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 13:37:26 -135.345862 0.978367 BFGS: 1 13:37:27 -135.509723 0.592777 BFGS: 2 13:37:27 -135.721288 0.395663 BFGS: 3 13:37:28 -135.788686 0.355350 BFGS: 4 13:37:29 -135.832339 0.357502 BFGS: 5 13:37:29 -135.867311 0.398471 BFGS: 6 13:37:30 -135.910692 0.453913 BFGS: 7 13:37:31 -135.954294 0.376460 BFGS: 8 13:37:31 -136.023741 0.284480 BFGS: 9 13:37:32 -136.057162 0.241685 BFGS: 10 13:37:32 -136.095729 0.282086 BFGS: 11 13:37:33 -136.135091 0.309576 BFGS: 12 13:37:33 -136.170705 0.340186 BFGS: 13 13:37:33 -136.207435 0.355842 BFGS: 14 13:37:34 -136.241907 0.331616 BFGS: 15 13:37:35 -136.280386 0.305651 BFGS: 16 13:37:35 -136.313940 0.321555 BFGS: 17 13:37:36 -136.348813 0.337397 BFGS: 18 13:37:36 -136.391531 0.357864 BFGS: 19 13:37:37 -136.426744 0.373492 BFGS: 20 13:37:37 -136.467028 0.383980 BFGS: 21 13:37:38 -136.515513 0.388616 BFGS: 22 13:37:38 -136.552895 0.402780 BFGS: 23 13:37:39 -136.609778 0.466674 BFGS: 24 13:37:40 -136.653730 0.510519 BFGS: 25 13:37:40 -136.701748 0.534743 BFGS: 26 13:37:40 -136.752262 0.546952 BFGS: 27 13:37:41 -136.796228 0.552469 BFGS: 28 13:37:42 -136.835563 0.550083 BFGS: 29 13:37:42 -136.881506 0.544108 BFGS: 30 13:37:43 -136.931905 0.540207 BFGS: 31 13:37:43 -136.977224 0.532607 BFGS: 32 13:37:44 -137.032004 0.524126 BFGS: 33 13:37:44 -137.083384 0.516931 BFGS: 34 13:37:45 -137.121271 0.508701 BFGS: 35 13:37:46 -137.161238 0.496130 BFGS: 36 13:37:46 -137.225057 0.486324 BFGS: 37 13:37:47 -137.279179 0.483302 BFGS: 38 13:37:47 -137.320979 0.473435 BFGS: 39 13:37:47 -137.363748 0.461414 BFGS: 40 13:37:48 -137.402493 0.445520 BFGS: 41 13:37:48 -137.444480 0.441455 BFGS: 42 13:37:48 -137.475738 0.436730 BFGS: 43 13:37:49 -137.514303 0.426379 BFGS: 44 13:37:49 -137.552531 0.413940 BFGS: 45 13:37:50 -137.582540 0.398518 BFGS: 46 13:37:50 -137.613392 0.380197 BFGS: 47 13:37:51 -137.639025 0.361014 BFGS: 48 13:37:51 -137.674084 0.339649 BFGS: 49 13:37:51 -137.697498 0.320176 BFGS: 50 13:37:52 -137.720255 0.299559 BFGS: 51 13:37:52 -137.741690 0.279506 BFGS: 52 13:37:52 -137.762243 0.259473 BFGS: 53 13:37:53 -137.781830 0.248792 BFGS: 54 13:37:53 -137.806189 0.245236 BFGS: 55 13:37:53 -137.824035 0.241513 BFGS: 56 13:37:54 -137.843427 0.237277 BFGS: 57 13:37:54 -137.867878 0.230591 BFGS: 58 13:37:54 -137.889869 0.224362 BFGS: 59 13:37:55 -137.910941 0.211701 BFGS: 60 13:37:55 -137.926236 0.193649 BFGS: 61 13:37:56 -137.950095 0.178115 BFGS: 62 13:37:56 -137.976243 0.176195 BFGS: 63 13:37:57 -138.009379 0.235318 BFGS: 64 13:37:57 -138.028913 0.202622 BFGS: 65 13:37:58 -138.051720 0.210491 BFGS: 66 13:37:58 -138.062889 0.209960 BFGS: 67 13:37:58 -138.071397 0.196097 BFGS: 68 13:37:59 -138.085077 0.168851 BFGS: 69 13:37:59 -138.100285 0.141744 BFGS: 70 13:37:59 -138.112003 0.163316 BFGS: 71 13:38:00 -138.127453 0.181437 BFGS: 72 13:38:00 -138.139932 0.187015 BFGS: 73 13:38:01 -138.156371 0.185836 BFGS: 74 13:38:01 -138.168380 0.183121 BFGS: 75 13:38:02 -138.190542 0.177004 BFGS: 76 13:38:02 -138.199662 0.171188 BFGS: 77 13:38:02 -138.208456 0.159876 BFGS: 78 13:38:03 -138.220820 0.148911 BFGS: 79 13:38:03 -138.228272 0.138838 BFGS: 80 13:38:03 -138.246539 0.126893 BFGS: 81 13:38:04 -138.256391 0.118978 BFGS: 82 13:38:04 -138.266317 0.110855 BFGS: 83 13:38:05 -138.277120 0.102473 BFGS: 84 13:38:05 -138.300881 0.101581 BFGS: 85 13:38:06 -138.306832 0.102260 BFGS: 86 13:38:07 -138.313398 0.112894 BFGS: 87 13:38:07 -138.320516 0.126444 BFGS: 88 13:38:07 -138.325690 0.138334 BFGS: 89 13:38:08 -138.340629 0.149140 BFGS: 90 13:38:08 -138.350846 0.166857 BFGS: 91 13:38:09 -138.369368 0.184784 BFGS: 92 13:38:09 -138.390881 0.199414 BFGS: 93 13:38:09 -138.406267 0.205194 BFGS: 94 13:38:10 -138.422649 0.202119 BFGS: 95 13:38:10 -138.432926 0.177310 BFGS: 96 13:38:11 -138.444205 0.141743 BFGS: 97 13:38:11 -138.452825 0.121380 BFGS: 98 13:38:12 -138.462392 0.136714 BFGS: 99 13:38:12 -138.470890 0.132180 BFGS: 100 13:38:12 -138.480534 0.114200 BFGS: 101 13:38:13 -138.492159 0.094939 BFGS: 102 13:38:13 -138.498688 0.092408 BFGS: 103 13:38:14 -138.505498 0.092900 BFGS: 104 13:38:14 -138.513204 0.092574 BFGS: 105 13:38:15 -138.519903 0.094912 BFGS: 106 13:38:15 -138.525666 0.097223 BFGS: 107 13:38:16 -138.532658 0.099146 BFGS: 108 13:38:16 -138.537381 0.099309 BFGS: 109 13:38:16 -138.541144 0.097726 BFGS: 110 13:38:17 -138.549678 0.093472 BFGS: 111 13:38:17 -138.560714 0.095243 BFGS: 112 13:38:18 -138.568935 0.096630 BFGS: 113 13:38:18 -138.573761 0.083412 BFGS: 114 13:38:19 -138.576051 0.081859 BFGS: 115 13:38:19 -138.577939 0.078800 BFGS: 116 13:38:19 -138.575150 0.079885 BFGS: 117 13:38:20 -138.574380 0.080971 BFGS: 118 13:38:20 -138.577235 0.078773 BFGS: 119 13:38:21 -138.587683 0.081919 BFGS: 120 13:38:21 -138.592896 0.095703 BFGS: 121 13:38:22 -138.596426 0.094174 BFGS: 122 13:38:22 -138.610549 0.081695 BFGS: 123 13:38:23 -138.617202 0.068264 BFGS: 124 13:38:23 -138.621735 0.062802 BFGS: 125 13:38:24 -138.628391 0.066720 BFGS: 126 13:38:24 -138.627566 0.066280 BFGS: 127 13:38:24 -138.627322 0.071135 BFGS: 128 13:38:25 -138.625449 0.072423 BFGS: 129 13:38:25 -138.622763 0.055533 BFGS: 130 13:38:26 -138.623951 0.047613 BFGS: 131 13:38:26 -138.625076 0.046978 BFGS: 132 13:38:27 -138.625959 0.044951 BFGS: 133 13:38:27 -138.626701 0.042937 BFGS: 134 13:38:27 -138.627778 0.044957 BFGS: 135 13:38:28 -138.633067 0.064776 BFGS: 136 13:38:28 -138.634680 0.089731 BFGS: 137 13:38:29 -138.638434 0.108317 BFGS: 138 13:38:30 -138.646949 0.110638 BFGS: 139 13:38:30 -138.653468 0.101926 BFGS: 140 13:38:31 -138.672393 0.081993 BFGS: 141 13:38:31 -138.677633 0.071292 BFGS: 142 13:38:32 -138.687010 0.055324 BFGS: 143 13:38:32 -138.698602 0.054505 BFGS: 144 13:38:32 -138.696273 0.054592 BFGS: 145 13:38:33 -138.701234 0.065999 BFGS: 146 13:38:33 -138.704067 0.080422 BFGS: 147 13:38:33 -138.709268 0.091575 BFGS: 148 13:38:34 -138.714269 0.105698 BFGS: 149 13:38:34 -138.721341 0.101593 BFGS: 150 13:38:35 -138.722381 0.066347 BFGS: 151 13:38:35 -138.723947 0.038174 BFGS: 152 13:38:36 -138.724598 0.042847 BFGS: 153 13:38:36 -138.724987 0.041265 BFGS: 154 13:38:36 -138.725835 0.038679 BFGS: 155 13:38:37 -138.732614 0.047486 BFGS: 156 13:38:37 -138.734667 0.053831 BFGS: 157 13:38:38 -138.738246 0.055210 BFGS: 158 13:38:38 -138.741435 0.052419 BFGS: 159 13:38:39 -138.744456 0.040991 BFGS: 160 13:38:39 -138.745257 0.036553 BFGS: 161 13:38:40 -138.745759 0.038538 BFGS: 162 13:38:40 -138.746074 0.037963 BFGS: 163 13:38:41 -138.746862 0.035088 BFGS: 164 13:38:41 -138.746549 0.048537 BFGS: 165 13:38:42 -138.747904 0.050456 BFGS: 166 13:38:42 -138.749074 0.049716 BFGS: 167 13:38:42 -138.750238 0.053418 BFGS: 168 13:38:42 -138.749259 0.053699 BFGS: 169 13:38:42 -138.750623 0.057505 BFGS: 170 13:38:43 -138.752197 0.067123 BFGS: 171 13:38:43 -138.751184 0.073125 BFGS: 172 13:38:44 -138.752940 0.072624 BFGS: 173 13:38:44 -138.756408 0.065819 BFGS: 174 13:38:45 -138.760489 0.044889 BFGS: 175 13:38:46 -138.761188 0.034212 BFGS: 176 13:38:46 -138.761765 0.031150 BFGS: 177 13:38:47 -138.762365 0.035904 BFGS: 178 13:38:47 -138.763154 0.045028 BFGS: 179 13:38:48 -138.764691 0.052009 BFGS: 180 13:38:48 -138.766342 0.054619 BFGS: 181 13:38:48 -138.767976 0.060338 BFGS: 182 13:38:49 -138.766367 0.062236 BFGS: 183 13:38:49 -138.767811 0.062146 BFGS: 184 13:38:50 -138.764562 0.057941 BFGS: 185 13:38:51 -138.765841 0.051814 BFGS: 186 13:38:51 -138.766502 0.047977 BFGS: 187 13:38:52 -138.767574 0.039770 BFGS: 188 13:38:52 -138.768679 0.030505 BFGS: 189 13:38:53 -138.769438 0.022998 BFGS: 190 13:38:53 -138.777557 0.022331 BFGS: 191 13:38:54 -138.777884 0.024669 BFGS: 192 13:38:54 -138.778120 0.026037 BFGS: 193 13:38:55 -138.784594 0.029013 BFGS: 194 13:38:55 -138.785694 0.035346 BFGS: 195 13:38:56 -138.787231 0.035204 BFGS: 196 13:38:56 -138.788075 0.027141 BFGS: 197 13:38:57 -138.785849 0.015110 BFGS: 198 13:38:57 -138.785930 0.017006 BFGS: 199 13:38:57 -138.785968 0.016989 BFGS: 200 13:38:58 -138.786032 0.016493 BFGS: 201 13:38:58 -138.786104 0.015827 BFGS: 202 13:38:58 -138.786259 0.017736 BFGS: 203 13:38:59 -138.786524 0.023323 BFGS: 204 13:38:59 -138.786952 0.024899 BFGS: 205 13:39:00 -138.787398 0.018138 BFGS: 206 13:39:00 -138.787638 0.012465 BFGS: 207 13:39:01 -138.787690 0.013573 BFGS: 208 13:39:01 -138.787702 0.013928 BFGS: 209 13:39:02 -138.787717 0.013983 BFGS: 210 13:39:02 -138.787748 0.013765 BFGS: 211 13:39:02 -138.787817 0.013158 BFGS: 212 13:39:03 -138.787976 0.017238 BFGS: 213 13:39:03 -138.788337 0.027402 BFGS: 214 13:39:04 -138.788922 0.035807 BFGS: 215 13:39:04 -138.787876 0.039124 BFGS: 216 13:39:04 -138.788547 0.038408 BFGS: 217 13:39:05 -138.789242 0.035570 BFGS: 218 13:39:05 -138.797171 0.028098 BFGS: 219 13:39:06 -138.797701 0.023731 BFGS: 220 13:39:06 -138.783749 0.017088 BFGS: 221 13:39:06 -138.783889 0.009773 BFGS: 222 13:39:07 -138.783982 0.003267 BFGS: 223 13:39:07 -138.783988 0.002666 BFGS: 224 13:39:08 -138.783992 0.002359 BFGS: 225 13:39:08 -138.783995 0.002381 BFGS: 226 13:39:09 -138.784007 0.002934 BFGS: 227 13:39:09 -138.784022 0.004595 BFGS: 228 13:39:09 -138.784055 0.006777 BFGS: 229 13:39:09 -138.786173 0.008121 BFGS: 230 13:39:10 -138.778127 0.006166 BFGS: 231 13:39:10 -138.778149 0.003706 BFGS: 232 13:39:11 -138.778152 0.001526 BFGS: 233 13:39:11 -138.778153 0.001299 BFGS: 234 13:39:11 -138.778152 0.000269 BFGS: 235 13:39:12 -138.778152 0.000169 BFGS: 236 13:39:12 -138.778152 0.000069 BFGS: 237 13:39:12 -138.778152 0.000037 BFGS: 238 13:39:13 -138.778152 0.000015 BFGS: 239 13:39:13 -138.778152 0.000004 BFGS: 240 13:39:13 -138.778152 0.000004 BFGS: 241 13:39:14 -138.778152 0.000002 BFGS: 242 13:39:14 -138.778152 0.000001 BFGS: 243 13:39:15 -138.778152 0.000000 BFGS: 244 13:39:15 -138.778152 0.000000 BFGS: 245 13:39:15 -138.778152 0.000000 BFGS: 246 13:39:16 -138.778152 0.000000 BFGS: 247 13:39:16 -138.778152 0.000000 BFGS: 248 13:39:17 -138.778152 0.000000 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 13:39:22 -135.260146 1.014639 BFGS: 1 13:39:22 -135.495091 0.612489 BFGS: 2 13:39:22 -135.773996 0.409031 BFGS: 3 13:39:22 -135.837607 0.275923 BFGS: 4 13:39:22 -135.862106 0.341233 BFGS: 5 13:39:23 -135.874042 0.372654 BFGS: 6 13:39:23 -135.900826 0.420726 BFGS: 7 13:39:23 -135.952210 0.465353 BFGS: 8 13:39:23 -135.993211 0.484357 BFGS: 9 13:39:23 -136.041311 0.591746 BFGS: 10 13:39:23 -136.087790 0.705094 BFGS: 11 13:39:23 -136.142153 0.752550 BFGS: 12 13:39:23 -136.203165 0.730874 BFGS: 13 13:39:23 -136.271179 0.668932 BFGS: 14 13:39:23 -136.333349 0.598624 BFGS: 15 13:39:23 -136.394813 0.532869 BFGS: 16 13:39:23 -136.447738 0.491042 BFGS: 17 13:39:24 -136.496515 0.452529 BFGS: 18 13:39:24 -136.544250 0.409508 BFGS: 19 13:39:24 -136.585826 0.381110 BFGS: 20 13:39:24 -136.634994 0.371181 BFGS: 21 13:39:24 -136.683955 0.370005 BFGS: 22 13:39:24 -136.720855 0.372738 BFGS: 23 13:39:24 -136.765423 0.376046 BFGS: 24 13:39:24 -136.802562 0.380479 BFGS: 25 13:39:24 -136.844076 0.384222 BFGS: 26 13:39:24 -136.886827 0.390459 BFGS: 27 13:39:24 -136.933976 0.388478 BFGS: 28 13:39:24 -136.968264 0.389336 BFGS: 29 13:39:25 -136.997446 0.388753 BFGS: 30 13:39:25 -137.029809 0.388239 BFGS: 31 13:39:25 -137.065216 0.385423 BFGS: 32 13:39:25 -137.103003 0.382708 BFGS: 33 13:39:25 -137.136432 0.379918 BFGS: 34 13:39:25 -137.174980 0.373669 BFGS: 35 13:39:25 -137.209771 0.369508 BFGS: 36 13:39:25 -137.236146 0.363430 BFGS: 37 13:39:25 -137.267105 0.357022 BFGS: 38 13:39:26 -137.294010 0.349103 BFGS: 39 13:39:26 -137.327279 0.343626 BFGS: 40 13:39:26 -137.362108 0.333465 BFGS: 41 13:39:26 -137.385761 0.328374 BFGS: 42 13:39:26 -137.411451 0.326244 BFGS: 43 13:39:26 -137.436168 0.322511 BFGS: 44 13:39:26 -137.459039 0.316536 BFGS: 45 13:39:26 -137.486436 0.307265 BFGS: 46 13:39:26 -137.514476 0.293498 BFGS: 47 13:39:26 -137.536355 0.273540 BFGS: 48 13:39:27 -137.557745 0.245210 BFGS: 49 13:39:27 -137.586013 0.238519 BFGS: 50 13:39:27 -137.607286 0.239912 BFGS: 51 13:39:27 -137.636614 0.273101 BFGS: 52 13:39:27 -137.659339 0.309431 BFGS: 53 13:39:27 -137.690142 0.289101 BFGS: 54 13:39:27 -137.722848 0.174745 BFGS: 55 13:39:27 -137.736151 0.240733 BFGS: 56 13:39:27 -137.753518 0.264188 BFGS: 57 13:39:28 -137.770792 0.244128 BFGS: 58 13:39:28 -137.786937 0.224456 BFGS: 59 13:39:28 -137.808073 0.193167 BFGS: 60 13:39:28 -137.828829 0.151140 BFGS: 61 13:39:28 -137.847646 0.275803 BFGS: 62 13:39:28 -137.865395 0.317495 BFGS: 63 13:39:28 -137.888449 0.298374 BFGS: 64 13:39:28 -137.901222 0.263331 BFGS: 65 13:39:28 -137.915812 0.217513 BFGS: 66 13:39:28 -137.931247 0.187620 BFGS: 67 13:39:29 -137.941657 0.189489 BFGS: 68 13:39:29 -137.951594 0.187814 BFGS: 69 13:39:29 -137.965917 0.183630 BFGS: 70 13:39:29 -137.977739 0.177350 BFGS: 71 13:39:29 -137.993567 0.172058 BFGS: 72 13:39:29 -138.003093 0.162726 BFGS: 73 13:39:29 -138.022537 0.182931 BFGS: 74 13:39:29 -138.040455 0.201790 BFGS: 75 13:39:29 -138.057452 0.213068 BFGS: 76 13:39:30 -138.073320 0.222721 BFGS: 77 13:39:30 -138.098171 0.224409 BFGS: 78 13:39:30 -138.107119 0.219019 BFGS: 79 13:39:30 -138.118966 0.197907 BFGS: 80 13:39:30 -138.127768 0.167836 BFGS: 81 13:39:31 -138.134416 0.133264 BFGS: 82 13:39:31 -138.139642 0.105012 BFGS: 83 13:39:31 -138.146671 0.089004 BFGS: 84 13:39:31 -138.147526 0.121452 BFGS: 85 13:39:32 -138.138937 0.149200 BFGS: 86 13:39:32 -138.140603 0.147879 BFGS: 87 13:39:32 -138.146148 0.115377 BFGS: 88 13:39:33 -138.167348 0.115588 BFGS: 89 13:39:33 -138.177175 0.104928 BFGS: 90 13:39:33 -138.183676 0.083334 BFGS: 91 13:39:33 -138.192793 0.096194 BFGS: 92 13:39:34 -138.197588 0.093815 BFGS: 93 13:39:34 -138.199016 0.086573 BFGS: 94 13:39:35 -138.211160 0.101214 BFGS: 95 13:39:35 -138.216132 0.112508 BFGS: 96 13:39:35 -138.220817 0.085846 BFGS: 97 13:39:36 -138.235397 0.105481 BFGS: 98 13:39:36 -138.232503 0.120479 BFGS: 99 13:39:37 -138.235052 0.101113 BFGS: 100 13:39:37 -138.237062 0.077594 BFGS: 101 13:39:37 -138.235749 0.087296 BFGS: 102 13:39:38 -138.237707 0.080105 BFGS: 103 13:39:38 -138.239465 0.070645 BFGS: 104 13:39:38 -138.241164 0.069815 BFGS: 105 13:39:39 -138.242802 0.094458 BFGS: 106 13:39:39 -138.244803 0.094128 BFGS: 107 13:39:39 -138.247676 0.103765 BFGS: 108 13:39:40 -138.255065 0.122795 BFGS: 109 13:39:40 -138.258675 0.121278 BFGS: 110 13:39:40 -138.263866 0.107992 BFGS: 111 13:39:41 -138.276317 0.104003 BFGS: 112 13:39:41 -138.279779 0.097274 BFGS: 113 13:39:41 -138.292792 0.082667 BFGS: 114 13:39:41 -138.302074 0.084241 BFGS: 115 13:39:42 -138.304924 0.089503 BFGS: 116 13:39:42 -138.308721 0.083539 BFGS: 117 13:39:42 -138.312813 0.070856 BFGS: 118 13:39:43 -138.314492 0.077379 BFGS: 119 13:39:43 -138.316048 0.079775 BFGS: 120 13:39:43 -138.317833 0.078198 BFGS: 121 13:39:43 -138.320133 0.090994 BFGS: 122 13:39:44 -138.323826 0.124934 BFGS: 123 13:39:44 -138.330986 0.142429 BFGS: 124 13:39:44 -138.344724 0.151691 BFGS: 125 13:39:44 -138.352709 0.155523 BFGS: 126 13:39:45 -138.356474 0.157306 BFGS: 127 13:39:45 -138.360915 0.157749 BFGS: 128 13:39:45 -138.363865 0.155944 BFGS: 129 13:39:45 -138.365911 0.153267 BFGS: 130 13:39:46 -138.370905 0.148990 BFGS: 131 13:39:46 -138.384114 0.142158 BFGS: 132 13:39:46 -138.386260 0.133844 BFGS: 133 13:39:46 -138.385118 0.124671 BFGS: 134 13:39:47 -138.385744 0.114156 BFGS: 135 13:39:47 -138.390018 0.100044 BFGS: 136 13:39:47 -138.393265 0.082027 BFGS: 137 13:39:47 -138.393569 0.076967 BFGS: 138 13:39:48 -138.396662 0.076266 BFGS: 139 13:39:48 -138.399316 0.070903 BFGS: 140 13:39:48 -138.397959 0.077875 BFGS: 141 13:39:49 -138.401814 0.088669 BFGS: 142 13:39:49 -138.404771 0.102318 BFGS: 143 13:39:49 -138.408065 0.113180 BFGS: 144 13:39:49 -138.410290 0.119282 BFGS: 145 13:39:50 -138.418589 0.121528 BFGS: 146 13:39:50 -138.422686 0.120774 BFGS: 147 13:39:50 -138.428913 0.116371 BFGS: 148 13:39:51 -138.448766 0.105594 BFGS: 149 13:39:51 -138.452597 0.099818 BFGS: 150 13:39:51 -138.454806 0.098452 BFGS: 151 13:39:51 -138.459765 0.093384 BFGS: 152 13:39:52 -138.464788 0.089308 BFGS: 153 13:39:52 -138.471123 0.078091 BFGS: 154 13:39:52 -138.475662 0.073938 BFGS: 155 13:39:53 -138.479839 0.080549 BFGS: 156 13:39:53 -138.474924 0.092649 BFGS: 157 13:39:53 -138.485779 0.108834 BFGS: 158 13:39:54 -138.497086 0.138436 BFGS: 159 13:39:54 -138.504998 0.155255 BFGS: 160 13:39:54 -138.511432 0.165095 BFGS: 161 13:39:55 -138.520971 0.168559 BFGS: 162 13:39:55 -138.533152 0.169105 BFGS: 163 13:39:55 -138.541121 0.166763 BFGS: 164 13:39:55 -138.557356 0.165533 BFGS: 165 13:39:56 -138.564111 0.159666 BFGS: 166 13:39:56 -138.580115 0.151993 BFGS: 167 13:39:56 -138.587784 0.144365 BFGS: 168 13:39:56 -138.598529 0.135449 BFGS: 169 13:39:57 -138.604974 0.127332 BFGS: 170 13:39:57 -138.611436 0.117322 BFGS: 171 13:39:57 -138.620670 0.105903 BFGS: 172 13:39:58 -138.625787 0.096846 BFGS: 173 13:39:58 -138.629588 0.089922 BFGS: 174 13:39:58 -138.633963 0.083685 BFGS: 175 13:39:58 -138.637905 0.078709 BFGS: 176 13:39:59 -138.645566 0.074074 BFGS: 177 13:39:59 -138.648756 0.070503 BFGS: 178 13:39:59 -138.655035 0.071751 BFGS: 179 13:39:59 -138.658559 0.075983 BFGS: 180 13:39:59 -138.659787 0.081805 BFGS: 181 13:40:00 -138.658460 0.088000 BFGS: 182 13:40:00 -138.660381 0.092929 BFGS: 183 13:40:00 -138.673128 0.098794 BFGS: 184 13:40:01 -138.667755 0.101646 BFGS: 185 13:40:01 -138.673508 0.104852 BFGS: 186 13:40:01 -138.678619 0.108939 BFGS: 187 13:40:01 -138.695959 0.140227 BFGS: 188 13:40:02 -138.701742 0.143225 BFGS: 189 13:40:02 -138.718586 0.203354 BFGS: 190 13:40:02 -138.721981 0.086918 BFGS: 191 13:40:03 -138.727570 0.070073 BFGS: 192 13:40:03 -138.730108 0.040689 BFGS: 193 13:40:03 -138.716715 0.051025 BFGS: 194 13:40:04 -138.717033 0.033110 BFGS: 195 13:40:04 -138.717515 0.031161 BFGS: 196 13:40:04 -138.717738 0.037464 BFGS: 197 13:40:04 -138.718389 0.038876 BFGS: 198 13:40:05 -138.718133 0.051038 BFGS: 199 13:40:05 -138.725178 0.083478 BFGS: 200 13:40:05 -138.738076 0.098105 BFGS: 201 13:40:05 -138.740920 0.079509 BFGS: 202 13:40:06 -138.734805 0.063866 BFGS: 203 13:40:06 -138.736346 0.044203 BFGS: 204 13:40:06 -138.731040 0.042785 BFGS: 205 13:40:07 -138.731344 0.035477 BFGS: 206 13:40:07 -138.731903 0.032056 BFGS: 207 13:40:07 -138.731281 0.032567 BFGS: 208 13:40:07 -138.736550 0.033346 BFGS: 209 13:40:08 -138.737278 0.038986 BFGS: 210 13:40:08 -138.737929 0.034221 BFGS: 211 13:40:08 -138.739616 0.034598 BFGS: 212 13:40:08 -138.737927 0.038032 BFGS: 213 13:40:09 -138.739074 0.038448 BFGS: 214 13:40:09 -138.739692 0.034152 BFGS: 215 13:40:09 -138.742056 0.030971 BFGS: 216 13:40:09 -138.742767 0.028340 BFGS: 217 13:40:10 -138.743011 0.016482 BFGS: 218 13:40:10 -138.743209 0.017863 BFGS: 219 13:40:10 -138.740107 0.021861 BFGS: 220 13:40:10 -138.734781 0.030987 BFGS: 221 13:40:11 -138.737802 0.025710 BFGS: 222 13:40:11 -138.737010 0.019177 BFGS: 223 13:40:11 -138.738813 0.026666 BFGS: 224 13:40:11 -138.744749 0.031764 BFGS: 225 13:40:12 -138.744976 0.026486 BFGS: 226 13:40:12 -138.745116 0.017300 BFGS: 227 13:40:12 -138.745255 0.008729 BFGS: 228 13:40:12 -138.745313 0.006857 BFGS: 229 13:40:13 -138.745344 0.006187 BFGS: 230 13:40:13 -138.745363 0.006090 BFGS: 231 13:40:13 -138.745151 0.005997 BFGS: 232 13:40:13 -138.745179 0.007945 BFGS: 233 13:40:13 -138.743809 0.010807 BFGS: 234 13:40:14 -138.749356 0.017566 BFGS: 235 13:40:14 -138.749446 0.018963 BFGS: 236 13:40:14 -138.749690 0.013634 BFGS: 237 13:40:14 -138.748350 0.016184 BFGS: 238 13:40:15 -138.748464 0.014609 BFGS: 239 13:40:15 -138.754960 0.006788 BFGS: 240 13:40:15 -138.754981 0.007669 BFGS: 241 13:40:15 -138.754994 0.007743 BFGS: 242 13:40:15 -138.754999 0.007819 BFGS: 243 13:40:16 -138.755002 0.007935 BFGS: 244 13:40:16 -138.755006 0.008041 BFGS: 245 13:40:16 -138.754999 0.007201 BFGS: 246 13:40:16 -138.755020 0.007207 BFGS: 247 13:40:17 -138.755118 0.008197 BFGS: 248 13:40:17 -138.755211 0.008447 BFGS: 249 13:40:17 -138.755871 0.009677 BFGS: 250 13:40:17 -138.756168 0.012020 BFGS: 251 13:40:17 -138.761769 0.009925 BFGS: 252 13:40:18 -138.761952 0.011898 BFGS: 253 13:40:18 -138.764288 0.012911 BFGS: 254 13:40:18 -138.764351 0.013584 BFGS: 255 13:40:18 -138.764418 0.011223 BFGS: 256 13:40:19 -138.764496 0.008600 BFGS: 257 13:40:19 -138.764534 0.008563 BFGS: 258 13:40:19 -138.764619 0.012002 BFGS: 259 13:40:19 -138.766712 0.015309 BFGS: 260 13:40:19 -138.767677 0.013424 BFGS: 261 13:40:20 -138.767897 0.012050 BFGS: 262 13:40:20 -138.768010 0.011261 BFGS: 263 13:40:20 -138.768216 0.013972 BFGS: 264 13:40:20 -138.768320 0.011816 BFGS: 265 13:40:21 -138.768429 0.006688 BFGS: 266 13:40:21 -138.768558 0.008709 BFGS: 267 13:40:21 -138.768640 0.009312 BFGS: 268 13:40:21 -138.768710 0.006064 BFGS: 269 13:40:22 -138.770980 0.003073 BFGS: 270 13:40:22 -138.771009 0.008620 BFGS: 271 13:40:22 -138.771025 0.004172 BFGS: 272 13:40:22 -138.771027 0.002369 BFGS: 273 13:40:23 -138.771028 0.000940 BFGS: 274 13:40:23 -138.771029 0.000371 BFGS: 275 13:40:23 -138.771030 0.000122 BFGS: 276 13:40:23 -138.771030 0.000032 BFGS: 277 13:40:24 -138.771030 0.000019 BFGS: 278 13:40:24 -138.771030 0.000013 BFGS: 279 13:40:24 -138.771030 0.000002 BFGS: 280 13:40:24 -138.771030 0.000001 BFGS: 281 13:40:24 -138.771030 0.000000 BFGS: 282 13:40:25 -138.771030 0.000000 BFGS: 283 13:40:25 -138.771030 0.000000 BFGS: 284 13:40:25 -138.771030 0.000000 BFGS: 285 13:40:25 -138.771030 0.000000 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