element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -90.793517 36.4044 BFGS: 1 16:01:05 -104.725335 12.3513 BFGS: 2 16:01:05 -109.439275 10.6677 BFGS: 3 16:01:05 -107.936872 9.9411 BFGS: 4 16:01:05 -109.652498 7.3618 BFGS: 5 16:01:05 -109.212662 11.6145 BFGS: 6 16:01:05 -110.901017 9.0896 BFGS: 7 16:01:06 -107.774065 14.2840 BFGS: 8 16:01:06 -109.467676 12.8091 BFGS: 9 16:01:06 -108.961930 14.5937 BFGS: 10 16:01:06 -110.926680 8.7932 BFGS: 11 16:01:06 -108.716744 11.9600 BFGS: 12 16:01:06 -111.022475 8.4385 BFGS: 13 16:01:06 -107.777478 13.2978 BFGS: 14 16:01:06 -110.257594 10.6884 BFGS: 15 16:01:06 -108.941820 11.7411 BFGS: 16 16:01:06 -111.098097 11.2632 BFGS: 17 16:01:06 -108.613295 13.0248 BFGS: 18 16:01:06 -110.293272 8.6589 BFGS: 19 16:01:06 -110.242930 9.5831 BFGS: 20 16:01:06 -111.315412 6.0284 BFGS: 21 16:01:06 -111.118924 6.4044 BFGS: 22 16:01:07 -111.025070 11.0278 BFGS: 23 16:01:07 -111.405469 5.7256 BFGS: 24 16:01:07 -111.515879 2.9961 BFGS: 25 16:01:07 -111.545383 2.5092 BFGS: 26 16:01:07 -111.557817 1.6463 BFGS: 27 16:01:07 -111.570746 1.0646 BFGS: 28 16:01:07 -111.578579 0.8402 BFGS: 29 16:01:07 -111.593911 1.0203 BFGS: 30 16:01:07 -111.603983 0.8885 BFGS: 31 16:01:07 -111.593552 2.0973 BFGS: 32 16:01:07 -111.617393 0.6254 BFGS: 33 16:01:07 -111.623246 0.3074 BFGS: 34 16:01:07 -111.646048 0.9913 BFGS: 35 16:01:07 -111.655179 0.6726 BFGS: 36 16:01:07 -111.658782 0.2967 BFGS: 37 16:01:08 -111.660575 0.3130 BFGS: 38 16:01:08 -111.663003 0.5511 BFGS: 39 16:01:08 -111.665522 0.5226 BFGS: 40 16:01:08 -111.668363 0.2682 BFGS: 41 16:01:08 -111.678978 0.4074 BFGS: 42 16:01:08 -111.683552 0.5961 BFGS: 43 16:01:08 -111.687658 0.5790 BFGS: 44 16:01:08 -111.690828 0.3735 BFGS: 45 16:01:08 -111.692334 0.2433 BFGS: 46 16:01:08 -111.693515 0.2759 BFGS: 47 16:01:08 -111.694816 0.3629 BFGS: 48 16:01:08 -111.696279 0.3685 BFGS: 49 16:01:08 -111.697897 0.2732 BFGS: 50 16:01:08 -111.707298 0.3214 BFGS: 51 16:01:09 -111.710538 0.3812 BFGS: 52 16:01:09 -111.714604 0.4655 BFGS: 53 16:01:09 -111.718557 0.4623 BFGS: 54 16:01:09 -111.729069 0.3947 BFGS: 55 16:01:09 -111.730597 0.3455 BFGS: 56 16:01:09 -111.731122 0.3027 BFGS: 57 16:01:09 -111.732502 0.3453 BFGS: 58 16:01:09 -111.733977 0.4478 BFGS: 59 16:01:09 -111.738047 0.5490 BFGS: 60 16:01:09 -111.741653 0.5896 BFGS: 61 16:01:09 -111.745433 0.5727 BFGS: 62 16:01:09 -111.749293 0.5401 BFGS: 63 16:01:09 -111.761733 0.5016 BFGS: 64 16:01:09 -111.765267 0.4671 BFGS: 65 16:01:09 -111.768834 0.4202 BFGS: 66 16:01:09 -111.772224 0.3708 BFGS: 67 16:01:09 -111.775375 0.3189 BFGS: 68 16:01:09 -111.778261 0.2675 BFGS: 69 16:01:09 -111.780868 0.2169 BFGS: 70 16:01:10 -111.790200 0.1698 BFGS: 71 16:01:10 -111.792034 0.1449 BFGS: 72 16:01:10 -111.793778 0.1271 BFGS: 73 16:01:10 -111.795319 0.1304 BFGS: 74 16:01:10 -111.804335 0.1494 BFGS: 75 16:01:10 -111.805526 0.1832 BFGS: 76 16:01:10 -111.806892 0.2267 BFGS: 77 16:01:10 -111.808941 0.2414 BFGS: 78 16:01:10 -111.805231 0.2400 BFGS: 79 16:01:10 -111.809726 0.2200 BFGS: 80 16:01:10 -111.815369 0.3721 BFGS: 81 16:01:10 -111.820990 0.2930 BFGS: 82 16:01:10 -111.824814 0.3485 BFGS: 83 16:01:10 -111.826679 0.2904 BFGS: 84 16:01:10 -111.827825 0.2512 BFGS: 85 16:01:11 -111.828465 0.1757 BFGS: 86 16:01:11 -111.828629 0.1300 BFGS: 87 16:01:11 -111.828660 0.1399 BFGS: 88 16:01:11 -111.828697 0.1689 BFGS: 89 16:01:11 -111.828710 0.1761 BFGS: 90 16:01:11 -111.828773 0.2009 BFGS: 91 16:01:11 -111.828867 0.2176 BFGS: 92 16:01:11 -111.829129 0.2892 BFGS: 93 16:01:11 -111.829652 0.3796 BFGS: 94 16:01:11 -111.830630 0.4783 BFGS: 95 16:01:11 -111.831672 0.4828 BFGS: 96 16:01:11 -111.832699 0.3695 BFGS: 97 16:01:11 -111.833100 0.1923 BFGS: 98 16:01:11 -111.833127 0.1736 BFGS: 99 16:01:11 -111.833129 0.1775 BFGS: 100 16:01:12 -111.833130 0.1775 BFGS: 101 16:01:12 -111.833131 0.1786 BFGS: 102 16:01:12 -111.833132 0.1791 BFGS: 103 16:01:12 -111.833136 0.1816 BFGS: 104 16:01:12 -111.833144 0.1850 BFGS: 105 16:01:12 -111.833166 0.1923 BFGS: 106 16:01:12 -111.833214 0.2051 BFGS: 107 16:01:12 -111.833326 0.2279 BFGS: 108 16:01:12 -111.833539 0.2613 BFGS: 109 16:01:12 -111.833778 0.2810 BFGS: 110 16:01:12 -111.834040 0.2810 BFGS: 111 16:01:12 -111.834272 0.2444 BFGS: 112 16:01:12 -111.834312 0.1830 BFGS: 113 16:01:12 -111.834314 0.1749 BFGS: 114 16:01:12 -111.834317 0.1660 BFGS: 115 16:01:12 -111.834323 0.1589 BFGS: 116 16:01:12 -111.834342 0.1473 BFGS: 117 16:01:12 -111.834398 0.1305 BFGS: 118 16:01:12 -111.834555 0.1538 BFGS: 119 16:01:12 -111.834814 0.1879 BFGS: 120 16:01:12 -111.835105 0.2198 BFGS: 121 16:01:12 -111.835431 0.2471 BFGS: 122 16:01:12 -111.835785 0.2691 BFGS: 123 16:01:13 -111.836164 0.2846 BFGS: 124 16:01:13 -111.836559 0.2929 BFGS: 125 16:01:13 -111.836949 0.2925 BFGS: 126 16:01:13 -111.837327 0.2847 BFGS: 127 16:01:13 -111.837687 0.3044 BFGS: 128 16:01:13 -111.838021 0.3227 BFGS: 129 16:01:13 -111.838340 0.3263 BFGS: 130 16:01:13 -111.838603 0.3669 BFGS: 131 16:01:13 -111.838927 0.2545 BFGS: 132 16:01:13 -111.839133 0.3310 BFGS: 133 16:01:13 -111.839341 0.3626 BFGS: 134 16:01:13 -111.839550 0.3811 BFGS: 135 16:01:13 -111.839762 0.3882 BFGS: 136 16:01:13 -111.839978 0.3856 BFGS: 137 16:01:13 -111.840197 0.3756 BFGS: 138 16:01:13 -111.840416 0.3603 BFGS: 139 16:01:13 -111.840632 0.3413 BFGS: 140 16:01:13 -111.840844 0.3197 BFGS: 141 16:01:13 -111.841049 0.2966 BFGS: 142 16:01:13 -111.841244 0.2730 BFGS: 143 16:01:14 -111.841430 0.2491 BFGS: 144 16:01:14 -111.841603 0.2272 BFGS: 145 16:01:14 -111.841766 0.2005 BFGS: 146 16:01:14 -111.841902 0.2096 BFGS: 147 16:01:14 -111.842066 0.0991 BFGS: 148 16:01:14 -111.842178 0.1452 BFGS: 149 16:01:14 -111.842280 0.1741 BFGS: 150 16:01:14 -111.842372 0.1951 BFGS: 151 16:01:14 -111.842460 0.2037 BFGS: 152 16:01:14 -111.842549 0.1947 BFGS: 153 16:01:14 -111.849832 0.1693 BFGS: 154 16:01:14 -111.849916 0.1802 BFGS: 155 16:01:14 -111.850018 0.1371 BFGS: 156 16:01:14 -111.850091 0.1403 BFGS: 157 16:01:14 -111.850177 0.0996 BFGS: 158 16:01:14 -111.850232 0.1273 BFGS: 159 16:01:14 -111.850302 0.0995 BFGS: 160 16:01:14 -111.850356 0.1098 BFGS: 161 16:01:14 -111.857705 0.0794 BFGS: 162 16:01:14 -111.857765 0.0882 BFGS: 163 16:01:15 -111.857835 0.0662 BFGS: 164 16:01:15 -111.857876 0.1053 BFGS: 165 16:01:15 -111.857932 0.0939 BFGS: 166 16:01:15 -111.857978 0.0904 BFGS: 167 16:01:15 -111.858020 0.0620 BFGS: 168 16:01:15 -111.858038 0.0981 BFGS: 169 16:01:15 -111.858062 0.0258 BFGS: 170 16:01:15 -111.858058 0.0642 BFGS: 171 16:01:15 -111.858063 0.0279 BFGS: 172 16:01:15 -111.858063 0.0115 BFGS: 173 16:01:15 -111.858063 0.0104 BFGS: 174 16:01:15 -111.858064 0.0150 BFGS: 175 16:01:15 -111.858067 0.0201 BFGS: 176 16:01:15 -111.858073 0.0253 BFGS: 177 16:01:15 -111.858080 0.0208 BFGS: 178 16:01:15 -111.858083 0.0217 BFGS: 179 16:01:15 -111.858086 0.0038 BFGS: 180 16:01:15 -111.858085 0.0116 BFGS: 181 16:01:15 -111.858084 0.0083 BFGS: 182 16:01:15 -111.858083 0.0038 BFGS: 183 16:01:15 -111.858084 0.0007 BFGS: 184 16:01:15 -111.858084 0.0003 BFGS: 185 16:01:15 -111.858084 0.0006 BFGS: 186 16:01:16 -111.858084 0.0002 BFGS: 187 16:01:16 -111.858084 0.0003 BFGS: 188 16:01:16 -111.858084 0.0004 BFGS: 189 16:01:16 -111.858084 0.0006 BFGS: 190 16:01:16 -111.858084 0.0008 BFGS: 191 16:01:16 -111.858084 0.0012 BFGS: 192 16:01:16 -111.858084 0.0015 BFGS: 193 16:01:16 -111.858084 0.0016 BFGS: 194 16:01:16 -111.858084 0.0011 BFGS: 195 16:01:16 -111.858084 0.0004 BFGS: 196 16:01:16 -111.858084 0.0000 BFGS: 197 16:01:16 -111.858084 0.0000 BFGS: 198 16:01:16 -111.858084 0.0000 BFGS: 199 16:01:16 -111.858084 0.0000 BFGS: 200 16:01:16 -111.858084 0.0000 BFGS: 201 16:01:16 -111.858084 0.0000 BFGS: 202 16:01:16 -111.858084 0.0000 Minimization converged after 202 steps. Maximum force component: 9.218871976527682e-09 eV/Angstrom Maximum stress component: 3.338814515816058e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90344692 0.25 0.19189827] [0.09655308 0.75 0.80810173] [0.68707845 0.25 0.09680296] [0.31292155 0.75 0.90319704] [0.59168199 0.25 0.31319505] [0.40831801 0.75 0.68680495] [0.80803755 0.25 0.40830455] [0.19196245 0.75 0.59169545] [0.24738566 0.25 0.25292623] [0.75261434 0.75 0.74707377] [0.74711403 0.25 0.75250863] [0.25288597 0.75 0.24749137] [0.12119167 0.25 0.11994903] [0.87880833 0.75 0.88005097] [0.61471139 0.25 0.87942189] [0.38528861 0.75 0.12057811] [0.37400293 0.25 0.38538492] [0.62599707 0.75 0.61461508] [0.87991749 0.25 0.62583551] [0.12008251 0.75 0.37416449]] cellpar = Cell([[6.056485711763135, -5.810086108772127e-18, 0.895807591710783], [1.388788436533691e-17, 5.089298674433279, -8.98991960860609e-18], [-0.8886297204196415, -9.890456023161397e-18, 6.059619481229318]]) forces = [[-7.42185455e-09 4.67092129e-27 3.13588731e-10] [ 7.42185455e-09 -4.67092129e-27 -3.13588731e-10] [ 5.72429861e-09 -1.36737533e-26 5.56206486e-09] [-5.72429861e-09 1.36737533e-26 -5.56206486e-09] [ 5.47574212e-09 4.13813943e-27 -4.60210091e-09] [-5.47574212e-09 -4.13817079e-27 4.60210091e-09] [ 2.33940336e-09 4.11149506e-27 -3.31669149e-09] [-2.33940336e-09 -4.11146369e-27 3.31669149e-09] [ 1.14821302e-09 -9.56338919e-28 8.61850704e-11] [-1.14821302e-09 9.56338919e-28 -8.61850704e-11] [-5.29706849e-12 -2.51017714e-27 1.44873747e-09] [ 5.29706849e-12 2.51014577e-27 -1.44873747e-09] [-9.21887198e-09 8.83376360e-27 -1.35783207e-09] [ 9.21887198e-09 -8.83388906e-27 1.35783207e-09] [ 2.67633685e-10 -8.09005028e-27 4.55384849e-09] [-2.67633685e-10 8.09005028e-27 -4.55384849e-09] [ 2.27906647e-09 -7.74999202e-27 3.54337321e-09] [-2.27906647e-09 7.74999202e-27 -3.54337321e-09] [-1.63293704e-10 1.05492171e-26 -6.01322296e-09] [ 1.63293704e-10 -1.05493426e-26 6.01322296e-09]] stress = [ 3.33881452e-10 -1.15914839e-11 3.24768575e-10 7.16545044e-26 -8.91101842e-12 -2.91026301e-27] energy per atom = -5.506777137209619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0