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 15:09:09 -135.225220 0.724128 BFGS: 1 15:09:09 -135.400021 0.589645 BFGS: 2 15:09:09 -135.743991 0.303764 BFGS: 3 15:09:09 -135.764157 0.269426 BFGS: 4 15:09:09 -135.785137 0.279673 BFGS: 5 15:09:10 -135.808216 0.302020 BFGS: 6 15:09:10 -135.842310 0.321601 BFGS: 7 15:09:10 -135.884447 0.330400 BFGS: 8 15:09:10 -135.917618 0.327273 BFGS: 9 15:09:10 -135.942106 0.318623 BFGS: 10 15:09:10 -135.964789 0.312195 BFGS: 11 15:09:10 -135.997621 0.304705 BFGS: 12 15:09:10 -136.028563 0.297798 BFGS: 13 15:09:10 -136.064172 0.327012 BFGS: 14 15:09:11 -136.098382 0.325996 BFGS: 15 15:09:11 -136.127729 0.364435 BFGS: 16 15:09:12 -136.159219 0.387063 BFGS: 17 15:09:12 -136.190911 0.393636 BFGS: 18 15:09:13 -136.230360 0.388950 BFGS: 19 15:09:13 -136.258735 0.384608 BFGS: 20 15:09:14 -136.285512 0.376613 BFGS: 21 15:09:14 -136.310774 0.366479 BFGS: 22 15:09:14 -136.334722 0.354899 BFGS: 23 15:09:15 -136.357809 0.342062 BFGS: 24 15:09:15 -136.379762 0.328873 BFGS: 25 15:09:15 -136.401020 0.315132 BFGS: 26 15:09:16 -136.421734 0.301242 BFGS: 27 15:09:16 -136.446372 0.289141 BFGS: 28 15:09:16 -136.466217 0.275156 BFGS: 29 15:09:16 -136.486155 0.262347 BFGS: 30 15:09:17 -136.506024 0.250024 BFGS: 31 15:09:17 -136.525937 0.238408 BFGS: 32 15:09:18 -136.545966 0.227523 BFGS: 33 15:09:18 -136.566184 0.225964 BFGS: 34 15:09:18 -136.586650 0.237999 BFGS: 35 15:09:19 -136.607415 0.249534 BFGS: 36 15:09:19 -136.632045 0.260566 BFGS: 37 15:09:19 -136.653342 0.271171 BFGS: 38 15:09:19 -136.675146 0.281184 BFGS: 39 15:09:20 -136.697412 0.290665 BFGS: 40 15:09:20 -136.720129 0.299664 BFGS: 41 15:09:20 -136.757206 0.310380 BFGS: 42 15:09:20 -136.786526 0.319526 BFGS: 43 15:09:21 -136.810151 0.326675 BFGS: 44 15:09:21 -136.839987 0.333485 BFGS: 45 15:09:22 -136.870139 0.340753 BFGS: 46 15:09:22 -136.895033 0.346512 BFGS: 47 15:09:22 -136.937256 0.352641 BFGS: 48 15:09:23 -136.971425 0.358640 BFGS: 49 15:09:23 -136.997338 0.363227 BFGS: 50 15:09:23 -137.024607 0.367340 BFGS: 51 15:09:24 -137.056052 0.370725 BFGS: 52 15:09:24 -137.083018 0.374675 BFGS: 53 15:09:24 -137.120560 0.376824 BFGS: 54 15:09:25 -137.167935 0.379172 BFGS: 55 15:09:25 -137.205269 0.380849 BFGS: 56 15:09:25 -137.232332 0.381082 BFGS: 57 15:09:25 -137.259607 0.380419 BFGS: 58 15:09:26 -137.296126 0.380897 BFGS: 59 15:09:26 -137.335344 0.377287 BFGS: 60 15:09:26 -137.371066 0.371351 BFGS: 61 15:09:26 -137.401089 0.362450 BFGS: 62 15:09:27 -137.452203 0.350120 BFGS: 63 15:09:27 -137.485140 0.332715 BFGS: 64 15:09:27 -137.535211 0.306170 BFGS: 65 15:09:28 -137.606210 0.288887 BFGS: 66 15:09:28 -137.675923 0.299258 BFGS: 67 15:09:28 -137.744473 0.324438 BFGS: 68 15:09:29 -137.806992 0.335261 BFGS: 69 15:09:29 -137.857208 0.303890 BFGS: 70 15:09:29 -137.878702 0.231701 BFGS: 71 15:09:29 -137.907620 0.229969 BFGS: 72 15:09:30 -137.941417 0.171260 BFGS: 73 15:09:30 -137.962565 0.117226 BFGS: 74 15:09:30 -137.976131 0.121498 BFGS: 75 15:09:30 -137.998822 0.128402 BFGS: 76 15:09:31 -138.009099 0.134603 BFGS: 77 15:09:31 -138.018821 0.138654 BFGS: 78 15:09:31 -138.027806 0.141070 BFGS: 79 15:09:32 -138.045748 0.141864 BFGS: 80 15:09:32 -138.053372 0.142829 BFGS: 81 15:09:32 -138.060758 0.144387 BFGS: 82 15:09:32 -138.068518 0.142217 BFGS: 83 15:09:33 -138.076597 0.139400 BFGS: 84 15:09:33 -138.084414 0.135434 BFGS: 85 15:09:33 -138.107164 0.132017 BFGS: 86 15:09:33 -138.114479 0.129659 BFGS: 87 15:09:33 -138.128828 0.129510 BFGS: 88 15:09:34 -138.144472 0.127347 BFGS: 89 15:09:34 -138.155678 0.126272 BFGS: 90 15:09:34 -138.191386 0.123099 BFGS: 91 15:09:35 -138.199897 0.124748 BFGS: 92 15:09:35 -138.209398 0.126571 BFGS: 93 15:09:35 -138.221936 0.128449 BFGS: 94 15:09:35 -138.233075 0.130235 BFGS: 95 15:09:36 -138.245398 0.133429 BFGS: 96 15:09:36 -138.276461 0.135445 BFGS: 97 15:09:36 -138.293731 0.137004 BFGS: 98 15:09:37 -138.323599 0.134139 BFGS: 99 15:09:37 -138.336442 0.140130 BFGS: 100 15:09:37 -138.346022 0.131668 BFGS: 101 15:09:37 -138.342365 0.115765 BFGS: 102 15:09:38 -138.332658 0.098364 BFGS: 103 15:09:38 -138.340289 0.071447 BFGS: 104 15:09:38 -138.344523 0.054474 BFGS: 105 15:09:38 -138.347147 0.049124 BFGS: 106 15:09:39 -138.375764 0.059534 BFGS: 107 15:09:39 -138.377105 0.064167 BFGS: 108 15:09:39 -138.384782 0.045586 BFGS: 109 15:09:39 -138.385826 0.026428 BFGS: 110 15:09:40 -138.386094 0.025204 BFGS: 111 15:09:40 -138.381719 0.032443 BFGS: 112 15:09:40 -138.382341 0.041169 BFGS: 113 15:09:40 -138.383110 0.038265 BFGS: 114 15:09:41 -138.384565 0.015830 BFGS: 115 15:09:41 -138.384896 0.010820 BFGS: 116 15:09:41 -138.384987 0.005770 BFGS: 117 15:09:41 -138.384993 0.006193 BFGS: 118 15:09:42 -138.384991 0.006253 BFGS: 119 15:09:42 -138.384988 0.006233 BFGS: 120 15:09:43 -138.384987 0.006182 BFGS: 121 15:09:43 -138.384989 0.006096 BFGS: 122 15:09:43 -138.384997 0.005921 BFGS: 123 15:09:43 -138.385024 0.006125 BFGS: 124 15:09:44 -138.385091 0.009635 BFGS: 125 15:09:44 -138.385247 0.016376 BFGS: 126 15:09:44 -138.385553 0.024853 BFGS: 127 15:09:44 -138.403079 0.030670 BFGS: 128 15:09:45 -138.403384 0.033474 BFGS: 129 15:09:45 -138.403823 0.025432 BFGS: 130 15:09:45 -138.404115 0.018506 BFGS: 131 15:09:46 -138.404293 0.011071 BFGS: 132 15:09:46 -138.404356 0.005964 BFGS: 133 15:09:46 -138.404381 0.005334 BFGS: 134 15:09:47 -138.404401 0.005283 BFGS: 135 15:09:47 -138.404426 0.004721 BFGS: 136 15:09:47 -138.404617 0.009677 BFGS: 137 15:09:47 -138.404698 0.007757 BFGS: 138 15:09:48 -138.404733 0.003797 BFGS: 139 15:09:48 -138.404740 0.003029 BFGS: 140 15:09:48 -138.404743 0.003282 BFGS: 141 15:09:48 -138.404746 0.003434 BFGS: 142 15:09:48 -138.404748 0.003479 BFGS: 143 15:09:49 -138.404750 0.003555 BFGS: 144 15:09:49 -138.404750 0.003569 BFGS: 145 15:09:49 -138.404753 0.003667 BFGS: 146 15:09:49 -138.404757 0.003794 BFGS: 147 15:09:49 -138.404765 0.004138 BFGS: 148 15:09:50 -138.404779 0.005890 BFGS: 149 15:09:50 -138.404805 0.008768 BFGS: 150 15:09:50 -138.404847 0.011385 BFGS: 151 15:09:50 -138.404893 0.011012 BFGS: 152 15:09:51 -138.404912 0.006100 BFGS: 153 15:09:51 -138.404906 0.001386 BFGS: 154 15:09:51 -138.404902 0.000051 BFGS: 155 15:09:51 -138.404902 0.000013 BFGS: 156 15:09:52 -138.404902 0.000002 BFGS: 157 15:09:52 -138.404902 0.000001 BFGS: 158 15:09:52 -138.404902 0.000000 BFGS: 159 15:09:52 -138.404902 0.000000 BFGS: 160 15:09:52 -138.404902 0.000000 Minimization converged after 160 steps. Maximum force component: 3.536502082242175e-09 eV/Angstrom Maximum stress component: 1.2931698235852533e-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 = [[0.90936845 0.33911503 0.30842405] [0.09063155 0.66088497 0.80842405] [0.16088497 0.40936845 0.55842405] [0.83911503 0.59063155 0.05842405] [0.59063155 0.83911503 0.94157595] [0.40936845 0.16088497 0.44157595] [0.33911503 0.90936845 0.69157595] [0.66088497 0.09063155 0.19157595] [0.07713404 0.10672253 0.34461682] [0.92286596 0.89327747 0.84461682] [0.39327747 0.57713404 0.59461682] [0.60672253 0.42286596 0.09461682] [0.42286596 0.60672253 0.90538318] [0.57713404 0.39327747 0.40538318] [0.10672253 0.07713404 0.65538318] [0.89327747 0.92286596 0.15538318] [0.21518475 0.346202 0.10664439] [0.78481525 0.653798 0.60664439] [0.153798 0.71518475 0.35664439] [0.846202 0.28481525 0.85664439] [0.28481525 0.846202 0.14335561] [0.71518475 0.153798 0.64335561] [0.346202 0.21518475 0.89335561] [0.653798 0.78481525 0.39335561] [0.34664976 0.34664976 0. ] [0.65335024 0.65335024 0.5 ] [0.15335024 0.84664976 0.25 ] [0.84664976 0.15335024 0.75 ] [0.07096007 0.28028127 0.33238783] [0.92903993 0.71971873 0.83238783] [0.21971873 0.57096007 0.58238783] [0.78028127 0.42903993 0.08238783] [0.42903993 0.78028127 0.91761217] [0.57096007 0.21971873 0.41761217] [0.28028127 0.07096007 0.66761217] [0.71971873 0.92903993 0.16761217]] cellpar = Cell([[5.814698147032957, -1.494961773428088e-36, 6.863980931755341e-40], [1.6404050790328266e-36, 5.814698147032987, -8.574058188276212e-18], [-1.6102936981002852e-37, -9.033786640084041e-18, 6.2169907305675585]]) forces = [[ 3.50307753e-09 -1.54487057e-09 1.94307762e-10] [-3.50307753e-09 1.54487057e-09 1.94307762e-10] [ 1.54487057e-09 3.50307753e-09 1.94307762e-10] [-1.54487057e-09 -3.50307753e-09 1.94307762e-10] [-3.50307753e-09 -1.54487057e-09 -1.94307762e-10] [ 3.50307753e-09 1.54487057e-09 -1.94307762e-10] [-1.54487057e-09 3.50307753e-09 -1.94307762e-10] [ 1.54487057e-09 -3.50307753e-09 -1.94307762e-10] [-3.21660819e-10 2.63677861e-10 -6.28679144e-10] [ 3.21660819e-10 -2.63677861e-10 -6.28679144e-10] [-2.63677861e-10 -3.21660819e-10 -6.28679144e-10] [ 2.63677861e-10 3.21660819e-10 -6.28679144e-10] [ 3.21660819e-10 2.63677861e-10 6.28679144e-10] [-3.21660819e-10 -2.63677861e-10 6.28679144e-10] [ 2.63677861e-10 -3.21660819e-10 6.28679144e-10] [-2.63677861e-10 3.21660819e-10 6.28679144e-10] [-2.55954727e-09 -2.17910326e-09 1.79681828e-09] [ 2.55954727e-09 2.17910326e-09 1.79681828e-09] [ 2.17910326e-09 -2.55954727e-09 1.79681828e-09] [-2.17910326e-09 2.55954727e-09 1.79681828e-09] [ 2.55954727e-09 -2.17910326e-09 -1.79681828e-09] [-2.55954727e-09 2.17910326e-09 -1.79681828e-09] [-2.17910326e-09 -2.55954727e-09 -1.79681828e-09] [ 2.17910326e-09 2.55954727e-09 -1.79681828e-09] [ 3.52716193e-09 3.52716193e-09 -5.19606927e-27] [-3.52716193e-09 -3.52716193e-09 5.20587795e-27] [-3.52716193e-09 3.52716193e-09 -5.20097361e-27] [ 3.52716193e-09 -3.52716193e-09 5.20097361e-27] [-3.53650208e-09 1.85082452e-09 -2.78933572e-09] [ 3.53650208e-09 -1.85082452e-09 -2.78933572e-09] [-1.85082452e-09 -3.53650208e-09 -2.78933572e-09] [ 1.85082452e-09 3.53650208e-09 -2.78933572e-09] [ 3.53650208e-09 1.85082452e-09 2.78933572e-09] [-3.53650208e-09 -1.85082452e-09 2.78933572e-09] [ 1.85082452e-09 -3.53650208e-09 2.78933572e-09] [-1.85082452e-09 3.53650208e-09 2.78933572e-09]] stress = [ 1.29316982e-10 1.29316982e-10 9.54024167e-11 5.39326723e-26 5.24686349e-49 -9.35145876e-63] energy per atom = -3.808886748078739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0