element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C2_oP20_33_a_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', '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: ['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]] spacegroup = 33 cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]] ========================================= Step Time Energy fmax BFGS: 0 16:11:47 -78.378101 49.260619 BFGS: 1 16:11:47 -91.149889 4.792079 BFGS: 2 16:11:47 -88.812258 24.439302 BFGS: 3 16:11:47 -92.252957 12.104595 BFGS: 4 16:11:48 -92.007181 13.196829 BFGS: 5 16:11:48 -93.134895 1.274447 BFGS: 6 16:11:48 -93.181285 0.431761 BFGS: 7 16:11:48 -93.236099 0.774878 BFGS: 8 16:11:48 -93.277428 1.038770 BFGS: 9 16:11:48 -93.347813 0.901200 BFGS: 10 16:11:48 -93.395162 0.397238 BFGS: 11 16:11:48 -93.418842 0.354127 BFGS: 12 16:11:48 -93.437010 0.482032 BFGS: 13 16:11:48 -93.451634 0.376119 BFGS: 14 16:11:48 -93.461767 0.189501 BFGS: 15 16:11:48 -93.471627 0.295095 BFGS: 16 16:11:48 -93.477752 0.344034 BFGS: 17 16:11:48 -93.480622 0.195498 BFGS: 18 16:11:48 -93.481936 0.083993 BFGS: 19 16:11:48 -93.482927 0.105138 BFGS: 20 16:11:48 -93.484070 0.175622 BFGS: 21 16:11:48 -93.485782 0.223015 BFGS: 22 16:11:48 -93.488274 0.214705 BFGS: 23 16:11:48 -93.491926 0.167432 BFGS: 24 16:11:48 -93.496680 0.178274 BFGS: 25 16:11:48 -93.501698 0.230997 BFGS: 26 16:11:48 -93.507114 0.276214 BFGS: 27 16:11:48 -93.512907 0.308590 BFGS: 28 16:11:48 -93.519038 0.331005 BFGS: 29 16:11:48 -93.527123 0.347222 BFGS: 30 16:11:48 -93.533846 0.357482 BFGS: 31 16:11:48 -93.540772 0.363629 BFGS: 32 16:11:48 -93.547828 0.365376 BFGS: 33 16:11:48 -93.554896 0.362271 BFGS: 34 16:11:48 -93.561811 0.353332 BFGS: 35 16:11:48 -93.568374 0.337630 BFGS: 36 16:11:48 -93.574392 0.314890 BFGS: 37 16:11:48 -93.579747 0.286069 BFGS: 38 16:11:49 -93.584443 0.253413 BFGS: 39 16:11:49 -93.593631 0.220406 BFGS: 40 16:11:49 -93.597349 0.188867 BFGS: 41 16:11:49 -93.602902 0.166939 BFGS: 42 16:11:49 -93.606431 0.149341 BFGS: 43 16:11:49 -93.610019 0.138633 BFGS: 44 16:11:49 -93.613813 0.136836 BFGS: 45 16:11:49 -93.617919 0.143295 BFGS: 46 16:11:49 -93.622429 0.156481 BFGS: 47 16:11:49 -93.627413 0.174517 BFGS: 48 16:11:49 -93.632921 0.195919 BFGS: 49 16:11:49 -93.638968 0.219596 BFGS: 50 16:11:49 -93.645489 0.244379 BFGS: 51 16:11:49 -93.652138 0.267175 BFGS: 52 16:11:49 -93.655630 0.254173 BFGS: 53 16:11:49 -93.657446 0.180093 BFGS: 54 16:11:49 -93.658746 0.040874 BFGS: 55 16:11:49 -93.659012 0.042849 BFGS: 56 16:11:49 -93.659319 0.051847 BFGS: 57 16:11:49 -93.659819 0.048206 BFGS: 58 16:11:49 -93.660830 0.067328 BFGS: 59 16:11:49 -93.662722 0.103779 BFGS: 60 16:11:49 -93.664648 0.124865 BFGS: 61 16:11:49 -93.666816 0.133702 BFGS: 62 16:11:50 -93.672677 0.133257 BFGS: 63 16:11:50 -93.675157 0.125302 BFGS: 64 16:11:50 -93.677746 0.109046 BFGS: 65 16:11:50 -93.680245 0.081704 BFGS: 66 16:11:50 -93.682283 0.039336 BFGS: 67 16:11:50 -93.682889 0.042967 BFGS: 68 16:11:50 -93.683253 0.038947 BFGS: 69 16:11:50 -93.683622 0.036243 BFGS: 70 16:11:50 -93.683961 0.038475 BFGS: 71 16:11:50 -93.684466 0.055190 BFGS: 72 16:11:50 -93.685120 0.069798 BFGS: 73 16:11:50 -93.685818 0.055222 BFGS: 74 16:11:50 -93.686383 0.034995 BFGS: 75 16:11:50 -93.686973 0.041831 BFGS: 76 16:11:50 -93.687951 0.075453 BFGS: 77 16:11:50 -93.689322 0.114045 BFGS: 78 16:11:50 -93.691006 0.140244 BFGS: 79 16:11:50 -93.692946 0.159410 BFGS: 80 16:11:51 -93.702531 0.170197 BFGS: 81 16:11:51 -93.704470 0.176089 BFGS: 82 16:11:51 -93.706691 0.182100 BFGS: 83 16:11:51 -93.709059 0.183655 BFGS: 84 16:11:51 -93.711528 0.182710 BFGS: 85 16:11:51 -93.719440 0.178289 BFGS: 86 16:11:51 -93.721590 0.171605 BFGS: 87 16:11:51 -93.723919 0.166119 BFGS: 88 16:11:51 -93.726275 0.155193 BFGS: 89 16:11:51 -93.728577 0.141862 BFGS: 90 16:11:51 -93.730729 0.124958 BFGS: 91 16:11:51 -93.732662 0.105396 BFGS: 92 16:11:51 -93.737962 0.082713 BFGS: 93 16:11:52 -93.739113 0.061942 BFGS: 94 16:11:52 -93.739962 0.038154 BFGS: 95 16:11:52 -93.740646 0.010477 BFGS: 96 16:11:52 -93.738878 0.010384 BFGS: 97 16:11:52 -93.738893 0.009380 BFGS: 98 16:11:52 -93.738912 0.009332 BFGS: 99 16:11:52 -93.738923 0.010230 BFGS: 100 16:11:52 -93.738958 0.019295 BFGS: 101 16:11:52 -93.739013 0.032547 BFGS: 102 16:11:52 -93.739124 0.062472 BFGS: 103 16:11:52 -93.739303 0.076068 BFGS: 104 16:11:52 -93.741589 0.104217 BFGS: 105 16:11:52 -93.743711 0.083665 BFGS: 106 16:11:52 -93.743898 0.069668 BFGS: 107 16:11:52 -93.744028 0.023213 BFGS: 108 16:11:52 -93.744047 0.007787 BFGS: 109 16:11:52 -93.744058 0.003950 BFGS: 110 16:11:53 -93.744062 0.004366 BFGS: 111 16:11:53 -93.742262 0.009248 BFGS: 112 16:11:53 -93.742139 0.047510 BFGS: 113 16:11:53 -93.742286 0.013206 BFGS: 114 16:11:53 -93.742295 0.010382 BFGS: 115 16:11:53 -93.742375 0.015408 BFGS: 116 16:11:53 -93.742414 0.021136 BFGS: 117 16:11:53 -93.742506 0.023565 BFGS: 118 16:11:53 -93.742576 0.017088 BFGS: 119 16:11:53 -93.742618 0.009461 BFGS: 120 16:11:54 -93.742632 0.004524 BFGS: 121 16:11:54 -93.742637 0.001667 BFGS: 122 16:11:54 -93.742638 0.000610 BFGS: 123 16:11:54 -93.742639 0.000340 BFGS: 124 16:11:54 -93.742639 0.000295 BFGS: 125 16:11:55 -93.742639 0.000327 BFGS: 126 16:11:55 -93.742639 0.000461 BFGS: 127 16:11:55 -93.742639 0.000905 BFGS: 128 16:11:55 -93.742640 0.001645 BFGS: 129 16:11:55 -93.742641 0.002637 BFGS: 130 16:11:55 -93.742644 0.003502 BFGS: 131 16:11:56 -93.742648 0.003197 BFGS: 132 16:11:56 -93.742651 0.001469 BFGS: 133 16:11:56 -93.742652 0.000245 BFGS: 134 16:11:56 -93.742652 0.000003 BFGS: 135 16:11:56 -93.742652 0.000001 BFGS: 136 16:11:56 -93.742652 0.000000 BFGS: 137 16:11:57 -93.742652 0.000000 BFGS: 138 16:11:57 -93.742652 0.000000 BFGS: 139 16:11:57 -93.742652 0.000000 Minimization converged after 139 steps. Maximum force component: 6.509822800584359e-09 eV/Angstrom Maximum stress component: 7.416303475030202e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84583193 0.68884433 0.17350367] [0.15416807 0.31115567 0.67350367] [0.34583193 0.81115567 0.17350367] [0.65416807 0.18884433 0.67350367] [0.88673233 0.95139071 0.84304446] [0.11326767 0.04860929 0.34304446] [0.38673233 0.54860929 0.84304446] [0.61326767 0.45139071 0.34304446] [0.88990943 0.58491029 0.34283744] [0.11009057 0.41508971 0.84283744] [0.38990943 0.91508971 0.34283744] [0.61009057 0.08491029 0.84283744] [0.93404385 0.85695043 0.99875333] [0.06595615 0.14304957 0.49875333] [0.43404385 0.64304957 0.99875333] [0.56595615 0.35695043 0.49875333] [0.71849685 0.65805887 0.13451109] [0.28150315 0.34194113 0.63451109] [0.21849685 0.84194113 0.13451109] [0.78150315 0.15805887 0.63451109]] cellpar = Cell([9.998986598033742, 3.211192334517814, 5.488379549522597]) forces = [[-6.50982280e-09 1.49034754e-09 -7.45887365e-10] [ 6.50982280e-09 -1.49034754e-09 -7.45887365e-10] [-6.50982280e-09 -1.49034754e-09 -7.45887365e-10] [ 6.50982280e-09 1.49034754e-09 -7.45887365e-10] [-2.04378181e-09 1.78909232e-09 -3.37192930e-09] [ 2.04378181e-09 -1.78909232e-09 -3.37192930e-09] [-2.04378181e-09 -1.78909232e-09 -3.37192930e-09] [ 2.04378181e-09 1.78909232e-09 -3.37192930e-09] [ 1.40158947e-09 -7.73748865e-10 5.83080007e-10] [-1.40158947e-09 7.73748865e-10 5.83080007e-10] [ 1.40158947e-09 7.73748865e-10 5.83080007e-10] [-1.40158947e-09 -7.73748865e-10 5.83080007e-10] [ 2.55134695e-09 -2.15787611e-09 2.61622336e-09] [-2.55134695e-09 2.15787611e-09 2.61622336e-09] [ 2.55134695e-09 2.15787611e-09 2.61622336e-09] [-2.55134695e-09 -2.15787611e-09 2.61622336e-09] [ 3.78560523e-09 -4.46213926e-10 9.18516130e-10] [-3.78560523e-09 4.46213926e-10 9.18516130e-10] [ 3.78560523e-09 4.46213926e-10 9.18516130e-10] [-3.78560523e-09 -4.46213926e-10 9.18516130e-10]] stress = [ 7.30930993e-11 -4.24305498e-11 -7.41630348e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.622652755706293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0