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 14:53:44 -229.870171 13.222335 BFGS: 1 14:53:44 -231.928141 9.561657 BFGS: 2 14:53:45 -233.309756 4.074648 BFGS: 3 14:53:45 -234.035737 4.011282 BFGS: 4 14:53:46 -234.352929 4.694972 BFGS: 5 14:53:47 -234.816677 2.963547 BFGS: 6 14:53:47 -235.184580 2.324088 BFGS: 7 14:53:48 -235.532197 2.032858 BFGS: 8 14:53:49 -235.735658 1.973911 BFGS: 9 14:53:49 -235.839826 1.130159 BFGS: 10 14:53:50 -235.914820 0.257381 BFGS: 11 14:53:50 -235.919193 0.115201 BFGS: 12 14:53:51 -235.919591 0.076723 BFGS: 13 14:53:51 -235.919741 0.059866 BFGS: 14 14:53:52 -235.920144 0.054540 BFGS: 15 14:53:52 -235.920880 0.074381 BFGS: 16 14:53:53 -235.922154 0.084143 BFGS: 17 14:53:53 -235.923415 0.062210 BFGS: 18 14:53:53 -235.923969 0.028975 BFGS: 19 14:53:53 -235.924055 0.010597 BFGS: 20 14:53:54 -235.924061 0.002912 BFGS: 21 14:53:54 -235.924062 0.000778 BFGS: 22 14:53:55 -235.924062 0.000078 BFGS: 23 14:53:55 -235.924062 0.000005 BFGS: 24 14:53:56 -235.924062 0.000001 BFGS: 25 14:53:56 -235.924062 0.000000 BFGS: 26 14:53:56 -235.924062 0.000000 Minimization converged after 26 steps. Maximum force component: 6.432945764685886e-10 eV/Angstrom Maximum stress component: 1.1664982719284805e-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, -6.315398829061576e-18, -2.3038952637425845e-17], [-1.2787459171214182, 2.2148528984255584, 2.3170870246655475e-17], [-5.122022430740876e-16, 1.6751926651724723e-16, 31.395835991557732]]) forces = [[ 7.22300056e-27 -2.36233201e-27 -4.42739453e-10] [-7.22294452e-27 2.36223495e-27 4.42739453e-10] [ 7.22322473e-27 -2.36238055e-27 -4.42739453e-10] [-7.22277640e-27 2.36233201e-27 4.42739453e-10] [ 7.22300056e-27 -2.36233201e-27 -4.42739453e-10] [-7.22283244e-27 2.36223495e-27 4.42739453e-10] [ 1.92989007e-28 -6.26405286e-29 -1.18671981e-11] [-1.92484630e-28 6.25434614e-29 1.18671981e-11] [ 1.93597634e-28 -6.32701273e-29 -1.18671981e-11] [-1.92484630e-28 6.25434614e-29 1.18671981e-11] [ 1.93381300e-28 -6.29317304e-29 -1.18671981e-11] [-1.92876923e-28 6.26405286e-29 1.18671981e-11] [-1.04948123e-26 3.43243721e-27 6.43294576e-10] [ 1.04946442e-26 -3.43243721e-27 -6.43294576e-10] [-1.04945881e-26 3.43263134e-27 6.43294576e-10] [ 1.04948123e-26 -3.43243721e-27 -6.43294576e-10] [-1.04948403e-26 3.43277694e-27 6.43294576e-10] [ 1.04944761e-26 -3.43243721e-27 -6.43294576e-10] [ 3.84131497e-27 -1.25667467e-27 -2.35466702e-10] [-3.84125893e-27 1.25599520e-27 2.35466702e-10] [ 3.84058642e-27 -1.25638347e-27 -2.35466702e-10] [-3.84109080e-27 1.25609227e-27 2.35466702e-10] [ 3.84092268e-27 -1.25657760e-27 -2.35466702e-10] [-3.84103476e-27 1.25599520e-27 2.35466702e-10] [-6.76078525e-27 2.21127465e-27 4.14356078e-10] [ 6.76089733e-27 -2.21117758e-27 -4.14356078e-10] [-6.76084129e-27 2.21127465e-27 4.14356078e-10] [ 6.76095337e-27 -2.21108052e-27 -4.14356078e-10] [-6.76112150e-27 2.21175999e-27 4.14356078e-10] [ 6.76084129e-27 -2.21088638e-27 -4.14356078e-10]] stress = [-7.23457924e-11 -7.23457924e-11 -1.16649827e-10 -1.09915370e-25 1.89879357e-25 1.31990978e-25] energy per atom = -7.766459136124188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0