element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 15:16:25 -190.937956 0.776159 BFGS: 1 15:16:25 -190.992322 0.377148 BFGS: 2 15:16:25 -191.001162 0.359103 BFGS: 3 15:16:25 -191.021907 0.296943 BFGS: 4 15:16:25 -191.030824 0.267500 BFGS: 5 15:16:25 -191.051211 0.215024 BFGS: 6 15:16:25 -191.068667 0.244955 BFGS: 7 15:16:25 -191.082881 0.162962 BFGS: 8 15:16:25 -191.088702 0.138409 BFGS: 9 15:16:25 -191.094208 0.164411 BFGS: 10 15:16:25 -191.100155 0.143287 BFGS: 11 15:16:25 -191.105807 0.107337 BFGS: 12 15:16:25 -191.107938 0.062538 BFGS: 13 15:16:25 -191.108314 0.059590 BFGS: 14 15:16:25 -191.108406 0.057892 BFGS: 15 15:16:25 -191.108573 0.053558 BFGS: 16 15:16:25 -191.108894 0.043101 BFGS: 17 15:16:25 -191.109343 0.035575 BFGS: 18 15:16:25 -191.109689 0.023832 BFGS: 19 15:16:25 -191.109817 0.013874 BFGS: 20 15:16:25 -191.109852 0.008402 BFGS: 21 15:16:25 -191.109875 0.009664 BFGS: 22 15:16:25 -191.109894 0.006484 BFGS: 23 15:16:25 -191.109902 0.002328 BFGS: 24 15:16:25 -191.109904 0.001501 BFGS: 25 15:16:25 -191.109904 0.000853 BFGS: 26 15:16:25 -191.109904 0.000263 BFGS: 27 15:16:25 -191.109904 0.000050 BFGS: 28 15:16:25 -191.109904 0.000007 BFGS: 29 15:16:25 -191.109904 0.000001 BFGS: 30 15:16:25 -191.109904 0.000000 BFGS: 31 15:16:25 -191.109904 0.000000 Minimization converged after 31 steps. Maximum force component: 6.219454969554527e-09 eV/Angstrom Maximum stress component: 2.4860593355304037e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.35190106e-33 0.00000000e+00 2.70446963e-04] [6.66666667e-01 3.33333333e-01 3.33603780e-01] [3.33333333e-01 6.66666667e-01 6.66937114e-01] [0.00000000e+00 0.00000000e+00 1.33847190e-01] [6.66666667e-01 3.33333333e-01 4.67180523e-01] [3.33333333e-01 6.66666667e-01 8.00513856e-01] [1.93704530e-18 0.00000000e+00 4.00249074e-01] [6.66666667e-01 3.33333333e-01 7.33582408e-01] [3.33333333e-01 6.66666667e-01 6.69157411e-02] [0.00000000e+00 0.00000000e+00 6.00013687e-01] [6.66666667e-01 3.33333333e-01 9.33347020e-01] [3.33333333e-01 6.66666667e-01 2.66680353e-01] [0.00000000e+00 1.00000000e+00 8.66653529e-01] [6.66666667e-01 3.33333333e-01 1.99986863e-01] [3.33333333e-01 6.66666667e-01 5.33320196e-01] [0.00000000e+00 0.00000000e+00 4.97844752e-02] [6.66666667e-01 3.33333333e-01 3.83117809e-01] [3.33333333e-01 6.66666667e-01 7.16451142e-01] [0.00000000e+00 0.00000000e+00 1.83265074e-01] [6.66666667e-01 3.33333333e-01 5.16598407e-01] [3.33333333e-01 6.66666667e-01 8.49931740e-01] [0.00000000e+00 0.00000000e+00 4.49927060e-01] [6.66666667e-01 3.33333333e-01 7.83260394e-01] [3.33333333e-01 6.66666667e-01 1.16593727e-01] [0.00000000e+00 0.00000000e+00 6.49690368e-01] [6.66666667e-01 3.33333333e-01 9.83023701e-01] [3.33333333e-01 6.66666667e-01 3.16357034e-01] [0.00000000e+00 1.00000000e+00 9.16208530e-01] [6.66666667e-01 3.33333333e-01 2.49541863e-01] [3.33333333e-01 6.66666667e-01 5.82875196e-01]] cellpar = Cell([[3.0650263503108066, 1.6873067773667273e-18, -4.960657809370276e-17], [-1.5325131751554033, 2.6543906826378607, -4.915373490657296e-17], [-6.074673769068728e-16, -8.18363939771365e-16, 38.17202169164085]]) forces = [[-1.06591396e-26 -1.43591156e-26 6.69781897e-10] [-1.06590052e-26 -1.43591156e-26 6.69781897e-10] [-1.06591396e-26 -1.43591156e-26 6.69781897e-10] [-5.27096882e-27 -7.10031482e-27 3.31200141e-10] [-5.27096882e-27 -7.10031482e-27 3.31200141e-10] [-5.27110315e-27 -7.10031482e-27 3.31200141e-10] [-2.25355394e-26 -3.03592810e-26 1.41608773e-09] [-2.25355394e-26 -3.03592810e-26 1.41608773e-09] [-2.25355394e-26 -3.03592810e-26 1.41608773e-09] [ 2.80383255e-26 3.77724885e-26 -1.76187168e-09] [ 2.80383255e-26 3.77724885e-26 -1.76187168e-09] [ 2.80383255e-26 3.77724885e-26 -1.76187168e-09] [-4.06516641e-26 -5.47649924e-26 2.55447260e-09] [-4.06517313e-26 -5.47649342e-26 2.55447260e-09] [-4.06517313e-26 -5.47649342e-26 2.55447260e-09] [ 9.89760518e-26 1.33337912e-25 -6.21945497e-09] [ 9.89760518e-26 1.33337912e-25 -6.21945497e-09] [ 9.89760518e-26 1.33337912e-25 -6.21945497e-09] [-3.58783047e-27 -4.83301643e-27 2.25443571e-10] [-3.58783047e-27 -4.83301643e-27 2.25443571e-10] [-3.58776330e-27 -4.83319093e-27 2.25443571e-10] [-5.26621452e-26 -7.09450454e-26 3.30918272e-09] [-5.26621452e-26 -7.09450454e-26 3.30918272e-09] [-5.26621452e-26 -7.09450454e-26 3.30918272e-09] [-5.93921121e-26 -8.00114783e-26 3.73208024e-09] [-5.93921121e-26 -8.00114783e-26 3.73208024e-09] [-5.93921121e-26 -8.00114783e-26 3.73208024e-09] [ 6.77444167e-26 9.12634815e-26 -4.25692217e-09] [ 6.77444167e-26 9.12634815e-26 -4.25692217e-09] [ 6.77444167e-26 9.12634815e-26 -4.25692217e-09]] stress = [-2.48605934e-11 -2.48605934e-11 1.11201094e-12 5.52248339e-28 -2.20364299e-27 2.21328486e-27] energy per atom = -6.37033014415764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0