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 18:45:25 -135.225220 0.7241 BFGS: 1 18:45:25 -135.400021 0.5896 BFGS: 2 18:45:25 -135.743991 0.3038 BFGS: 3 18:45:25 -135.764157 0.2694 BFGS: 4 18:45:25 -135.785137 0.2797 BFGS: 5 18:45:25 -135.808216 0.3020 BFGS: 6 18:45:25 -135.842310 0.3216 BFGS: 7 18:45:26 -135.884447 0.3304 BFGS: 8 18:45:26 -135.917618 0.3273 BFGS: 9 18:45:26 -135.942106 0.3186 BFGS: 10 18:45:26 -135.964789 0.3122 BFGS: 11 18:45:26 -135.997621 0.3047 BFGS: 12 18:45:26 -136.028563 0.2978 BFGS: 13 18:45:26 -136.064172 0.3270 BFGS: 14 18:45:26 -136.098382 0.3260 BFGS: 15 18:45:26 -136.127729 0.3644 BFGS: 16 18:45:26 -136.159219 0.3871 BFGS: 17 18:45:26 -136.190911 0.3936 BFGS: 18 18:45:26 -136.230360 0.3890 BFGS: 19 18:45:26 -136.258735 0.3846 BFGS: 20 18:45:26 -136.285512 0.3766 BFGS: 21 18:45:26 -136.310774 0.3665 BFGS: 22 18:45:26 -136.334722 0.3549 BFGS: 23 18:45:26 -136.357809 0.3421 BFGS: 24 18:45:27 -136.379762 0.3289 BFGS: 25 18:45:27 -136.401020 0.3151 BFGS: 26 18:45:27 -136.421734 0.3012 BFGS: 27 18:45:27 -136.446372 0.2891 BFGS: 28 18:45:27 -136.466217 0.2752 BFGS: 29 18:45:27 -136.486155 0.2623 BFGS: 30 18:45:27 -136.506024 0.2500 BFGS: 31 18:45:27 -136.525937 0.2384 BFGS: 32 18:45:27 -136.545966 0.2275 BFGS: 33 18:45:27 -136.566184 0.2260 BFGS: 34 18:45:27 -136.586650 0.2380 BFGS: 35 18:45:27 -136.607415 0.2495 BFGS: 36 18:45:27 -136.632045 0.2606 BFGS: 37 18:45:27 -136.653342 0.2712 BFGS: 38 18:45:27 -136.675146 0.2812 BFGS: 39 18:45:28 -136.697412 0.2907 BFGS: 40 18:45:28 -136.720129 0.2997 BFGS: 41 18:45:28 -136.757206 0.3104 BFGS: 42 18:45:28 -136.786526 0.3195 BFGS: 43 18:45:28 -136.810151 0.3267 BFGS: 44 18:45:28 -136.839987 0.3335 BFGS: 45 18:45:28 -136.870139 0.3408 BFGS: 46 18:45:28 -136.895033 0.3465 BFGS: 47 18:45:28 -136.937256 0.3526 BFGS: 48 18:45:28 -136.971425 0.3586 BFGS: 49 18:45:28 -136.997338 0.3632 BFGS: 50 18:45:28 -137.024607 0.3673 BFGS: 51 18:45:28 -137.056052 0.3707 BFGS: 52 18:45:28 -137.083018 0.3747 BFGS: 53 18:45:28 -137.120560 0.3768 BFGS: 54 18:45:29 -137.167935 0.3792 BFGS: 55 18:45:29 -137.205269 0.3808 BFGS: 56 18:45:29 -137.232332 0.3811 BFGS: 57 18:45:29 -137.259607 0.3804 BFGS: 58 18:45:29 -137.296126 0.3809 BFGS: 59 18:45:29 -137.335344 0.3773 BFGS: 60 18:45:29 -137.371066 0.3714 BFGS: 61 18:45:29 -137.401089 0.3624 BFGS: 62 18:45:29 -137.452203 0.3501 BFGS: 63 18:45:29 -137.485140 0.3327 BFGS: 64 18:45:29 -137.535211 0.3062 BFGS: 65 18:45:29 -137.606210 0.2889 BFGS: 66 18:45:29 -137.675923 0.2993 BFGS: 67 18:45:29 -137.744473 0.3244 BFGS: 68 18:45:30 -137.806992 0.3353 BFGS: 69 18:45:30 -137.857208 0.3039 BFGS: 70 18:45:30 -137.878702 0.2317 BFGS: 71 18:45:30 -137.907620 0.2300 BFGS: 72 18:45:30 -137.941417 0.1713 BFGS: 73 18:45:30 -137.962565 0.1172 BFGS: 74 18:45:30 -137.976131 0.1215 BFGS: 75 18:45:30 -137.998822 0.1284 BFGS: 76 18:45:30 -138.009099 0.1346 BFGS: 77 18:45:30 -138.018821 0.1387 BFGS: 78 18:45:30 -138.027806 0.1411 BFGS: 79 18:45:30 -138.045748 0.1419 BFGS: 80 18:45:30 -138.053372 0.1428 BFGS: 81 18:45:30 -138.060758 0.1444 BFGS: 82 18:45:31 -138.068518 0.1422 BFGS: 83 18:45:31 -138.076597 0.1394 BFGS: 84 18:45:31 -138.084414 0.1354 BFGS: 85 18:45:31 -138.107164 0.1320 BFGS: 86 18:45:31 -138.114479 0.1297 BFGS: 87 18:45:31 -138.128828 0.1295 BFGS: 88 18:45:31 -138.144472 0.1273 BFGS: 89 18:45:31 -138.155678 0.1263 BFGS: 90 18:45:31 -138.191386 0.1231 BFGS: 91 18:45:31 -138.199897 0.1247 BFGS: 92 18:45:31 -138.209398 0.1266 BFGS: 93 18:45:31 -138.221936 0.1284 BFGS: 94 18:45:31 -138.233075 0.1302 BFGS: 95 18:45:32 -138.245398 0.1334 BFGS: 96 18:45:32 -138.276461 0.1354 BFGS: 97 18:45:32 -138.293731 0.1370 BFGS: 98 18:45:32 -138.323599 0.1341 BFGS: 99 18:45:32 -138.336442 0.1401 BFGS: 100 18:45:32 -138.346022 0.1317 BFGS: 101 18:45:32 -138.342365 0.1158 BFGS: 102 18:45:32 -138.332658 0.0984 BFGS: 103 18:45:32 -138.340289 0.0714 BFGS: 104 18:45:32 -138.344523 0.0545 BFGS: 105 18:45:32 -138.347147 0.0491 BFGS: 106 18:45:32 -138.375764 0.0595 BFGS: 107 18:45:33 -138.377105 0.0642 BFGS: 108 18:45:33 -138.384782 0.0456 BFGS: 109 18:45:33 -138.385826 0.0264 BFGS: 110 18:45:33 -138.386094 0.0252 BFGS: 111 18:45:33 -138.381719 0.0324 BFGS: 112 18:45:33 -138.382341 0.0412 BFGS: 113 18:45:33 -138.383110 0.0383 BFGS: 114 18:45:33 -138.384565 0.0158 BFGS: 115 18:45:33 -138.384896 0.0108 BFGS: 116 18:45:33 -138.384987 0.0058 BFGS: 117 18:45:33 -138.384993 0.0062 BFGS: 118 18:45:33 -138.384991 0.0063 BFGS: 119 18:45:34 -138.384988 0.0062 BFGS: 120 18:45:34 -138.384987 0.0062 BFGS: 121 18:45:34 -138.384989 0.0061 BFGS: 122 18:45:34 -138.384997 0.0059 BFGS: 123 18:45:34 -138.385024 0.0061 BFGS: 124 18:45:34 -138.385091 0.0096 BFGS: 125 18:45:34 -138.385247 0.0164 BFGS: 126 18:45:34 -138.385553 0.0249 BFGS: 127 18:45:34 -138.403079 0.0307 BFGS: 128 18:45:34 -138.403384 0.0335 BFGS: 129 18:45:34 -138.403823 0.0254 BFGS: 130 18:45:35 -138.404115 0.0185 BFGS: 131 18:45:35 -138.404293 0.0111 BFGS: 132 18:45:35 -138.404356 0.0060 BFGS: 133 18:45:35 -138.404381 0.0053 BFGS: 134 18:45:35 -138.404401 0.0053 BFGS: 135 18:45:35 -138.404426 0.0047 BFGS: 136 18:45:35 -138.404617 0.0097 BFGS: 137 18:45:35 -138.404698 0.0078 BFGS: 138 18:45:35 -138.404733 0.0038 BFGS: 139 18:45:35 -138.404740 0.0030 BFGS: 140 18:45:35 -138.404743 0.0033 BFGS: 141 18:45:36 -138.404746 0.0034 BFGS: 142 18:45:36 -138.404748 0.0035 BFGS: 143 18:45:36 -138.404750 0.0036 BFGS: 144 18:45:36 -138.404750 0.0036 BFGS: 145 18:45:36 -138.404753 0.0037 BFGS: 146 18:45:36 -138.404757 0.0038 BFGS: 147 18:45:36 -138.404765 0.0041 BFGS: 148 18:45:36 -138.404779 0.0059 BFGS: 149 18:45:36 -138.404805 0.0088 BFGS: 150 18:45:36 -138.404847 0.0114 BFGS: 151 18:45:36 -138.404893 0.0110 BFGS: 152 18:45:36 -138.404912 0.0061 BFGS: 153 18:45:37 -138.404906 0.0014 BFGS: 154 18:45:37 -138.404902 0.0001 BFGS: 155 18:45:37 -138.404902 0.0000 BFGS: 156 18:45:37 -138.404902 0.0000 BFGS: 157 18:45:37 -138.404902 0.0000 BFGS: 158 18:45:37 -138.404902 0.0000 BFGS: 159 18:45:37 -138.404902 0.0000 BFGS: 160 18:45:37 -138.404902 0.0000 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