.716717 0.050990 BFGS: 194 17:08:06 -138.717034 0.033119 BFGS: 195 17:08:07 -138.717516 0.031165 BFGS: 196 17:08:07 -138.717740 0.037464 BFGS: 197 17:08:07 -138.718391 0.038916 BFGS: 198 17:08:08 -138.718138 0.051096 BFGS: 199 17:08:08 -138.725185 0.083531 BFGS: 200 17:08:09 -138.738083 0.098126 BFGS: 201 17:08:09 -138.740928 0.079468 BFGS: 202 17:08:10 -138.734812 0.063804 BFGS: 203 17:08:10 -138.736350 0.044187 BFGS: 204 17:08:11 -138.731043 0.042756 BFGS: 205 17:08:11 -138.731347 0.035444 BFGS: 206 17:08:12 -138.731905 0.032051 BFGS: 207 17:08:12 -138.731283 0.032563 BFGS: 208 17:08:13 -138.736552 0.033375 BFGS: 209 17:08:13 -138.737281 0.039019 BFGS: 210 17:08:14 -138.737933 0.034253 BFGS: 211 17:08:15 -138.739621 0.034594 BFGS: 212 17:08:15 -138.737933 0.038017 BFGS: 213 17:08:16 -138.739080 0.038421 BFGS: 214 17:08:16 -138.739698 0.034175 BFGS: 215 17:08:16 -138.742058 0.030970 BFGS: 216 17:08:17 -138.742769 0.028299 BFGS: 217 17:08:17 -138.743012 0.016462 BFGS: 218 17:08:17 -138.743211 0.017884 BFGS: 219 17:08:18 -138.740108 0.021880 BFGS: 220 17:08:18 -138.734783 0.031000 BFGS: 221 17:08:19 -138.737804 0.025704 BFGS: 222 17:08:19 -138.737013 0.019131 BFGS: 223 17:08:19 -138.738815 0.026702 BFGS: 224 17:08:20 -138.744751 0.031747 BFGS: 225 17:08:20 -138.744977 0.026396 BFGS: 226 17:08:21 -138.745117 0.017298 BFGS: 227 17:08:21 -138.745255 0.008720 BFGS: 228 17:08:22 -138.745313 0.006855 BFGS: 229 17:08:22 -138.745345 0.006184 BFGS: 230 17:08:23 -138.745363 0.006088 BFGS: 231 17:08:23 -138.745152 0.006000 BFGS: 232 17:08:24 -138.745179 0.007950 BFGS: 233 17:08:24 -138.743809 0.010803 BFGS: 234 17:08:25 -138.749357 0.017548 BFGS: 235 17:08:25 -138.749446 0.018948 BFGS: 236 17:08:26 -138.749692 0.013632 BFGS: 237 17:08:26 -138.748352 0.016178 BFGS: 238 17:08:26 -138.748465 0.014574 BFGS: 239 17:08:27 -138.754961 0.006795 BFGS: 240 17:08:27 -138.754982 0.007667 BFGS: 241 17:08:28 -138.754994 0.007745 BFGS: 242 17:08:28 -138.754999 0.007821 BFGS: 243 17:08:29 -138.755002 0.007936 BFGS: 244 17:08:29 -138.755006 0.008040 BFGS: 245 17:08:30 -138.754999 0.007197 BFGS: 246 17:08:30 -138.755020 0.007199 BFGS: 247 17:08:30 -138.755118 0.008204 BFGS: 248 17:08:31 -138.755211 0.008504 BFGS: 249 17:08:31 -138.755873 0.009587 BFGS: 250 17:08:32 -138.756170 0.011904 BFGS: 251 17:08:32 -138.761770 0.009835 BFGS: 252 17:08:32 -138.761953 0.011870 BFGS: 253 17:08:33 -138.764289 0.012899 BFGS: 254 17:08:33 -138.764351 0.013543 BFGS: 255 17:08:34 -138.764418 0.011230 BFGS: 256 17:08:34 -138.764497 0.008617 BFGS: 257 17:08:35 -138.764535 0.008569 BFGS: 258 17:08:35 -138.764620 0.011989 BFGS: 259 17:08:35 -138.766714 0.015259 BFGS: 260 17:08:36 -138.767678 0.013370 BFGS: 261 17:08:36 -138.767897 0.012053 BFGS: 262 17:08:36 -138.768010 0.011247 BFGS: 263 17:08:37 -138.768215 0.013984 BFGS: 264 17:08:37 -138.768318 0.011877 BFGS: 265 17:08:38 -138.768427 0.006715 BFGS: 266 17:08:38 -138.768556 0.008752 BFGS: 267 17:08:39 -138.768637 0.009357 BFGS: 268 17:08:39 -138.768708 0.006145 BFGS: 269 17:08:40 -138.770980 0.003094 BFGS: 270 17:08:40 -138.771009 0.008504 BFGS: 271 17:08:41 -138.771025 0.004153 BFGS: 272 17:08:41 -138.771027 0.002352 BFGS: 273 17:08:41 -138.771028 0.000946 BFGS: 274 17:08:42 -138.771029 0.000371 BFGS: 275 17:08:42 -138.771030 0.000121 BFGS: 276 17:08:42 -138.771030 0.000032 BFGS: 277 17:08:43 -138.771030 0.000019 BFGS: 278 17:08:43 -138.771030 0.000013 BFGS: 279 17:08:43 -138.771030 0.000002 BFGS: 280 17:08:44 -138.771030 0.000001 BFGS: 281 17:08:44 -138.771030 0.000000 BFGS: 282 17:08:44 -138.771030 0.000000 BFGS: 283 17:08:45 -138.771030 0.000000 BFGS: 284 17:08:45 -138.771030 0.000000 Minimization converged after 284 steps. Maximum force component: 9.137758952122227e-09 eV/Angstrom Maximum stress component: 2.7794129402278103e-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 = [[8.25272038e-02 6.69516191e-01 2.55548336e-01] [4.17472796e-01 3.30483809e-01 7.55548336e-01] [9.17472796e-01 1.69516191e-01 2.44451664e-01] [5.82527204e-01 8.30483809e-01 7.44451664e-01] [6.01162941e-02 9.00628196e-01 7.83235442e-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 3.66527212e-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 8.05778084e-01] [7.94352865e-01 7.89041706e-01 3.05778084e-01] [2.94352865e-01 7.10958294e-01 6.94221916e-01] [2.05647135e-01 2.89041706e-01 1.94221916e-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] [3.29060992e-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 8.29833231e-02]] cellpar = Cell([7.3593830654295305, 6.599130381263789, 3.9630839512609044]) forces = [[ 5.54692641e-09 -4.96072124e-09 6.15450271e-09] [-5.54692641e-09 4.96072124e-09 6.15450271e-09] [-5.54692641e-09 -4.96072124e-09 -6.15450271e-09] [ 5.54692641e-09 4.96072124e-09 -6.15450271e-09] [-2.75712298e-09 2.13629808e-09 2.38890582e-09] [ 2.75712298e-09 -2.13629808e-09 2.38890582e-09] [ 2.75712298e-09 2.13629808e-09 -2.38890582e-09] [-2.75712298e-09 -2.13629808e-09 -2.38890582e-09] [-1.55440674e-09 5.78190442e-09 3.02731790e-09] [ 1.55440674e-09 -5.78190442e-09 3.02731790e-09] [ 1.55440674e-09 5.78190442e-09 -3.02731790e-09] [-1.55440674e-09 -5.78190442e-09 -3.02731790e-09] [-1.46506256e-09 -5.06435429e-09 -2.01649192e-09] [ 1.46506256e-09 5.06435429e-09 -2.01649192e-09] [ 1.46506256e-09 -5.06435429e-09 2.01649192e-09] [-1.46506256e-09 5.06435429e-09 2.01649192e-09] [ 3.47288748e-10 4.30710857e-09 -2.37297219e-09] [-3.47288748e-10 -4.30710857e-09 -2.37297219e-09] [-3.47288748e-10 4.30710857e-09 2.37297219e-09] [ 3.47288748e-10 -4.30710857e-09 2.37297219e-09] [-5.26389050e-10 -3.68147571e-09 -3.43926294e-09] [ 5.26389050e-10 3.68147571e-09 -3.43926294e-09] [ 5.26389050e-10 -3.68147571e-09 3.43926294e-09] [-5.26389050e-10 3.68147571e-09 3.43926294e-09] [-6.49310673e-10 -2.24450842e-09 -1.60665618e-09] [ 6.49310673e-10 2.24450842e-09 -1.60665618e-09] [ 6.49310673e-10 -2.24450842e-09 1.60665618e-09] [-6.49310673e-10 2.24450842e-09 1.60665618e-09] [ 1.84192447e-09 -6.24903749e-10 3.01820043e-10] [-1.84192447e-09 6.24903749e-10 3.01820043e-10] [-1.84192447e-09 -6.24903749e-10 -3.01820043e-10] [ 1.84192447e-09 6.24903749e-10 -3.01820043e-10] [ 3.06734321e-10 -2.41135257e-09 9.13775895e-09] [-3.06734321e-10 2.41135257e-09 9.13775895e-09] [-3.06734321e-10 -2.41135257e-09 -9.13775895e-09] [ 3.06734321e-10 2.41135257e-09 -9.13775895e-09]] stress = [-2.77941294e-10 -1.92388443e-10 -2.32615651e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8190569741256084 =============================================== 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