element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 15:26:49 -101.404528 0.2472 BFGS: 1 15:26:49 -101.407332 0.2205 BFGS: 2 15:26:49 -101.411312 0.1720 BFGS: 3 15:26:49 -101.415208 0.2058 BFGS: 4 15:26:49 -101.421474 0.2568 BFGS: 5 15:26:49 -101.425153 0.1662 BFGS: 6 15:26:49 -101.426365 0.0502 BFGS: 7 15:26:49 -101.426584 0.0316 BFGS: 8 15:26:49 -101.426676 0.0256 BFGS: 9 15:26:49 -101.426742 0.0150 BFGS: 10 15:26:49 -101.426765 0.0066 BFGS: 11 15:26:49 -101.426770 0.0054 BFGS: 12 15:26:49 -101.426771 0.0051 BFGS: 13 15:26:49 -101.426774 0.0045 BFGS: 14 15:26:49 -101.426778 0.0060 BFGS: 15 15:26:49 -101.426783 0.0056 BFGS: 16 15:26:49 -101.426786 0.0025 BFGS: 17 15:26:49 -101.426786 0.0004 BFGS: 18 15:26:49 -101.426786 0.0000 BFGS: 19 15:26:49 -101.426786 0.0000 BFGS: 20 15:26:49 -101.426786 0.0000 BFGS: 21 15:26:49 -101.426786 0.0000 BFGS: 22 15:26:49 -101.426786 0.0000 BFGS: 23 15:26:49 -101.426786 0.0000 BFGS: 24 15:26:49 -101.426786 0.0000 BFGS: 25 15:26:49 -101.426786 0.0000 BFGS: 26 15:26:49 -101.426786 0.0000 BFGS: 27 15:26:49 -101.426786 0.0000 BFGS: 28 15:26:49 -101.426786 0.0000 BFGS: 29 15:26:49 -101.426786 0.0000 Minimization converged after 29 steps. Maximum force component: 6.398720622802224e-09 eV/Angstrom Maximum stress component: 8.724228406615544e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.98948599e-35 0.00000000e+00 9.38749997e-02] [0.00000000e+00 1.51758798e-35 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [0.00000000e+00 0.00000000e+00 1.24999695e-04] [0.00000000e+00 1.15940811e-36 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.0825103791206723, 9.981780536034885e-19, -2.618813283000084e-37], [-1.5412551895603361, 2.669532295747702, -4.511302115524148e-37], [-1.646106304970178e-36, -5.200521765247217e-36, 20.13487348101507]]) forces = [[-1.64644453e-31 1.09681753e-31 -1.73606250e-09] [ 4.05278655e-31 4.48528931e-46 -1.73606250e-09] [ 5.95253024e-31 -3.29045260e-31 -3.34413014e-09] [-4.81268402e-31 1.31618104e-31 -3.34413014e-09] [-6.58577814e-31 4.38727013e-31 6.01007660e-10] [ 1.11451630e-30 -5.26472416e-31 6.01007660e-10] [ 3.03958991e-31 -1.75490805e-31 -3.46316475e-10] [ 2.83127547e-47 8.94481095e-47 -3.46316475e-10] [-2.02639327e-31 -1.64806893e-45 6.38057866e-09] [-5.21637783e-46 -1.64800331e-45 6.38057866e-09] [ 3.49861069e-46 1.10531142e-45 -4.27943708e-09] [-1.89974369e-32 3.29045260e-32 -4.27943708e-09] [-2.53299159e-32 4.38727013e-32 6.39872062e-09] [-2.53299159e-32 4.38727013e-32 6.39872062e-09] [-7.91559872e-32 1.37102192e-31 -3.67436172e-09] [ 4.68603444e-31 -1.09681753e-31 -3.67436172e-09]] stress = [8.72422841e-11 8.72422841e-11 2.30848048e-11 1.22302435e-33 2.11834031e-33 2.06087998e-26] energy per atom = -6.339174124308628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0