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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 17:03:53 -138.009807 0.497441 BFGS: 1 17:03:54 -138.038057 0.290288 BFGS: 2 17:03:55 -138.061175 0.090474 BFGS: 3 17:03:55 -138.063928 0.068900 BFGS: 4 17:03:56 -138.068024 0.111803 BFGS: 5 17:03:56 -138.076203 0.193979 BFGS: 6 17:03:57 -138.089896 0.256505 BFGS: 7 17:03:57 -138.103885 0.214487 BFGS: 8 17:03:58 -138.114160 0.126945 BFGS: 9 17:03:58 -138.118078 0.077264 BFGS: 10 17:03:59 -138.120417 0.081281 BFGS: 11 17:03:59 -138.125412 0.115836 BFGS: 12 17:04:00 -138.128405 0.077672 BFGS: 13 17:04:00 -138.129668 0.043818 BFGS: 14 17:04:00 -138.130218 0.038256 BFGS: 15 17:04:01 -138.130840 0.041312 BFGS: 16 17:04:01 -138.131684 0.042482 BFGS: 17 17:04:02 -138.132675 0.052879 BFGS: 18 17:04:02 -138.133736 0.061668 BFGS: 19 17:04:03 -138.134947 0.053184 BFGS: 20 17:04:03 -138.136257 0.053938 BFGS: 21 17:04:04 -138.137314 0.042821 BFGS: 22 17:04:04 -138.138024 0.046421 BFGS: 23 17:04:05 -138.138700 0.045442 BFGS: 24 17:04:05 -138.139671 0.055003 BFGS: 25 17:04:06 -138.140960 0.068761 BFGS: 26 17:04:06 -138.142137 0.056175 BFGS: 27 17:04:07 -138.142846 0.038617 BFGS: 28 17:04:07 -138.143307 0.040445 BFGS: 29 17:04:08 -138.143979 0.054827 BFGS: 30 17:04:09 -138.145087 0.070870 BFGS: 31 17:04:09 -138.146398 0.068323 BFGS: 32 17:04:09 -138.147411 0.044509 BFGS: 33 17:04:10 -138.148045 0.048227 BFGS: 34 17:04:10 -138.148744 0.063960 BFGS: 35 17:04:11 -138.150208 0.086144 BFGS: 36 17:04:12 -138.152188 0.093239 BFGS: 37 17:04:12 -138.154080 0.062984 BFGS: 38 17:04:12 -138.155028 0.037268 BFGS: 39 17:04:13 -138.155455 0.031079 BFGS: 40 17:04:13 -138.155991 0.039629 BFGS: 41 17:04:13 -138.157064 0.064176 BFGS: 42 17:04:14 -138.158704 0.089252 BFGS: 43 17:04:14 -138.160628 0.090507 BFGS: 44 17:04:15 -138.162141 0.061713 BFGS: 45 17:04:16 -138.163021 0.036212 BFGS: 46 17:04:16 -138.163551 0.030776 BFGS: 47 17:04:17 -138.163937 0.037978 BFGS: 48 17:04:18 -138.164420 0.043137 BFGS: 49 17:04:19 -138.165120 0.044078 BFGS: 50 17:04:20 -138.166179 0.053333 BFGS: 51 17:04:20 -138.167419 0.053206 BFGS: 52 17:04:21 -138.168243 0.032171 BFGS: 53 17:04:21 -138.168509 0.018660 BFGS: 54 17:04:22 -138.168586 0.020670 BFGS: 55 17:04:23 -138.168675 0.022588 BFGS: 56 17:04:23 -138.168881 0.026667 BFGS: 57 17:04:24 -138.169323 0.034065 BFGS: 58 17:04:25 -138.170067 0.040142 BFGS: 59 17:04:25 -138.170891 0.034640 BFGS: 60 17:04:26 -138.171221 0.022112 BFGS: 61 17:04:26 -138.171429 0.018113 BFGS: 62 17:04:27 -138.171654 0.020967 BFGS: 63 17:04:27 -138.172083 0.028761 BFGS: 64 17:04:28 -138.172679 0.034559 BFGS: 65 17:04:28 -138.173349 0.029211 BFGS: 66 17:04:29 -138.173674 0.021358 BFGS: 67 17:04:29 -138.173814 0.021363 BFGS: 68 17:04:29 -138.173974 0.026630 BFGS: 69 17:04:30 -138.174356 0.031838 BFGS: 70 17:04:30 -138.175132 0.037626 BFGS: 71 17:04:31 -138.175879 0.031182 BFGS: 72 17:04:31 -138.176254 0.019516 BFGS: 73 17:04:32 -138.176336 0.020314 BFGS: 74 17:04:32 -138.176444 0.020695 BFGS: 75 17:04:33 -138.176695 0.021325 BFGS: 76 17:04:33 -138.177191 0.024700 BFGS: 77 17:04:34 -138.178069 0.034355 BFGS: 78 17:04:34 -138.179081 0.031316 BFGS: 79 17:04:35 -138.179740 0.020285 BFGS: 80 17:04:36 -138.179856 0.020226 BFGS: 81 17:04:36 -138.179916 0.018904 BFGS: 82 17:04:37 -138.180035 0.016865 BFGS: 83 17:04:38 -138.180348 0.021107 BFGS: 84 17:04:39 -138.180957 0.030407 BFGS: 85 17:04:39 -138.181759 0.029640 BFGS: 86 17:04:40 -138.182304 0.016037 BFGS: 87 17:04:40 -138.182452 0.012976 BFGS: 88 17:04:41 -138.182481 0.013308 BFGS: 89 17:04:41 -138.182509 0.013501 BFGS: 90 17:04:42 -138.182580 0.013755 BFGS: 91 17:04:42 -138.182734 0.014137 BFGS: 92 17:04:43 -138.183046 0.021174 BFGS: 93 17:04:43 -138.183513 0.023710 BFGS: 94 17:04:44 -138.183909 0.016181 BFGS: 95 17:04:45 -138.184055 0.014248 BFGS: 96 17:04:46 -138.184087 0.014010 BFGS: 97 17:04:47 -138.184123 0.013829 BFGS: 98 17:04:48 -138.184210 0.013411 BFGS: 99 17:04:49 -138.184432 0.016485 BFGS: 100 17:04:50 -138.184891 0.023751 BFGS: 101 17:04:51 -138.185450 0.027203 BFGS: 102 17:04:51 -138.185963 0.022794 BFGS: 103 17:04:52 -138.186318 0.014949 BFGS: 104 17:04:52 -138.186427 0.012043 BFGS: 105 17:04:53 -138.186460 0.012286 BFGS: 106 17:04:53 -138.186517 0.012812 BFGS: 107 17:04:54 -138.186616 0.013121 BFGS: 108 17:04:55 -138.186852 0.018747 BFGS: 109 17:04:55 -138.187280 0.024959 BFGS: 110 17:04:55 -138.187712 0.024875 BFGS: 111 17:04:56 -138.188050 0.018347 BFGS: 112 17:04:57 -138.188248 0.009021 BFGS: 113 17:04:57 -138.188283 0.009389 BFGS: 114 17:04:58 -138.188313 0.009677 BFGS: 115 17:04:58 -138.188319 0.011282 BFGS: 116 17:04:58 -138.188411 0.017643 BFGS: 117 17:04:59 -138.188760 0.026341 BFGS: 118 17:04:59 -138.189205 0.030012 BFGS: 119 17:05:00 -138.189649 0.029396 BFGS: 120 17:05:00 -138.190077 0.024866 BFGS: 121 17:05:01 -138.190434 0.016350 BFGS: 122 17:05:01 -138.190594 0.003806 BFGS: 123 17:05:02 -138.190607 0.003355 BFGS: 124 17:05:02 -138.190618 0.003210 BFGS: 125 17:05:03 -138.190624 0.003162 BFGS: 126 17:05:04 -138.190646 0.003665 BFGS: 127 17:05:04 -138.190675 0.004961 BFGS: 128 17:05:05 -138.190708 0.004580 BFGS: 129 17:05:06 -138.190721 0.002163 BFGS: 130 17:05:06 -138.190723 0.001015 BFGS: 131 17:05:07 -138.190723 0.000980 BFGS: 132 17:05:07 -138.190723 0.000989 BFGS: 133 17:05:08 -138.190724 0.001023 BFGS: 134 17:05:08 -138.190726 0.001821 BFGS: 135 17:05:08 -138.190730 0.003035 BFGS: 136 17:05:09 -138.190737 0.004044 BFGS: 137 17:05:10 -138.190747 0.003841 BFGS: 138 17:05:11 -138.190753 0.001993 BFGS: 139 17:05:11 -138.190755 0.001279 BFGS: 140 17:05:12 -138.190755 0.001257 BFGS: 141 17:05:13 -138.190755 0.001243 BFGS: 142 17:05:13 -138.190755 0.001220 BFGS: 143 17:05:14 -138.190756 0.001569 BFGS: 144 17:05:14 -138.190758 0.002593 BFGS: 145 17:05:15 -138.190765 0.003935 BFGS: 146 17:05:15 -138.190778 0.005215 BFGS: 147 17:05:16 -138.190799 0.005116 BFGS: 148 17:05:16 -138.190815 0.002941 BFGS: 149 17:05:17 -138.190821 0.001137 BFGS: 150 17:05:18 -138.190821 0.001168 BFGS: 151 17:05:19 -138.190821 0.001169 BFGS: 152 17:05:20 -138.190820 0.001167 BFGS: 153 17:05:20 -138.190820 0.001160 BFGS: 154 17:05:21 -138.190820 0.001138 BFGS: 155 17:05:22 -138.190820 0.001087 BFGS: 156 17:05:22 -138.190822 0.001639 BFGS: 157 17:05:23 -138.190828 0.002200 BFGS: 158 17:05:24 -138.190839 0.002194 BFGS: 159 17:05:25 -138.190851 0.001253 BFGS: 160 17:05:26 -138.190858 0.000276 BFGS: 161 17:05:26 -138.190861 0.000021 BFGS: 162 17:05:27 -138.190861 0.000013 BFGS: 163 17:05:28 -138.190861 0.000001 BFGS: 164 17:05:28 -138.190861 0.000002 BFGS: 165 17:05:28 -138.190861 0.000000 BFGS: 166 17:05:29 -138.190861 0.000000 BFGS: 167 17:05:29 -138.190861 0.000000 Minimization converged after 167 steps. Maximum force component: 7.49456482434266e-09 eV/Angstrom Maximum stress component: 3.543054124572452e-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 = [[0.85082835 0.46951587 0.96364565] [0.64917165 0.53048413 0.46364565] [0.14917165 0.96951587 0.53635435] [0.35082835 0.03048413 0.03635435] [0.81696432 0.75721382 0.10183604] [0.68303568 0.24278618 0.60183604] [0.18303568 0.25721382 0.39816396] [0.31696432 0.74278618 0.89816396] [0.47022717 0.29154538 0.77938174] [0.02977283 0.70845462 0.27938174] [0.52977283 0.79154538 0.72061826] [0.97022717 0.20845462 0.22061826] [0.32743575 0.37311306 0.64117891] [0.17256425 0.62688694 0.14117891] [0.67256425 0.87311306 0.85882109] [0.82743575 0.12688694 0.35882109] [0.46515407 0.59279475 0.27537516] [0.03484593 0.40720525 0.77537516] [0.53484593 0.09279475 0.22462484] [0.96515407 0.90720525 0.72462484] [0.39407326 0.8729229 0.40769932] [0.10592674 0.1270771 0.90769932] [0.60592674 0.3729229 0.09230068] [0.89407326 0.6270771 0.59230068] [0.7627347 0.61708024 0.01237137] [0.7372653 0.38291976 0.51237137] [0.2372653 0.11708024 0.48762863] [0.2627347 0.88291976 0.98762863] [0.39214119 0.4703275 0.7387376 ] [0.10785881 0.5296725 0.2387376 ] [0.60785881 0.9703275 0.7612624 ] [0.89214119 0.0296725 0.2612624 ] [0.49866763 0.77328075 0.35883151] [0.00133237 0.22671925 0.85883151] [0.50133237 0.27328075 0.14116849] [0.99866763 0.72671925 0.64116849]] cellpar = Cell([8.040164360523894, 4.049195603757207, 7.818667573108569]) forces = [[ 2.55764120e-10 1.64746612e-09 3.94429402e-10] [-2.55764120e-10 -1.64746612e-09 3.94429402e-10] [-2.55764120e-10 1.64746612e-09 -3.94429402e-10] [ 2.55764120e-10 -1.64746612e-09 -3.94429402e-10] [ 5.02329131e-10 -1.73621389e-09 -2.26323171e-09] [-5.02329131e-10 1.73621389e-09 -2.26323171e-09] [-5.02329131e-10 -1.73621389e-09 2.26323171e-09] [ 5.02329131e-10 1.73621389e-09 2.26323171e-09] [ 4.00317236e-09 1.10325833e-10 2.63196631e-09] [-4.00317236e-09 -1.10325833e-10 2.63196631e-09] [-4.00317236e-09 1.10325833e-10 -2.63196631e-09] [ 4.00317236e-09 -1.10325833e-10 -2.63196631e-09] [-1.75485938e-09 3.97208843e-09 3.30099267e-09] [ 1.75485938e-09 -3.97208843e-09 3.30099267e-09] [ 1.75485938e-09 3.97208843e-09 -3.30099267e-09] [-1.75485938e-09 -3.97208843e-09 -3.30099267e-09] [-1.26415939e-09 2.87748166e-09 7.49456482e-09] [ 1.26415939e-09 -2.87748166e-09 7.49456482e-09] [ 1.26415939e-09 2.87748166e-09 -7.49456482e-09] [-1.26415939e-09 -2.87748166e-09 -7.49456482e-09] [ 4.27997434e-10 -3.30730978e-09 -4.71395371e-09] [-4.27997434e-10 3.30730978e-09 -4.71395371e-09] [-4.27997434e-10 -3.30730978e-09 4.71395371e-09] [ 4.27997434e-10 3.30730978e-09 4.71395371e-09] [ 3.02460787e-09 1.44627147e-09 3.01465783e-09] [-3.02460787e-09 -1.44627147e-09 3.01465783e-09] [-3.02460787e-09 1.44627147e-09 -3.01465783e-09] [ 3.02460787e-09 -1.44627147e-09 -3.01465783e-09] [ 3.72419153e-09 -2.28819908e-09 -5.82474576e-09] [-3.72419153e-09 2.28819908e-09 -5.82474576e-09] [-3.72419153e-09 -2.28819908e-09 5.82474576e-09] [ 3.72419153e-09 2.28819908e-09 5.82474576e-09] [ 3.00109567e-09 2.84369974e-10 -7.45797282e-09] [-3.00109567e-09 -2.84369974e-10 -7.45797282e-09] [-3.00109567e-09 2.84369974e-10 7.45797282e-09] [ 3.00109567e-09 -2.84369974e-10 7.45797282e-09]] stress = [7.77715448e-11 3.54305412e-10 2.09050101e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.802417600128095 =============================================== ==== 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 17:05:36 -138.078225 0.524398 BFGS: 1 17:05:36 -138.133548 0.334495 BFGS: 2 17:05:36 -138.176539 0.073516 BFGS: 3 17:05:36 -138.178515 0.064796 BFGS: 4 17:05:36 -138.181956 0.080375 BFGS: 5 17:05:36 -138.188156 0.124139 BFGS: 6 17:05:37 -138.198062 0.187952 BFGS: 7 17:05:37 -138.207583 0.170655 BFGS: 8 17:05:38 -138.213016 0.091780 BFGS: 9 17:05:38 -138.215126 0.090003 BFGS: 10 17:05:39 -138.217021 0.085354 BFGS: 11 17:05:39 -138.220545 0.105359 BFGS: 12 17:05:39 -138.223605 0.104734 BFGS: 13 17:05:40 -138.225345 0.052007 BFGS: 14 17:05:40 -138.226150 0.039928 BFGS: 15 17:05:41 -138.226630 0.035031 BFGS: 16 17:05:41 -138.227439 0.052233 BFGS: 17 17:05:41 -138.228319 0.055494 BFGS: 18 17:05:42 -138.229469 0.067013 BFGS: 19 17:05:42 -138.230851 0.074499 BFGS: 20 17:05:43 -138.232283 0.064847 BFGS: 21 17:05:43 -138.233228 0.040921 BFGS: 22 17:05:43 -138.233751 0.033796 BFGS: 23 17:05:44 -138.234237 0.042378 BFGS: 24 17:05:44 -138.235015 0.057041 BFGS: 25 17:05:45 -138.236149 0.057345 BFGS: 26 17:05:45 -138.237202 0.043664 BFGS: 27 17:05:46 -138.237910 0.031892 BFGS: 28 17:05:46 -138.238298 0.033382 BFGS: 29 17:05:47 -138.238794 0.044963 BFGS: 30 17:05:47 -138.239751 0.057243 BFGS: 31 17:05:48 -138.241145 0.065484 BFGS: 32 17:05:48 -138.242518 0.053909 BFGS: 33 17:05:49 -138.243412 0.050575 BFGS: 34 17:05:50 -138.243983 0.047185 BFGS: 35 17:05:50 -138.244585 0.040870 BFGS: 36 17:05:51 -138.245483 0.051129 BFGS: 37 17:05:51 -138.246601 0.050983 BFGS: 38 17:05:52 -138.247725 0.041846 BFGS: 39 17:05:52 -138.248638 0.043100 BFGS: 40 17:05:52 -138.249327 0.043426 BFGS: 41 17:05:52 -138.249937 0.036826 BFGS: 42 17:05:53 -138.250722 0.036867 BFGS: 43 17:05:53 -138.251626 0.046446 BFGS: 44 17:05:53 -138.252651 0.043556 BFGS: 45 17:05:54 -138.253394 0.035928 BFGS: 46 17:05:54 -138.253840 0.025347 BFGS: 47 17:05:55 -138.254116 0.027711 BFGS: 48 17:05:56 -138.254527 0.029086 BFGS: 49 17:05:57 -138.255288 0.042711 BFGS: 50 17:05:57 -138.256477 0.051249 BFGS: 51 17:05:58 -138.257611 0.041490 BFGS: 52 17:05:59 -138.258294 0.023674 BFGS: 53 17:06:00 -138.258528 0.021673 BFGS: 54 17:06:00 -138.258754 0.026289 BFGS: 55 17:06:00 -138.259054 0.031862 BFGS: 56 17:06:01 -138.259554 0.031965 BFGS: 57 17:06:01 -138.260078 0.021441 BFGS: 58 17:06:02 -138.260372 0.018223 BFGS: 59 17:06:02 -138.260445 0.016926 BFGS: 60 17:06:03 -138.260591 0.018518 BFGS: 61 17:06:03 -138.260912 0.023015 BFGS: 62 17:06:04 -138.261531 0.033501 BFGS: 63 17:06:04 -138.262422 0.039813 BFGS: 64 17:06:05 -138.263507 0.042199 BFGS: 65 17:06:05 -138.264836 0.040695 BFGS: 66 17:06:06 -138.266190 0.036506 BFGS: 67 17:06:06 -138.267551 0.032351 BFGS: 68 17:06:07 -138.268346 0.022506 BFGS: 69 17:06:07 -138.268465 0.016751 BFGS: 70 17:06:08 -138.268657 0.022632 BFGS: 71 17:06:09 -138.268808 0.023797 BFGS: 72 17:06:09 -138.269580 0.031154 BFGS: 73 17:06:10 -138.270795 0.044036 BFGS: 74 17:06:11 -138.271815 0.043668 BFGS: 75 17:06:11 -138.272618 0.038360 BFGS: 76 17:06:11 -138.273254 0.030977 BFGS: 77 17:06:12 -138.273854 0.023160 BFGS: 78 17:06:12 -138.274191 0.017177 BFGS: 79 17:06:13 -138.274407 0.017146 BFGS: 80 17:06:13 -138.274742 0.025867 BFGS: 81 17:06:14 -138.275381 0.034683 BFGS: 82 17:06:14 -138.276189 0.043269 BFGS: 83 17:06:15 -138.277107 0.051030 BFGS: 84 17:06:15 -138.278195 0.056191 BFGS: 85 17:06:15 -138.279430 0.057723 BFGS: 86 17:06:16 -138.280777 0.054060 BFGS: 87 17:06:16 -138.282121 0.039787 BFGS: 88 17:06:17 -138.282805 0.021123 BFGS: 89 17:06:17 -138.282874 0.019428 BFGS: 90 17:06:17 -138.283093 0.018950 BFGS: 91 17:06:18 -138.283230 0.022519 BFGS: 92 17:06:18 -138.283922 0.037227 BFGS: 93 17:06:19 -138.285229 0.046345 BFGS: 94 17:06:20 -138.286363 0.045644 BFGS: 95 17:06:20 -138.287151 0.040882 BFGS: 96 17:06:21 -138.287793 0.034234 BFGS: 97 17:06:22 -138.288305 0.026161 BFGS: 98 17:06:22 -138.288801 0.017043 BFGS: 99 17:06:23 -138.289030 0.012223 BFGS: 100 17:06:23 -138.289097 0.012721 BFGS: 101 17:06:24 -138.289138 0.012938 BFGS: 102 17:06:24 -138.289293 0.013422 BFGS: 103 17:06:25 -138.289534 0.021648 BFGS: 104 17:06:25 -138.289927 0.027083 BFGS: 105 17:06:26 -138.290256 0.018921 BFGS: 106 17:06:26 -138.290378 0.009989 BFGS: 107 17:06:27 -138.290391 0.009414 BFGS: 108 17:06:28 -138.290400 0.009414 BFGS: 109 17:06:28 -138.290419 0.009144 BFGS: 110 17:06:29 -138.290473 0.009903 BFGS: 111 17:06:30 -138.290600 0.015426 BFGS: 112 17:06:30 -138.290851 0.019413 BFGS: 113 17:06:31 -138.291042 0.018344 BFGS: 114 17:06:31 -138.291244 0.009264 BFGS: 115 17:06:31 -138.291299 0.004722 BFGS: 116 17:06:32 -138.291313 0.004778 BFGS: 117 17:06:33 -138.291326 0.004904 BFGS: 118 17:06:33 -138.291359 0.005547 BFGS: 119 17:06:34 -138.291417 0.008646 BFGS: 120 17:06:35 -138.291501 0.010555 BFGS: 121 17:06:35 -138.291567 0.007193 BFGS: 122 17:06:36 -138.291589 0.003395 BFGS: 123 17:06:36 -138.291595 0.003255 BFGS: 124 17:06:37 -138.291599 0.003218 BFGS: 125 17:06:38 -138.291609 0.003472 BFGS: 126 17:06:38 -138.291627 0.006021 BFGS: 127 17:06:39 -138.291663 0.009482 BFGS: 128 17:06:39 -138.291715 0.012285 BFGS: 129 17:06:40 -138.291763 0.011157 BFGS: 130 17:06:40 -138.291779 0.005918 BFGS: 131 17:06:41 -138.291778 0.001955 BFGS: 132 17:06:41 -138.291777 0.001562 BFGS: 133 17:06:41 -138.291778 0.001704 BFGS: 134 17:06:42 -138.291778 0.002157 BFGS: 135 17:06:43 -138.291780 0.002946 BFGS: 136 17:06:43 -138.291783 0.004349 BFGS: 137 17:06:43 -138.291790 0.005135 BFGS: 138 17:06:44 -138.291799 0.004009 BFGS: 139 17:06:44 -138.291806 0.001581 BFGS: 140 17:06:44 -138.291810 0.000388 BFGS: 141 17:06:44 -138.291811 0.000291 BFGS: 142 17:06:45 -138.291811 0.000274 BFGS: 143 17:06:45 -138.291812 0.000277 BFGS: 144 17:06:46 -138.291812 0.000308 BFGS: 145 17:06:46 -138.291812 0.000440 BFGS: 146 17:06:47 -138.291811 0.000556 BFGS: 147 17:06:47 -138.291811 0.000469 BFGS: 148 17:06:47 -138.291810 0.000292 BFGS: 149 17:06:48 -138.291810 0.000210 BFGS: 150 17:06:48 -138.291810 0.000196 BFGS: 151 17:06:49 -138.291810 0.000221 BFGS: 152 17:06:49 -138.291810 0.000341 BFGS: 153 17:06:50 -138.291810 0.000508 BFGS: 154 17:06:50 -138.291810 0.000710 BFGS: 155 17:06:51 -138.291809 0.000808 BFGS: 156 17:06:51 -138.291807 0.000615 BFGS: 157 17:06:52 -138.291806 0.000229 BFGS: 158 17:06:52 -138.291806 0.000029 BFGS: 159 17:06:52 -138.291806 0.000003 BFGS: 160 17:06:52 -138.291806 0.000003 BFGS: 161 17:06:52 -138.291806 0.000003 BFGS: 162 17:06:52 -138.291806 0.000003 BFGS: 163 17:06:53 -138.291806 0.000003 BFGS: 164 17:06:54 -138.291806 0.000003 BFGS: 165 17:06:54 -138.291806 0.000003 BFGS: 166 17:06:55 -138.291806 0.000003 BFGS: 167 17:06:56 -138.291806 0.000003 BFGS: 168 17:06:56 -138.291806 0.000006 BFGS: 169 17:06:56 -138.291806 0.000008 BFGS: 170 17:06:57 -138.291806 0.000009 BFGS: 171 17:06:57 -138.291806 0.000006 BFGS: 172 17:06:58 -138.291806 0.000002 BFGS: 173 17:06:58 -138.291806 0.000000 BFGS: 174 17:06:59 -138.291806 0.000000 BFGS: 175 17:07:00 -138.291806 0.000000 BFGS: 176 17:07:00 -138.291806 0.000000 BFGS: 177 17:07:01 -138.291806 0.000000 BFGS: 178 17:07:01 -138.291806 0.000000 BFGS: 179 17:07:02 -138.291806 0.000000 BFGS: 180 17:07:03 -138.291806 0.000000 BFGS: 181 17:07:03 -138.291806 0.000000 BFGS: 182 17:07:03 -138.291806 0.000000 BFGS: 183 17:07:04 -138.291806 0.000000 BFGS: 184 17:07:04 -138.291806 0.000000 BFGS: 185 17:07:05 -138.291806 0.000000 BFGS: 186 17:07:05 -138.291806 0.000000 BFGS: 187 17:07:06 -138.291806 0.000000 Minimization converged after 187 steps. Maximum force component: 7.502373377456534e-09 eV/Angstrom Maximum stress component: 2.406454786759148e-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 = [[0.11029049 0.70106667 0.27143505] [0.38970951 0.29893333 0.77143505] [0.88970951 0.20106667 0.22856495] [0.61029049 0.79893333 0.72856495] [0.07283416 0.84314856 0.99571901] [0.42716584 0.15685144 0.49571901] [0.92716584 0.34314856 0.50428099] [0.57283416 0.65685144 0.00428099] [0.72331343 0.53157956 0.43991219] [0.77668657 0.46842044 0.93991219] [0.27668657 0.03157956 0.06008781] [0.22331343 0.96842044 0.56008781] [0.57336256 0.3995258 0.37102854] [0.92663744 0.6004742 0.87102854] [0.42663744 0.8995258 0.12897146] [0.07336256 0.1004742 0.62897146] [0.63692873 0.17225838 0.87743472] [0.86307127 0.82774162 0.37743472] [0.36307127 0.67225838 0.62256528] [0.13692873 0.32774162 0.12256528] [0.77336569 0.02788198 0.78445779] [0.72663431 0.97211802 0.28445779] [0.22663431 0.52788198 0.71554221] [0.27336569 0.47211802 0.21554221] [0.02092836 0.7501831 0.13103901] [0.47907164 0.2498169 0.63103901] [0.97907164 0.2501831 0.36896099] [0.52092836 0.7498169 0.86896099] [0.64409169 0.49081006 0.26676895] [0.85590831 0.50918994 0.76676895] [0.35590831 0.99081006 0.23323105] [0.14409169 0.00918994 0.73323105] [0.73754799 0.10999839 0.96298562] [0.76245201 0.89000161 0.46298562] [0.26245201 0.60999839 0.53701438] [0.23754799 0.39000161 0.03701438]] cellpar = Cell([8.054600554020386, 7.724674747984568, 4.115877309370218]) forces = [[ 6.00579977e-09 -3.22526468e-09 3.09039367e-09] [-6.00579977e-09 3.22526468e-09 3.09039367e-09] [-6.00579977e-09 -3.22526468e-09 -3.09039367e-09] [ 6.00579977e-09 3.22526468e-09 -3.09039367e-09] [ 6.75006302e-10 -8.29859034e-10 -7.32808173e-10] [-6.75006302e-10 8.29859034e-10 -7.32808173e-10] [-6.75006302e-10 -8.29859034e-10 7.32808173e-10] [ 6.75006302e-10 8.29859034e-10 7.32808173e-10] [-7.92989630e-11 3.95069876e-10 1.13880501e-09] [ 7.92989630e-11 -3.95069876e-10 1.13880501e-09] [ 7.92989630e-11 3.95069876e-10 -1.13880501e-09] [-7.92989630e-11 -3.95069876e-10 -1.13880501e-09] [-3.95481981e-09 -3.86774688e-09 1.66309306e-09] [ 3.95481981e-09 3.86774688e-09 1.66309306e-09] [ 3.95481981e-09 -3.86774688e-09 -1.66309306e-09] [-3.95481981e-09 3.86774688e-09 -1.66309306e-09] [ 2.35290562e-09 -5.18636640e-10 1.84427942e-09] [-2.35290562e-09 5.18636640e-10 1.84427942e-09] [-2.35290562e-09 -5.18636640e-10 -1.84427942e-09] [ 2.35290562e-09 5.18636640e-10 -1.84427942e-09] [ 3.58349734e-10 5.21905002e-10 1.15838430e-09] [-3.58349734e-10 -5.21905002e-10 1.15838430e-09] [-3.58349734e-10 5.21905002e-10 -1.15838430e-09] [ 3.58349734e-10 -5.21905002e-10 -1.15838430e-09] [-7.50237338e-09 6.90936775e-09 -3.96594483e-10] [ 7.50237338e-09 -6.90936775e-09 -3.96594483e-10] [ 7.50237338e-09 6.90936775e-09 3.96594483e-10] [-7.50237338e-09 -6.90936775e-09 3.96594483e-10] [ 5.62596825e-09 6.25454817e-09 -4.67105692e-09] [-5.62596825e-09 -6.25454817e-09 -4.67105692e-09] [-5.62596825e-09 6.25454817e-09 4.67105692e-09] [ 5.62596825e-09 -6.25454817e-09 4.67105692e-09] [-4.28905166e-09 -4.65454995e-10 -4.31007639e-09] [ 4.28905166e-09 4.65454995e-10 -4.31007639e-09] [ 4.28905166e-09 -4.65454995e-10 4.31007639e-09] [-4.28905166e-09 4.65454995e-10 4.31007639e-09]] stress = [-1.27695876e-10 -2.40645479e-10 -2.33148932e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8052216144439166 =============================================== 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