element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:56:14 -341.334666 14.170171 BFGS: 1 15:56:14 -343.528381 14.115153 BFGS: 2 15:56:15 -345.692364 14.100173 BFGS: 3 15:56:15 -347.880222 14.457945 BFGS: 4 15:56:16 -350.392177 15.722054 BFGS: 5 15:56:17 -352.354469 15.141313 BFGS: 6 15:56:17 -354.280738 13.609380 BFGS: 7 15:56:18 -356.010880 13.318844 BFGS: 8 15:56:19 -357.893603 12.914610 BFGS: 9 15:56:21 -359.503891 10.064559 BFGS: 10 15:56:21 -361.187956 5.129645 BFGS: 11 15:56:22 -361.168675 4.914392 BFGS: 12 15:56:23 -361.299489 4.184924 BFGS: 13 15:56:23 -361.317505 4.302837 BFGS: 14 15:56:24 -361.614818 4.035496 BFGS: 15 15:56:25 -361.683569 3.430541 BFGS: 16 15:56:26 -361.762828 2.630344 BFGS: 17 15:56:26 -361.861170 1.627213 BFGS: 18 15:56:27 -361.898787 0.986168 BFGS: 19 15:56:28 -361.900994 0.863110 BFGS: 20 15:56:28 -361.903736 0.684208 BFGS: 21 15:56:29 -361.905674 0.701011 BFGS: 22 15:56:30 -361.910275 0.508537 BFGS: 23 15:56:30 -361.912525 0.200524 BFGS: 24 15:56:31 -361.913146 0.083398 BFGS: 25 15:56:32 -361.913279 0.055540 BFGS: 26 15:56:32 -361.913492 0.091755 BFGS: 27 15:56:33 -361.913963 0.121455 BFGS: 28 15:56:33 -361.914524 0.120113 BFGS: 29 15:56:34 -361.914872 0.090906 BFGS: 30 15:56:34 -361.914958 0.098800 BFGS: 31 15:56:35 -361.914977 0.096729 BFGS: 32 15:56:35 -361.914986 0.097355 BFGS: 33 15:56:36 -361.914989 0.097312 BFGS: 34 15:56:36 -361.915000 0.111109 BFGS: 35 15:56:37 -361.915012 0.119533 BFGS: 36 15:56:38 -361.915059 0.138088 BFGS: 37 15:56:38 -361.915156 0.155924 BFGS: 38 15:56:39 -361.915366 0.164015 BFGS: 39 15:56:40 -361.915670 0.134782 BFGS: 40 15:56:41 -361.915917 0.067920 BFGS: 41 15:56:41 -361.915995 0.014726 BFGS: 42 15:56:42 -361.916003 0.001322 BFGS: 43 15:56:42 -361.916003 0.000220 BFGS: 44 15:56:44 -361.916003 0.000014 BFGS: 45 15:56:44 -361.916003 0.000001 BFGS: 46 15:56:44 -361.916003 0.000000 BFGS: 47 15:56:45 -361.916003 0.000000 BFGS: 48 15:56:45 -361.916003 0.000000 BFGS: 49 15:56:46 -361.916003 0.000000 Minimization converged after 49 steps. Maximum force component: 3.363171450351588e-09 eV/Angstrom Maximum stress component: 3.012043684247412e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.67139033e-31 5.17840184e-01] [0.00000000e+00 1.01663372e-16 4.82159816e-01] [6.66666667e-01 3.33333333e-01 8.51173517e-01] [6.66666667e-01 3.33333333e-01 8.15493149e-01] [3.33333333e-01 6.66666667e-01 1.84506851e-01] [3.33333333e-01 6.66666667e-01 1.48826483e-01] [0.00000000e+00 0.00000000e+00 6.72634988e-01] [0.00000000e+00 0.00000000e+00 3.27365012e-01] [6.66666667e-01 3.33333333e-01 5.96832088e-03] [6.66666667e-01 3.33333333e-01 6.60698346e-01] [3.33333333e-01 6.66666667e-01 3.39301654e-01] [3.33333333e-01 6.66666667e-01 9.94031679e-01] [1.51464438e-31 5.34278066e-31 7.08309464e-01] [0.00000000e+00 3.11662205e-31 2.91690536e-01] [6.66666667e-01 3.33333333e-01 4.16427974e-02] [6.66666667e-01 3.33333333e-01 6.25023869e-01] [3.33333333e-01 6.66666667e-01 3.74976131e-01] [3.33333333e-01 6.66666667e-01 9.58357203e-01] [2.51056554e-31 1.15760248e-30 7.67883255e-01] [0.00000000e+00 8.90463443e-32 2.32116745e-01] [6.66666667e-01 3.33333333e-01 1.01216588e-01] [6.66666667e-01 3.33333333e-01 5.65450078e-01] [3.33333333e-01 6.66666667e-01 4.34549922e-01] [3.33333333e-01 6.66666667e-01 8.98783412e-01] [0.00000000e+00 3.56185377e-31 8.03559846e-01] [0.00000000e+00 6.67847582e-32 1.96440154e-01] [6.66666667e-01 3.33333333e-01 1.36893179e-01] [6.66666667e-01 3.33333333e-01 5.29773487e-01] [3.33333333e-01 6.66666667e-01 4.70226513e-01] [3.33333333e-01 6.66666667e-01 8.63106821e-01] [0.00000000e+00 3.56185377e-31 9.10738643e-01] [0.00000000e+00 6.67847582e-32 8.92613569e-02] [6.66666667e-01 3.33333333e-01 2.44071976e-01] [6.66666667e-01 3.33333333e-01 4.22594690e-01] [3.33333333e-01 6.66666667e-01 5.77405310e-01] [3.33333333e-01 6.66666667e-01 7.55928024e-01] [1.17487037e-31 8.90463443e-31 9.46400975e-01] [0.00000000e+00 0.00000000e+00 5.35990250e-02] [6.66666667e-01 3.33333333e-01 2.79734308e-01] [6.66666667e-01 3.33333333e-01 3.86932358e-01] [3.33333333e-01 6.66666667e-01 6.13067642e-01] [3.33333333e-01 6.66666667e-01 7.20265692e-01]] cellpar = Cell([[2.557370881211783, -9.097176065862255e-18, 2.5899303575049958e-17], [-1.2786854406058914, 2.2147481500280004, 5.592396162900295e-17], [4.489763100158094e-16, 1.375675536361243e-15, 43.93332995735357]]) forces = [[ 4.75797309e-27 1.45788268e-26 4.65583727e-10] [-4.75811319e-27 -1.45786327e-26 -4.65583727e-10] [ 4.75797309e-27 1.45788268e-26 4.65583727e-10] [-4.75808517e-27 -1.45786327e-26 -4.65583727e-10] [ 4.75800111e-27 1.45787783e-26 4.65583727e-10] [-4.75814121e-27 -1.45785356e-26 -4.65583727e-10] [-1.44119326e-26 -4.41591628e-26 -1.41025609e-09] [ 1.44118485e-26 4.41592113e-26 1.41025609e-09] [-1.44117645e-26 -4.41592598e-26 -1.41025609e-09] [ 1.44119606e-26 4.41591142e-26 1.41025609e-09] [-1.44118625e-26 -4.41591870e-26 -1.41025609e-09] [ 1.44117925e-26 4.41592113e-26 1.41025609e-09] [-2.92729339e-26 -8.96935191e-26 -2.86443399e-09] [ 2.92729059e-26 8.96935434e-26 2.86443399e-09] [-2.92728919e-26 -8.96935434e-26 -2.86443399e-09] [ 2.92729199e-26 8.96936890e-26 2.86443399e-09] [-2.92728359e-26 -8.96935434e-26 -2.86443399e-09] [ 2.92727798e-26 8.96936404e-26 2.86443399e-09] [-7.77691023e-27 -2.38274386e-26 -7.60955052e-10] [ 7.77741458e-27 2.38272444e-26 7.60955052e-10] [-7.77691023e-27 -2.38274386e-26 -7.60955052e-10] [ 7.77702231e-27 2.38272444e-26 7.60955052e-10] [-7.77682617e-27 -2.38273900e-26 -7.60955052e-10] [ 7.77688221e-27 2.38272930e-26 7.60955052e-10] [-3.32122660e-27 -1.01754470e-26 -3.24967471e-10] [ 3.32146477e-27 1.01753257e-26 3.24967471e-10] [-3.32139472e-27 -1.01754470e-26 -3.24967471e-10] [ 3.32133868e-27 1.01756412e-26 3.24967471e-10] [-3.32122660e-27 -1.01757868e-26 -3.24967471e-10] [ 3.32147878e-27 1.01756412e-26 3.24967471e-10] [-3.43703938e-26 -1.05310166e-25 -3.36317145e-09] [ 3.43702397e-26 1.05310312e-25 3.36317145e-09] [-3.43699034e-26 -1.05310118e-25 -3.36317145e-09] [ 3.43704078e-26 1.05310166e-25 3.36317145e-09] [-3.43701836e-26 -1.05310118e-25 -3.36317145e-09] [ 3.43704218e-26 1.05310118e-25 3.36317145e-09] [-3.01345453e-26 -9.23331352e-26 -2.94873773e-09] [ 3.01344753e-26 9.23332565e-26 2.94873773e-09] [-3.01343212e-26 -9.23333050e-26 -2.94873773e-09] [ 3.01343212e-26 9.23335234e-26 2.94873773e-09] [-3.01344052e-26 -9.23331837e-26 -2.94873773e-09] [ 3.01343352e-26 9.23333536e-26 2.94873773e-09]] stress = [ 3.01204368e-10 3.01204368e-10 2.81566813e-10 -3.43206428e-25 5.57019388e-25 -5.43784872e-26] energy per atom = -8.508811660967764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0