element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:20:24 -362.821052 0.272640 BFGS: 1 16:20:24 -362.856126 0.191807 BFGS: 2 16:20:24 -362.902953 0.108693 BFGS: 3 16:20:24 -362.913951 0.108796 BFGS: 4 16:20:24 -362.948567 0.155133 BFGS: 5 16:20:24 -362.969674 0.163260 BFGS: 6 16:20:24 -362.996692 0.157156 BFGS: 7 16:20:24 -363.015626 0.145969 BFGS: 8 16:20:24 -363.031655 0.115566 BFGS: 9 16:20:24 -363.042393 0.104955 BFGS: 10 16:20:25 -363.050093 0.103371 BFGS: 11 16:20:25 -363.055488 0.100086 BFGS: 12 16:20:25 -363.058152 0.096698 BFGS: 13 16:20:25 -363.059344 0.094284 BFGS: 14 16:20:25 -363.060682 0.091100 BFGS: 15 16:20:25 -363.063421 0.083895 BFGS: 16 16:20:25 -363.068852 0.068234 BFGS: 17 16:20:25 -363.076255 0.082633 BFGS: 18 16:20:25 -363.083496 0.072411 BFGS: 19 16:20:25 -363.089386 0.036531 BFGS: 20 16:20:25 -363.090911 0.024586 BFGS: 21 16:20:26 -363.091129 0.015787 BFGS: 22 16:20:26 -363.091186 0.006909 BFGS: 23 16:20:26 -363.091197 0.002455 BFGS: 24 16:20:26 -363.091200 0.000378 BFGS: 25 16:20:26 -363.091200 0.000129 BFGS: 26 16:20:27 -363.091200 0.000032 BFGS: 27 16:20:27 -363.091200 0.000006 BFGS: 28 16:20:27 -363.091200 0.000001 BFGS: 29 16:20:27 -363.091200 0.000000 BFGS: 30 16:20:28 -363.091200 0.000000 Minimization converged after 30 steps. Maximum force component: 2.5134215044890044e-09 eV/Angstrom Maximum stress component: 2.4661954952493104e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.54216311e-33 1.54074396e-33 1.54074396e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08166664e-01 1.08166664e-01 1.08166664e-01] [8.91833336e-01 8.91833336e-01 1.08166664e-01] [8.91833336e-01 1.08166664e-01 8.91833336e-01] [1.08166664e-01 8.91833336e-01 8.91833336e-01] [6.08166664e-01 6.08166664e-01 6.08166664e-01] [3.91833336e-01 3.91833336e-01 6.08166664e-01] [3.91833336e-01 6.08166664e-01 3.91833336e-01] [6.08166664e-01 3.91833336e-01 3.91833336e-01] [6.79280480e-02 6.79280480e-02 2.89549671e-01] [9.32071952e-01 9.32071952e-01 2.89549671e-01] [9.32071952e-01 6.79280480e-02 7.10450329e-01] [6.79280480e-02 9.32071952e-01 7.10450329e-01] [2.89549671e-01 6.79280480e-02 6.79280480e-02] [2.89549671e-01 9.32071952e-01 9.32071952e-01] [7.10450329e-01 9.32071952e-01 6.79280480e-02] [7.10450329e-01 6.79280480e-02 9.32071952e-01] [6.79280480e-02 2.89549671e-01 6.79280480e-02] [9.32071952e-01 2.89549671e-01 9.32071952e-01] [6.79280480e-02 7.10450329e-01 9.32071952e-01] [9.32071952e-01 7.10450329e-01 6.79280480e-02] [5.67928048e-01 5.67928048e-01 7.89549671e-01] [4.32071952e-01 4.32071952e-01 7.89549671e-01] [4.32071952e-01 5.67928048e-01 2.10450329e-01] [5.67928048e-01 4.32071952e-01 2.10450329e-01] [7.89549671e-01 5.67928048e-01 5.67928048e-01] [7.89549671e-01 4.32071952e-01 4.32071952e-01] [2.10450329e-01 4.32071952e-01 5.67928048e-01] [2.10450329e-01 5.67928048e-01 4.32071952e-01] [5.67928048e-01 7.89549671e-01 5.67928048e-01] [4.32071952e-01 7.89549671e-01 4.32071952e-01] [5.67928048e-01 2.10450329e-01 4.32071952e-01] [4.32071952e-01 2.10450329e-01 5.67928048e-01] [5.17804085e-01 8.67663309e-01 7.34990140e-01] [4.82195915e-01 1.32336691e-01 7.34990140e-01] [4.82195915e-01 8.67663309e-01 2.65009860e-01] [5.17804085e-01 1.32336691e-01 2.65009860e-01] [7.34990140e-01 5.17804085e-01 8.67663309e-01] [7.34990140e-01 4.82195915e-01 1.32336691e-01] [2.65009860e-01 4.82195915e-01 8.67663309e-01] [2.65009860e-01 5.17804085e-01 1.32336691e-01] [8.67663309e-01 7.34990140e-01 5.17804085e-01] [1.32336691e-01 7.34990140e-01 4.82195915e-01] [8.67663309e-01 2.65009860e-01 4.82195915e-01] [1.32336691e-01 2.65009860e-01 5.17804085e-01] [8.67663309e-01 5.17804085e-01 7.34990140e-01] [1.32336691e-01 4.82195915e-01 7.34990140e-01] [8.67663309e-01 4.82195915e-01 2.65009860e-01] [1.32336691e-01 5.17804085e-01 2.65009860e-01] [5.17804085e-01 7.34990140e-01 8.67663309e-01] [4.82195915e-01 7.34990140e-01 1.32336691e-01] [4.82195915e-01 2.65009860e-01 8.67663309e-01] [5.17804085e-01 2.65009860e-01 1.32336691e-01] [7.34990140e-01 8.67663309e-01 5.17804085e-01] [7.34990140e-01 1.32336691e-01 4.82195915e-01] [2.65009860e-01 8.67663309e-01 4.82195915e-01] [2.65009860e-01 1.32336691e-01 5.17804085e-01] [1.78040848e-02 3.67663309e-01 2.34990140e-01] [9.82195915e-01 6.32336691e-01 2.34990140e-01] [9.82195915e-01 3.67663309e-01 7.65009860e-01] [1.78040848e-02 6.32336691e-01 7.65009860e-01] [2.34990140e-01 1.78040848e-02 3.67663309e-01] [2.34990140e-01 9.82195915e-01 6.32336691e-01] [7.65009860e-01 9.82195915e-01 3.67663309e-01] [7.65009860e-01 1.78040848e-02 6.32336691e-01] [3.67663309e-01 2.34990140e-01 1.78040848e-02] [6.32336691e-01 2.34990140e-01 9.82195915e-01] [3.67663309e-01 7.65009860e-01 9.82195915e-01] [6.32336691e-01 7.65009860e-01 1.78040848e-02] [3.67663309e-01 1.78040848e-02 2.34990140e-01] [6.32336691e-01 9.82195915e-01 2.34990140e-01] [3.67663309e-01 9.82195915e-01 7.65009860e-01] [6.32336691e-01 1.78040848e-02 7.65009860e-01] [1.78040848e-02 2.34990140e-01 3.67663309e-01] [9.82195915e-01 2.34990140e-01 6.32336691e-01] [9.82195915e-01 7.65009860e-01 3.67663309e-01] [1.78040848e-02 7.65009860e-01 6.32336691e-01] [2.34990140e-01 3.67663309e-01 1.78040848e-02] [2.34990140e-01 6.32336691e-01 9.82195915e-01] [7.65009860e-01 3.67663309e-01 9.82195915e-01] [7.65009860e-01 6.32336691e-01 1.78040848e-02]] cellpar = Cell([[12.432339824448368, 3.776737308762193e-32, -9.575414629393932e-34], [9.883123922009717e-33, 12.432339824448368, 1.83736935027222e-18], [-3.5069766787380986e-33, 1.837369350272408e-18, 12.432339824448368]]) forces = [[-1.02160280e-31 -1.02160280e-31 -1.02160280e-31] [-1.02160280e-31 -1.02160280e-31 -9.57752622e-32] [ 9.50198983e-10 9.50198983e-10 9.50198983e-10] [-9.50198983e-10 -9.50198983e-10 9.50198983e-10] [-9.50198983e-10 9.50198983e-10 -9.50198983e-10] [ 9.50198983e-10 -9.50198983e-10 -9.50198983e-10] [ 9.50198983e-10 9.50198983e-10 9.50198983e-10] [-9.50198983e-10 -9.50198983e-10 9.50198983e-10] [-9.50198983e-10 9.50198983e-10 -9.50198983e-10] [ 9.50198983e-10 -9.50198983e-10 -9.50198983e-10] [-1.71980276e-09 -1.71980276e-09 -2.27132354e-09] [ 1.71980276e-09 1.71980276e-09 -2.27132354e-09] [ 1.71980276e-09 -1.71980276e-09 2.27132354e-09] [-1.71980276e-09 1.71980276e-09 2.27132354e-09] [-2.27132354e-09 -1.71980276e-09 -1.71980276e-09] [-2.27132354e-09 1.71980276e-09 1.71980276e-09] [ 2.27132354e-09 1.71980276e-09 -1.71980276e-09] [ 2.27132354e-09 -1.71980276e-09 1.71980276e-09] [-1.71980276e-09 -2.27132354e-09 -1.71980276e-09] [ 1.71980276e-09 -2.27132354e-09 1.71980276e-09] [-1.71980276e-09 2.27132354e-09 1.71980276e-09] [ 1.71980276e-09 2.27132354e-09 -1.71980276e-09] [-1.71980276e-09 -1.71980276e-09 -2.27132354e-09] [ 1.71980276e-09 1.71980276e-09 -2.27132354e-09] [ 1.71980276e-09 -1.71980276e-09 2.27132354e-09] [-1.71980276e-09 1.71980276e-09 2.27132354e-09] [-2.27132354e-09 -1.71980276e-09 -1.71980276e-09] [-2.27132354e-09 1.71980276e-09 1.71980276e-09] [ 2.27132354e-09 1.71980276e-09 -1.71980276e-09] [ 2.27132354e-09 -1.71980276e-09 1.71980276e-09] [-1.71980276e-09 -2.27132354e-09 -1.71980276e-09] [ 1.71980276e-09 -2.27132354e-09 1.71980276e-09] [-1.71980276e-09 2.27132354e-09 1.71980276e-09] [ 1.71980276e-09 2.27132354e-09 -1.71980276e-09] [-5.44355129e-10 2.51342150e-09 7.45271266e-10] [ 5.44355129e-10 -2.51342150e-09 7.45271266e-10] [ 5.44355129e-10 2.51342150e-09 -7.45271266e-10] [-5.44355129e-10 -2.51342150e-09 -7.45271266e-10] [ 7.45271266e-10 -5.44355129e-10 2.51342150e-09] [ 7.45271266e-10 5.44355129e-10 -2.51342150e-09] [-7.45271266e-10 5.44355129e-10 2.51342150e-09] [-7.45271266e-10 -5.44355129e-10 -2.51342150e-09] [ 2.51342150e-09 7.45271266e-10 -5.44355129e-10] [-2.51342150e-09 7.45271266e-10 5.44355129e-10] [ 2.51342150e-09 -7.45271266e-10 5.44355129e-10] [-2.51342150e-09 -7.45271266e-10 -5.44355129e-10] [ 2.51342150e-09 -5.44355129e-10 7.45271266e-10] [-2.51342150e-09 5.44355129e-10 7.45271266e-10] [ 2.51342150e-09 5.44355129e-10 -7.45271266e-10] [-2.51342150e-09 -5.44355129e-10 -7.45271266e-10] [-5.44355129e-10 7.45271266e-10 2.51342150e-09] [ 5.44355129e-10 7.45271266e-10 -2.51342150e-09] [ 5.44355129e-10 -7.45271266e-10 2.51342150e-09] [-5.44355129e-10 -7.45271266e-10 -2.51342150e-09] [ 7.45271266e-10 2.51342150e-09 -5.44355129e-10] [ 7.45271266e-10 -2.51342150e-09 5.44355129e-10] [-7.45271266e-10 2.51342150e-09 5.44355129e-10] [-7.45271266e-10 -2.51342150e-09 -5.44355129e-10] [-5.44355129e-10 2.51342150e-09 7.45271266e-10] [ 5.44355129e-10 -2.51342150e-09 7.45271266e-10] [ 5.44355129e-10 2.51342150e-09 -7.45271266e-10] [-5.44355129e-10 -2.51342150e-09 -7.45271266e-10] [ 7.45271266e-10 -5.44355129e-10 2.51342150e-09] [ 7.45271266e-10 5.44355129e-10 -2.51342150e-09] [-7.45271266e-10 5.44355129e-10 2.51342150e-09] [-7.45271266e-10 -5.44355129e-10 -2.51342150e-09] [ 2.51342150e-09 7.45271266e-10 -5.44355129e-10] [-2.51342150e-09 7.45271266e-10 5.44355129e-10] [ 2.51342150e-09 -7.45271266e-10 5.44355129e-10] [-2.51342150e-09 -7.45271266e-10 -5.44355129e-10] [ 2.51342150e-09 -5.44355129e-10 7.45271266e-10] [-2.51342150e-09 5.44355129e-10 7.45271266e-10] [ 2.51342150e-09 5.44355129e-10 -7.45271266e-10] [-2.51342150e-09 -5.44355129e-10 -7.45271266e-10] [-5.44355129e-10 7.45271266e-10 2.51342150e-09] [ 5.44355129e-10 7.45271266e-10 -2.51342150e-09] [ 5.44355129e-10 -7.45271266e-10 2.51342150e-09] [-5.44355129e-10 -7.45271266e-10 -2.51342150e-09] [ 7.45271266e-10 2.51342150e-09 -5.44355129e-10] [ 7.45271266e-10 -2.51342150e-09 5.44355129e-10] [-7.45271266e-10 2.51342150e-09 5.44355129e-10] [-7.45271266e-10 -2.51342150e-09 -5.44355129e-10]] stress = [ 2.46619550e-11 2.46619550e-11 2.46619550e-11 5.18840711e-28 2.50126343e-61 -1.20985431e-60] energy per atom = -4.427941467703687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0