element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 16:21:12 -135.225220 0.724128 BFGS: 1 16:21:12 -135.400021 0.589645 BFGS: 2 16:21:13 -135.743991 0.303764 BFGS: 3 16:21:14 -135.764157 0.269426 BFGS: 4 16:21:14 -135.785137 0.279673 BFGS: 5 16:21:15 -135.808216 0.302020 BFGS: 6 16:21:15 -135.842310 0.321601 BFGS: 7 16:21:16 -135.884447 0.330400 BFGS: 8 16:21:16 -135.917618 0.327273 BFGS: 9 16:21:16 -135.942106 0.318623 BFGS: 10 16:21:16 -135.964789 0.312195 BFGS: 11 16:21:16 -135.997621 0.304705 BFGS: 12 16:21:16 -136.028563 0.297798 BFGS: 13 16:21:17 -136.064172 0.327012 BFGS: 14 16:21:17 -136.098382 0.325996 BFGS: 15 16:21:17 -136.127729 0.364435 BFGS: 16 16:21:17 -136.159219 0.387063 BFGS: 17 16:21:17 -136.190911 0.393636 BFGS: 18 16:21:18 -136.230360 0.388950 BFGS: 19 16:21:18 -136.258735 0.384608 BFGS: 20 16:21:18 -136.285512 0.376613 BFGS: 21 16:21:18 -136.310774 0.366479 BFGS: 22 16:21:18 -136.334722 0.354899 BFGS: 23 16:21:19 -136.357809 0.342062 BFGS: 24 16:21:19 -136.379762 0.328873 BFGS: 25 16:21:19 -136.401020 0.315132 BFGS: 26 16:21:19 -136.421734 0.301242 BFGS: 27 16:21:20 -136.446372 0.289141 BFGS: 28 16:21:20 -136.466217 0.275156 BFGS: 29 16:21:20 -136.486155 0.262347 BFGS: 30 16:21:20 -136.506024 0.250024 BFGS: 31 16:21:21 -136.525937 0.238408 BFGS: 32 16:21:21 -136.545966 0.227523 BFGS: 33 16:21:21 -136.566184 0.225964 BFGS: 34 16:21:21 -136.586650 0.237999 BFGS: 35 16:21:22 -136.607415 0.249534 BFGS: 36 16:21:22 -136.632045 0.260566 BFGS: 37 16:21:22 -136.653342 0.271171 BFGS: 38 16:21:22 -136.675146 0.281184 BFGS: 39 16:21:23 -136.697412 0.290665 BFGS: 40 16:21:23 -136.720129 0.299664 BFGS: 41 16:21:23 -136.757206 0.310380 BFGS: 42 16:21:23 -136.786526 0.319526 BFGS: 43 16:21:23 -136.810151 0.326675 BFGS: 44 16:21:24 -136.839987 0.333485 BFGS: 45 16:21:24 -136.870139 0.340753 BFGS: 46 16:21:24 -136.895033 0.346512 BFGS: 47 16:21:24 -136.937256 0.352641 BFGS: 48 16:21:25 -136.971425 0.358640 BFGS: 49 16:21:25 -136.997338 0.363227 BFGS: 50 16:21:25 -137.024607 0.367340 BFGS: 51 16:21:25 -137.056052 0.370725 BFGS: 52 16:21:25 -137.083018 0.374675 BFGS: 53 16:21:26 -137.120560 0.376824 BFGS: 54 16:21:26 -137.167935 0.379172 BFGS: 55 16:21:26 -137.205269 0.380849 BFGS: 56 16:21:26 -137.232332 0.381082 BFGS: 57 16:21:26 -137.259607 0.380419 BFGS: 58 16:21:26 -137.296126 0.380897 BFGS: 59 16:21:26 -137.335344 0.377287 BFGS: 60 16:21:26 -137.371066 0.371351 BFGS: 61 16:21:26 -137.401089 0.362450 BFGS: 62 16:21:26 -137.452203 0.350120 BFGS: 63 16:21:26 -137.485140 0.332715 BFGS: 64 16:21:27 -137.535211 0.306170 BFGS: 65 16:21:27 -137.606210 0.288887 BFGS: 66 16:21:27 -137.675923 0.299258 BFGS: 67 16:21:27 -137.744473 0.324438 BFGS: 68 16:21:27 -137.806992 0.335261 BFGS: 69 16:21:27 -137.857208 0.303890 BFGS: 70 16:21:27 -137.878702 0.231701 BFGS: 71 16:21:27 -137.907620 0.229969 BFGS: 72 16:21:27 -137.941417 0.171260 BFGS: 73 16:21:28 -137.962565 0.117226 BFGS: 74 16:21:28 -137.976131 0.121498 BFGS: 75 16:21:28 -137.998822 0.128402 BFGS: 76 16:21:28 -138.009099 0.134603 BFGS: 77 16:21:28 -138.018821 0.138654 BFGS: 78 16:21:28 -138.027806 0.141070 BFGS: 79 16:21:28 -138.045748 0.141864 BFGS: 80 16:21:28 -138.053372 0.142829 BFGS: 81 16:21:28 -138.060758 0.144387 BFGS: 82 16:21:28 -138.068518 0.142217 BFGS: 83 16:21:28 -138.076597 0.139400 BFGS: 84 16:21:29 -138.084414 0.135434 BFGS: 85 16:21:29 -138.107164 0.132017 BFGS: 86 16:21:29 -138.114479 0.129659 BFGS: 87 16:21:29 -138.128828 0.129510 BFGS: 88 16:21:29 -138.144472 0.127347 BFGS: 89 16:21:29 -138.155678 0.126272 BFGS: 90 16:21:29 -138.191386 0.123099 BFGS: 91 16:21:30 -138.199897 0.124748 BFGS: 92 16:21:30 -138.209398 0.126571 BFGS: 93 16:21:30 -138.221936 0.128449 BFGS: 94 16:21:30 -138.233075 0.130235 BFGS: 95 16:21:30 -138.245398 0.133429 BFGS: 96 16:21:30 -138.276461 0.135445 BFGS: 97 16:21:30 -138.293731 0.137004 BFGS: 98 16:21:30 -138.323599 0.134139 BFGS: 99 16:21:30 -138.336442 0.140130 BFGS: 100 16:21:30 -138.346022 0.131668 BFGS: 101 16:21:31 -138.342365 0.115765 BFGS: 102 16:21:31 -138.332658 0.098364 BFGS: 103 16:21:31 -138.340289 0.071447 BFGS: 104 16:21:31 -138.344523 0.054474 BFGS: 105 16:21:31 -138.347147 0.049124 BFGS: 106 16:21:31 -138.375764 0.059534 BFGS: 107 16:21:31 -138.377105 0.064167 BFGS: 108 16:21:31 -138.384782 0.045586 BFGS: 109 16:21:31 -138.385826 0.026428 BFGS: 110 16:21:32 -138.386094 0.025204 BFGS: 111 16:21:32 -138.381719 0.032443 BFGS: 112 16:21:32 -138.382341 0.041169 BFGS: 113 16:21:32 -138.383110 0.038265 BFGS: 114 16:21:32 -138.384565 0.015830 BFGS: 115 16:21:33 -138.384896 0.010820 BFGS: 116 16:21:33 -138.384987 0.005770 BFGS: 117 16:21:33 -138.384993 0.006193 BFGS: 118 16:21:33 -138.384991 0.006253 BFGS: 119 16:21:33 -138.384988 0.006233 BFGS: 120 16:21:33 -138.384987 0.006182 BFGS: 121 16:21:33 -138.384989 0.006096 BFGS: 122 16:21:34 -138.384997 0.005921 BFGS: 123 16:21:34 -138.385024 0.006125 BFGS: 124 16:21:34 -138.385091 0.009635 BFGS: 125 16:21:34 -138.385247 0.016376 BFGS: 126 16:21:34 -138.385553 0.024853 BFGS: 127 16:21:34 -138.403079 0.030670 BFGS: 128 16:21:34 -138.403384 0.033474 BFGS: 129 16:21:35 -138.403823 0.025432 BFGS: 130 16:21:35 -138.404115 0.018506 BFGS: 131 16:21:35 -138.404293 0.011071 BFGS: 132 16:21:35 -138.404356 0.005964 BFGS: 133 16:21:35 -138.404381 0.005334 BFGS: 134 16:21:35 -138.404401 0.005283 BFGS: 135 16:21:36 -138.404426 0.004721 BFGS: 136 16:21:36 -138.404617 0.009677 BFGS: 137 16:21:36 -138.404698 0.007757 BFGS: 138 16:21:36 -138.404733 0.003797 BFGS: 139 16:21:36 -138.404740 0.003029 BFGS: 140 16:21:36 -138.404743 0.003282 BFGS: 141 16:21:37 -138.404746 0.003434 BFGS: 142 16:21:37 -138.404748 0.003479 BFGS: 143 16:21:37 -138.404750 0.003555 BFGS: 144 16:21:37 -138.404750 0.003569 BFGS: 145 16:21:38 -138.404753 0.003667 BFGS: 146 16:21:38 -138.404757 0.003794 BFGS: 147 16:21:38 -138.404765 0.004138 BFGS: 148 16:21:38 -138.404779 0.005890 BFGS: 149 16:21:38 -138.404805 0.008768 BFGS: 150 16:21:38 -138.404847 0.011385 BFGS: 151 16:21:38 -138.404893 0.011012 BFGS: 152 16:21:38 -138.404912 0.006101 BFGS: 153 16:21:38 -138.404906 0.001386 BFGS: 154 16:21:38 -138.404902 0.000051 BFGS: 155 16:21:39 -138.404902 0.000013 BFGS: 156 16:21:39 -138.404902 0.000002 BFGS: 157 16:21:39 -138.404902 0.000001 BFGS: 158 16:21:39 -138.404902 0.000000 BFGS: 159 16:21:39 -138.404902 0.000000 BFGS: 160 16:21:39 -138.404902 0.000000 Minimization converged after 160 steps. Maximum force component: 4.0417003349046895e-09 eV/Angstrom Maximum stress component: 1.0699063169352169e-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 = [[9.09368447e-01 3.39115029e-01 3.08424055e-01] [9.06315533e-02 6.60884971e-01 8.08424055e-01] [1.60884971e-01 4.09368447e-01 5.58424055e-01] [8.39115029e-01 5.90631553e-01 5.84240548e-02] [5.90631553e-01 8.39115029e-01 9.41575945e-01] [4.09368447e-01 1.60884971e-01 4.41575945e-01] [3.39115029e-01 9.09368447e-01 6.91575945e-01] [6.60884971e-01 9.06315533e-02 1.91575945e-01] [7.71340364e-02 1.06722534e-01 3.44616817e-01] [9.22865964e-01 8.93277466e-01 8.44616817e-01] [3.93277466e-01 5.77134036e-01 5.94616817e-01] [6.06722534e-01 4.22865964e-01 9.46168166e-02] [4.22865964e-01 6.06722534e-01 9.05383183e-01] [5.77134036e-01 3.93277466e-01 4.05383183e-01] [1.06722534e-01 7.71340364e-02 6.55383183e-01] [8.93277466e-01 9.22865964e-01 1.55383183e-01] [2.15184752e-01 3.46201995e-01 1.06644390e-01] [7.84815248e-01 6.53798005e-01 6.06644390e-01] [1.53798005e-01 7.15184752e-01 3.56644390e-01] [8.46201995e-01 2.84815248e-01 8.56644390e-01] [2.84815248e-01 8.46201995e-01 1.43355610e-01] [7.15184752e-01 1.53798005e-01 6.43355610e-01] [3.46201995e-01 2.15184752e-01 8.93355610e-01] [6.53798005e-01 7.84815248e-01 3.93355610e-01] [3.46649756e-01 3.46649756e-01 3.89709423e-32] [6.53350244e-01 6.53350244e-01 5.00000000e-01] [1.53350244e-01 8.46649756e-01 2.50000000e-01] [8.46649756e-01 1.53350244e-01 7.50000000e-01] [7.09600698e-02 2.80281274e-01 3.32387830e-01] [9.29039930e-01 7.19718726e-01 8.32387830e-01] [2.19718726e-01 5.70960070e-01 5.82387830e-01] [7.80281274e-01 4.29039930e-01 8.23878299e-02] [4.29039930e-01 7.80281274e-01 9.17612170e-01] [5.70960070e-01 2.19718726e-01 4.17612170e-01] [2.80281274e-01 7.09600698e-02 6.67612170e-01] [7.19718726e-01 9.29039930e-01 1.67612170e-01]] cellpar = Cell([[5.81469814704739, -4.497389141993737e-36, 3.802354652666638e-37], [7.361504632282892e-36, 5.814698147047412, -2.104217634478512e-18], [1.6734134709858392e-35, -2.1228353232391862e-18, 6.216990730530654]]) forces = [[ 3.14288403e-09 -1.39093623e-09 1.55413063e-10] [-3.14288403e-09 1.39093623e-09 1.55413063e-10] [ 1.39093623e-09 3.14288403e-09 1.55413063e-10] [-1.39093623e-09 -3.14288403e-09 1.55413063e-10] [-3.14288403e-09 -1.39093623e-09 -1.55413063e-10] [ 3.14288403e-09 1.39093623e-09 -1.55413063e-10] [-1.39093623e-09 3.14288403e-09 -1.55413063e-10] [ 1.39093623e-09 -3.14288403e-09 -1.55413063e-10] [-3.47420597e-10 2.64427529e-10 -5.37546945e-10] [ 3.47420597e-10 -2.64427529e-10 -5.37546945e-10] [-2.64427529e-10 -3.47420597e-10 -5.37546945e-10] [ 2.64427529e-10 3.47420597e-10 -5.37546945e-10] [ 3.47420597e-10 2.64427529e-10 5.37546945e-10] [-3.47420597e-10 -2.64427529e-10 5.37546945e-10] [ 2.64427529e-10 -3.47420597e-10 5.37546945e-10] [-2.64427529e-10 3.47420597e-10 5.37546945e-10] [-2.98949973e-09 -2.15291309e-09 2.01495713e-09] [ 2.98949973e-09 2.15291309e-09 2.01495713e-09] [ 2.15291309e-09 -2.98949973e-09 2.01495713e-09] [-2.15291309e-09 2.98949973e-09 2.01495713e-09] [ 2.98949973e-09 -2.15291309e-09 -2.01495713e-09] [-2.98949973e-09 2.15291309e-09 -2.01495713e-09] [-2.15291309e-09 -2.98949973e-09 -2.01495713e-09] [ 2.15291309e-09 2.98949973e-09 -2.01495713e-09] [ 4.04170033e-09 4.04170033e-09 -1.46260681e-27] [-4.04170033e-09 -4.04170033e-09 1.46260681e-27] [-4.04170033e-09 4.04170033e-09 -1.46015464e-27] [ 4.04170033e-09 -4.04170033e-09 1.46383290e-27] [-3.25277958e-09 1.71038179e-09 -2.57264413e-09] [ 3.25277958e-09 -1.71038179e-09 -2.57264413e-09] [-1.71038179e-09 -3.25277958e-09 -2.57264413e-09] [ 1.71038179e-09 3.25277958e-09 -2.57264413e-09] [ 3.25277958e-09 1.71038179e-09 2.57264413e-09] [-3.25277958e-09 -1.71038179e-09 2.57264413e-09] [ 1.71038179e-09 -3.25277958e-09 2.57264413e-09] [-1.71038179e-09 3.25277958e-09 2.57264413e-09]] stress = [ 1.06990632e-10 1.06990632e-10 7.41966763e-11 2.10303423e-26 -5.96802544e-47 1.95244579e-62] energy per atom = -3.8088867480755275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0