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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 15:59:09 -190.131021 0.2602 BFGS: 1 15:59:09 -190.136480 0.2324 BFGS: 2 15:59:09 -190.139991 0.2076 BFGS: 3 15:59:09 -190.143724 0.1851 BFGS: 4 15:59:09 -190.151428 0.2233 BFGS: 5 15:59:09 -190.160600 0.2440 BFGS: 6 15:59:09 -190.169478 0.1590 BFGS: 7 15:59:09 -190.173793 0.0715 BFGS: 8 15:59:09 -190.174887 0.0318 BFGS: 9 15:59:10 -190.175046 0.0134 BFGS: 10 15:59:10 -190.175088 0.0130 BFGS: 11 15:59:10 -190.175123 0.0133 BFGS: 12 15:59:10 -190.175153 0.0118 BFGS: 13 15:59:10 -190.175169 0.0064 BFGS: 14 15:59:10 -190.175174 0.0066 BFGS: 15 15:59:10 -190.175177 0.0068 BFGS: 16 15:59:10 -190.175183 0.0067 BFGS: 17 15:59:10 -190.175194 0.0087 BFGS: 18 15:59:10 -190.175209 0.0087 BFGS: 19 15:59:10 -190.175218 0.0047 BFGS: 20 15:59:10 -190.175221 0.0010 BFGS: 21 15:59:10 -190.175221 0.0001 BFGS: 22 15:59:10 -190.175221 0.0000 BFGS: 23 15:59:10 -190.175221 0.0000 BFGS: 24 15:59:10 -190.175221 0.0000 BFGS: 25 15:59:10 -190.175221 0.0000 BFGS: 26 15:59:10 -190.175221 0.0000 BFGS: 27 15:59:10 -190.175221 0.0000 BFGS: 28 15:59:10 -190.175221 0.0000 BFGS: 29 15:59:10 -190.175221 0.0000 BFGS: 30 15:59:10 -190.175221 0.0000 BFGS: 31 15:59:10 -190.175221 0.0000 Minimization converged after 31 steps. Maximum force component: 3.132510149420991e-09 eV/Angstrom Maximum stress component: 1.1216702638089241e-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 = [[2.39995717e-33 0.00000000e+00 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576100e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.082510384842946, -5.190011553701552e-18, -1.4307063259715364e-17], [-1.541255192421473, 2.669532300703336, -5.86936902335361e-17], [-1.7603258926195308e-16, -7.133193358469623e-16, 37.75288784900546]]) forces = [[ 1.05926475e-26 4.29248599e-26 -2.27181363e-09] [ 1.05925124e-26 4.29248599e-26 -2.27181363e-09] [ 1.05926391e-26 4.29248672e-26 -2.27181363e-09] [ 1.06036732e-26 4.29698119e-26 -2.27419274e-09] [ 1.06038083e-26 4.29698119e-26 -2.27419274e-09] [ 1.06036057e-26 4.29698119e-26 -2.27419274e-09] [-3.37889495e-29 -1.36923873e-28 7.24678465e-12] [-3.37900049e-29 -1.36923873e-28 7.24678465e-12] [-3.37900049e-29 -1.36923873e-28 7.24678465e-12] [ 7.32034862e-27 2.96635199e-26 -1.56996100e-09] [ 7.32034862e-27 2.96635199e-26 -1.56996100e-09] [ 7.32034862e-27 2.96635199e-26 -1.56996100e-09] [ 2.14946093e-27 8.70988041e-27 -4.60977610e-10] [ 2.14942715e-27 8.70990966e-27 -4.60977610e-10] [ 2.14942715e-27 8.70990966e-27 -4.60977610e-10] [-2.79620105e-27 -1.13307671e-26 5.99688188e-10] [-2.79620105e-27 -1.13307671e-26 5.99688188e-10] [-2.79620105e-27 -1.13307671e-26 5.99688188e-10] [-7.84207679e-27 -3.17776670e-26 1.68185361e-09] [-7.84207679e-27 -3.17776670e-26 1.68185361e-09] [-7.84207679e-27 -3.17776670e-26 1.68185361e-09] [-5.24136789e-27 -2.12390733e-26 1.12409171e-09] [-5.24136789e-27 -2.12390733e-26 1.12409171e-09] [-5.24136789e-27 -2.12390733e-26 1.12409171e-09] [-1.46061207e-26 -5.91870116e-26 3.13251015e-09] [-1.46061375e-26 -5.91869970e-26 3.13251015e-09] [-1.46061375e-26 -5.91869970e-26 3.13251015e-09] [-1.46450751e-28 -5.96652891e-28 3.15534728e-11] [-1.46450751e-28 -5.96652891e-28 3.15534728e-11] [-1.46450751e-28 -5.96652891e-28 3.15534728e-11]] stress = [ 5.72708736e-12 5.72708736e-12 -1.12167026e-11 -3.12632380e-27 5.09780920e-27 -1.60251375e-27] energy per atom = -6.339174030297119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0