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_Wagner_2007_SiC__MO_430846853065_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 15:58:33 -192.928324 0.4341 BFGS: 1 15:58:33 -192.933638 0.2810 BFGS: 2 15:58:33 -192.941037 0.2014 BFGS: 3 15:58:33 -192.942845 0.2084 BFGS: 4 15:58:33 -192.950710 0.2039 BFGS: 5 15:58:33 -192.956946 0.2141 BFGS: 6 15:58:33 -192.966569 0.2106 BFGS: 7 15:58:33 -192.972950 0.1358 BFGS: 8 15:58:33 -192.974523 0.0400 BFGS: 9 15:58:33 -192.974748 0.0242 BFGS: 10 15:58:33 -192.974803 0.0153 BFGS: 11 15:58:33 -192.974860 0.0132 BFGS: 12 15:58:33 -192.974919 0.0123 BFGS: 13 15:58:33 -192.974933 0.0093 BFGS: 14 15:58:33 -192.974937 0.0075 BFGS: 15 15:58:33 -192.974941 0.0060 BFGS: 16 15:58:33 -192.974951 0.0090 BFGS: 17 15:58:33 -192.974968 0.0126 BFGS: 18 15:58:33 -192.974987 0.0111 BFGS: 19 15:58:33 -192.974998 0.0057 BFGS: 20 15:58:33 -192.975000 0.0011 BFGS: 21 15:58:33 -192.975000 0.0003 BFGS: 22 15:58:33 -192.975000 0.0000 BFGS: 23 15:58:33 -192.975000 0.0000 BFGS: 24 15:58:33 -192.975000 0.0000 BFGS: 25 15:58:33 -192.975000 0.0000 BFGS: 26 15:58:33 -192.975000 0.0000 BFGS: 27 15:58:33 -192.975000 0.0000 BFGS: 28 15:58:33 -192.975000 0.0000 BFGS: 29 15:58:33 -192.975000 0.0000 BFGS: 30 15:58:33 -192.975000 0.0000 BFGS: 31 15:58:33 -192.975000 0.0000 BFGS: 32 15:58:33 -192.975000 0.0000 Minimization converged after 32 steps. Maximum force component: 2.8504775576957785e-09 eV/Angstrom Maximum stress component: 3.755427723674496e-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 = [[3.25587662e-34 2.03341520e-33 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([[3.0827644885638668, 1.3708283196950522e-18, -5.768408561517486e-17], [-1.5413822442819334, 2.6697523609808482, -1.9551456382582377e-16], [-7.095217916891966e-16, -2.9626506719966184e-15, 37.75599997054591]]) forces = [[-1.09973848e-26 -4.59202378e-26 5.85207198e-10] [-1.09973848e-26 -4.59202378e-26 5.85207198e-10] [-1.09973848e-26 -4.59202378e-26 5.85207198e-10] [-2.18696900e-26 -9.13166021e-26 1.16374412e-09] [-2.18699602e-26 -9.13166021e-26 1.16374412e-09] [-2.18694198e-26 -9.13170702e-26 1.16374412e-09] [-5.35670247e-26 -2.23672244e-25 2.85047756e-09] [-5.35670078e-26 -2.23672244e-25 2.85047756e-09] [-5.35670078e-26 -2.23672244e-25 2.85047756e-09] [ 3.94540657e-26 1.64741448e-25 -2.09946688e-09] [ 3.94537617e-26 1.64741682e-25 -2.09946688e-09] [ 3.94537955e-26 1.64741682e-25 -2.09946688e-09] [-6.11241831e-27 -2.55227682e-26 3.25261984e-10] [-6.11241831e-27 -2.55227682e-26 3.25261984e-10] [-6.11241831e-27 -2.55227682e-26 3.25261984e-10] [ 1.41615975e-27 5.91542014e-27 -7.53801096e-11] [ 1.41636240e-27 5.91518613e-27 -7.53801096e-11] [ 1.41602464e-27 5.91588815e-27 -7.53801096e-11] [ 1.55472489e-26 6.49184676e-26 -8.27320508e-10] [ 1.55472489e-26 6.49184676e-26 -8.27320508e-10] [ 1.55472489e-26 6.49184676e-26 -8.27320508e-10] [ 3.74296636e-26 1.56292523e-25 -1.99178489e-09] [ 3.74302040e-26 1.56292055e-25 -1.99178489e-09] [ 3.74296636e-26 1.56292523e-25 -1.99178489e-09] [ 1.46050193e-26 6.09841315e-26 -7.77181356e-10] [ 1.46050193e-26 6.09841315e-26 -7.77181356e-10] [ 1.46050193e-26 6.09841315e-26 -7.77181356e-10] [-1.59071418e-26 -6.64184973e-26 8.46442842e-10] [-1.59066014e-26 -6.64189654e-26 8.46442842e-10] [-1.59068716e-26 -6.64184973e-26 8.46442842e-10]] stress = [ 1.82521152e-11 1.82521152e-11 3.75542772e-11 4.45827400e-26 -6.82269673e-26 -2.97783516e-28] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0