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 11:39:40 -101.404528 0.247168 BFGS: 1 11:39:40 -101.407332 0.220471 BFGS: 2 11:39:40 -101.411312 0.172039 BFGS: 3 11:39:40 -101.415208 0.205798 BFGS: 4 11:39:40 -101.421474 0.256837 BFGS: 5 11:39:40 -101.425153 0.166187 BFGS: 6 11:39:40 -101.426365 0.050161 BFGS: 7 11:39:40 -101.426584 0.031599 BFGS: 8 11:39:40 -101.426676 0.025593 BFGS: 9 11:39:40 -101.426742 0.014989 BFGS: 10 11:39:40 -101.426765 0.006583 BFGS: 11 11:39:40 -101.426770 0.005431 BFGS: 12 11:39:40 -101.426771 0.005089 BFGS: 13 11:39:40 -101.426774 0.004466 BFGS: 14 11:39:40 -101.426778 0.006024 BFGS: 15 11:39:40 -101.426783 0.005598 BFGS: 16 11:39:40 -101.426786 0.002539 BFGS: 17 11:39:40 -101.426786 0.000432 BFGS: 18 11:39:40 -101.426786 0.000039 BFGS: 19 11:39:40 -101.426786 0.000012 BFGS: 20 11:39:40 -101.426786 0.000008 BFGS: 21 11:39:40 -101.426786 0.000004 BFGS: 22 11:39:40 -101.426786 0.000003 BFGS: 23 11:39:40 -101.426786 0.000002 BFGS: 24 11:39:40 -101.426786 0.000001 BFGS: 25 11:39:40 -101.426786 0.000000 BFGS: 26 11:39:40 -101.426786 0.000000 BFGS: 27 11:39:40 -101.426786 0.000000 BFGS: 28 11:39:40 -101.426786 0.000000 BFGS: 29 11:39:40 -101.426786 0.000000 Minimization converged after 29 steps. Maximum force component: 6.398716417832517e-09 eV/Angstrom Maximum stress component: 8.724087657843093e-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 = [[0.00000000e+00 0.00000000e+00 9.38749997e-02] [0.00000000e+00 1.26504003e-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] [1.14254837e-37 4.34416223e-37 1.24999695e-04] [0.00000000e+00 3.28225265e-37 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([[3.082510379120671, 1.0280352312686039e-18, -7.551822887680545e-36], [-1.5412551895603355, 2.669532295747702, -1.491537710281435e-35], [-5.003966760595559e-35, -1.4096613408762813e-34, 20.13487348101507]]) forces = [[ 1.01319664e-31 1.75490805e-31 -1.73602735e-09] [ 4.29647158e-45 3.50981611e-31 -1.73602735e-09] [-5.06598318e-31 1.75490805e-31 -3.34414399e-09] [ 5.57258150e-31 -2.63236208e-31 -3.34414399e-09] [-1.49352992e-45 -4.20740484e-45 6.00963945e-10] [-1.49352992e-45 -4.20740484e-45 6.00963945e-10] [-8.10557309e-31 3.50981611e-31 -3.46408791e-10] [ 7.09237646e-31 -8.77454026e-31 -3.46408791e-10] [-1.01319664e-31 3.50981611e-31 6.38058532e-09] [ 1.01319664e-31 -4.46710414e-44 6.38058532e-09] [ 1.06711976e-44 -7.01963221e-31 -4.27941640e-09] [-4.05278655e-31 2.99604597e-44 -4.27941640e-09] [ 3.03958991e-31 -1.75490805e-31 6.39871642e-09] [-3.03958991e-31 1.75490805e-31 6.39871642e-09] [-3.54618823e-31 -8.77454026e-32 -3.67426790e-09] [ 1.01319664e-31 -1.75490805e-31 -3.67426790e-09]] stress = [ 8.72408766e-11 8.72408766e-11 2.30851885e-11 3.84164003e-43 1.33084110e-43 -1.26500587e-26] energy per atom = -6.339174124308629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0