element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:39 -229.870171 13.2223 BFGS: 1 15:45:40 -231.928141 9.5617 BFGS: 2 15:45:41 -233.309756 4.0746 BFGS: 3 15:45:42 -234.035737 4.0113 BFGS: 4 15:45:43 -234.352929 4.6950 BFGS: 5 15:45:44 -234.816677 2.9635 BFGS: 6 15:45:45 -235.184580 2.3241 BFGS: 7 15:45:45 -235.532197 2.0329 BFGS: 8 15:45:46 -235.735658 1.9739 BFGS: 9 15:45:46 -235.839826 1.1302 BFGS: 10 15:45:47 -235.914820 0.2574 BFGS: 11 15:45:48 -235.919193 0.1152 BFGS: 12 15:45:48 -235.919591 0.0767 BFGS: 13 15:45:49 -235.919741 0.0599 BFGS: 14 15:45:49 -235.920144 0.0545 BFGS: 15 15:45:50 -235.920880 0.0744 BFGS: 16 15:45:51 -235.922154 0.0841 BFGS: 17 15:45:51 -235.923415 0.0622 BFGS: 18 15:45:52 -235.923969 0.0290 BFGS: 19 15:45:52 -235.924055 0.0106 BFGS: 20 15:45:53 -235.924061 0.0029 BFGS: 21 15:45:53 -235.924062 0.0008 BFGS: 22 15:45:54 -235.924062 0.0001 BFGS: 23 15:45:54 -235.924062 0.0000 BFGS: 24 15:45:54 -235.924062 0.0000 BFGS: 25 15:45:55 -235.924062 0.0000 BFGS: 26 15:45:55 -235.924062 0.0000 Minimization converged after 26 steps. Maximum force component: 6.430271848532964e-10 eV/Angstrom Maximum stress component: 1.166592551950669e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.24961593e-01] [0.00000000e+00 1.01731947e-16 4.75038407e-01] [6.66666667e-01 3.33333333e-01 8.58294926e-01] [6.66666667e-01 3.33333333e-01 8.08371740e-01] [3.33333333e-01 6.66666667e-01 1.91628260e-01] [3.33333333e-01 6.66666667e-01 1.41705074e-01] [7.38768470e-18 0.00000000e+00 6.08376773e-01] [0.00000000e+00 1.01731947e-16 3.91623227e-01] [6.66666667e-01 3.33333333e-01 9.41710107e-01] [6.66666667e-01 3.33333333e-01 7.24956560e-01] [3.33333333e-01 6.66666667e-01 2.75043440e-01] [3.33333333e-01 6.66666667e-01 5.82898933e-02] [1.17652012e-17 0.00000000e+00 6.58306615e-01] [0.00000000e+00 1.01731947e-16 3.41693385e-01] [6.66666667e-01 3.33333333e-01 9.91639948e-01] [6.66666667e-01 3.33333333e-01 6.75026718e-01] [3.33333333e-01 6.66666667e-01 3.24973282e-01] [3.33333333e-01 6.66666667e-01 8.36005180e-03] [0.00000000e+00 0.00000000e+00 8.75032370e-01] [0.00000000e+00 0.00000000e+00 1.24967630e-01] [6.66666667e-01 3.33333333e-01 2.08365703e-01] [6.66666667e-01 3.33333333e-01 4.58300964e-01] [3.33333333e-01 6.66666667e-01 5.41699036e-01] [3.33333333e-01 6.66666667e-01 7.91634297e-01] [0.00000000e+00 0.00000000e+00 9.24975553e-01] [0.00000000e+00 0.00000000e+00 7.50244474e-02] [6.66666667e-01 3.33333333e-01 2.58308886e-01] [6.66666667e-01 3.33333333e-01 4.08357781e-01] [3.33333333e-01 6.66666667e-01 5.91642219e-01] [3.33333333e-01 6.66666667e-01 7.41691114e-01]] cellpar = Cell([[2.557491834242837, -8.500940457179179e-18, -2.3038952637427876e-17], [-1.2787459171214182, 2.2148528984255575, 2.3170870246655687e-17], [-5.122022430741134e-16, 1.6751926651723488e-16, 31.39583599155773]]) forces = [[ 7.22900901e-27 -2.36458897e-27 -4.43044196e-10] [-7.22884088e-27 2.36507431e-27 4.43044196e-10] [ 7.22881286e-27 -2.36424923e-27 -4.43044196e-10] [-7.22909307e-27 2.36512284e-27 4.43044196e-10] [ 7.22886890e-27 -2.36434630e-27 -4.43044196e-10] [-7.22860270e-27 2.36441910e-27 4.43044196e-10] [ 1.89679819e-28 -6.17806781e-29 -1.15900742e-11] [-1.89700834e-28 6.27149506e-29 1.15900742e-11] [ 1.89942515e-28 -6.20779466e-29 -1.15900742e-11] [-1.89756876e-28 6.26178833e-29 1.15900742e-11] [ 1.89756876e-28 -6.18413451e-29 -1.15900742e-11] [-1.89672813e-28 6.24237488e-29 1.15900742e-11] [-1.04905621e-26 3.43101048e-27 6.43027185e-10] [ 1.04905621e-26 -3.43139875e-27 -6.43027185e-10] [-1.04908983e-26 3.43120462e-27 6.43027185e-10] [ 1.04907862e-26 -3.43139875e-27 -6.43027185e-10] [-1.04909544e-26 3.43130168e-27 6.43027185e-10] [ 1.04907862e-26 -3.43139875e-27 -6.43027185e-10] [ 3.84686333e-27 -1.25778065e-27 -2.35837710e-10] [-3.84675125e-27 1.25778065e-27 2.35837710e-10] [ 3.84708750e-27 -1.25797479e-27 -2.35837710e-10] [-3.84621885e-27 1.25782919e-27 2.35837710e-10] [ 3.84627490e-27 -1.25748945e-27 -2.35837710e-10] [-3.84663917e-27 1.25797479e-27 2.35837710e-10] [-6.76063918e-27 2.21102190e-27 4.14381476e-10] [ 6.76005074e-27 -2.21087630e-27 -4.14381476e-10] [-6.76058314e-27 2.21102190e-27 4.14381476e-10] [ 6.75985460e-27 -2.21092483e-27 -4.14381476e-10] [-6.75982657e-27 2.21068216e-27 4.14381476e-10] [ 6.75979855e-27 -2.21082776e-27 -4.14381476e-10]] stress = [-7.23619082e-11 -7.23619082e-11 -1.16659255e-10 -1.09924198e-25 1.89894539e-25 3.05802240e-26] energy per atom = -7.766459136124194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0