element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 11:33:25 -61.927122 0.726051 BFGS: 1 11:33:25 -61.946712 0.669419 BFGS: 2 11:33:25 -62.023292 0.454237 BFGS: 3 11:33:25 -62.073649 0.262176 BFGS: 4 11:33:25 -62.096449 0.142709 BFGS: 5 11:33:25 -62.097641 0.050760 BFGS: 6 11:33:25 -62.097715 0.021259 BFGS: 7 11:33:25 -62.097753 0.014268 BFGS: 8 11:33:25 -62.097762 0.010990 BFGS: 9 11:33:25 -62.097775 0.007767 BFGS: 10 11:33:25 -62.097783 0.010449 BFGS: 11 11:33:25 -62.097790 0.009001 BFGS: 12 11:33:25 -62.097792 0.003882 BFGS: 13 11:33:25 -62.097793 0.003162 BFGS: 14 11:33:25 -62.097795 0.004318 BFGS: 15 11:33:25 -62.097797 0.005378 BFGS: 16 11:33:25 -62.097798 0.003687 BFGS: 17 11:33:25 -62.097798 0.001019 BFGS: 18 11:33:25 -62.097798 0.000082 BFGS: 19 11:33:25 -62.097798 0.000006 BFGS: 20 11:33:25 -62.097798 0.000001 BFGS: 21 11:33:25 -62.097798 0.000000 BFGS: 22 11:33:25 -62.097798 0.000000 BFGS: 23 11:33:25 -62.097798 0.000000 BFGS: 24 11:33:25 -62.097798 0.000000 BFGS: 25 11:33:25 -62.097798 0.000000 BFGS: 26 11:33:25 -62.097798 0.000000 BFGS: 27 11:33:25 -62.097798 0.000000 BFGS: 28 11:33:25 -62.097798 0.000000 BFGS: 29 11:33:25 -62.097798 0.000000 BFGS: 30 11:33:25 -62.097798 0.000000 BFGS: 31 11:33:25 -62.097798 0.000000 BFGS: 32 11:33:25 -62.097798 0.000000 BFGS: 33 11:33:25 -62.097798 0.000000 BFGS: 34 11:33:25 -62.097798 0.000000 BFGS: 35 11:33:25 -62.097798 0.000000 BFGS: 36 11:33:25 -62.097798 0.000000 BFGS: 37 11:33:25 -62.097798 0.000000 BFGS: 38 11:33:25 -62.097798 0.000000 BFGS: 39 11:33:25 -62.097798 0.000000 BFGS: 40 11:33:25 -62.097798 0.000000 BFGS: 41 11:33:25 -62.097798 0.000000 BFGS: 42 11:33:25 -62.097798 0.000000 BFGS: 43 11:33:25 -62.097798 0.000000 BFGS: 44 11:33:25 -62.097798 0.000000 BFGS: 45 11:33:25 -62.097798 0.000000 Minimization converged after 45 steps. Maximum force component: 1.011328026878644e-08 eV/Angstrom Maximum stress component: 3.772403025521007e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994749e-01] [3.33333330e-01 6.66666670e-01 7.49994748e-01] [9.99999997e-01 3.33333328e-09 5.49994748e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994749e-01] [3.33333330e-01 6.66666670e-01 9.99994749e-01] [3.33333330e-01 6.66666670e-01 5.99994748e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994748e-01] [6.66666663e-01 3.33333337e-01 1.99994749e-01]] cellpar = Cell([[3.0456010327998597, 8.3966885231428e-18, -5.7362520818536725e-42], [-1.5228005163999299, 2.637567864196803, -2.8576710375001333e-39], [-2.3423770460866746e-41, 2.3703395174527204e-38, 12.433614150787438]]) forces = [[ 1.67187160e-50 -1.69182981e-47 -8.87449199e-09] [ 8.00851863e-31 -6.93558058e-31 9.86100930e-09] [-1.50159724e-31 7.86632119e-48 4.34343593e-09] [ 4.00425931e-31 4.38259086e-48 1.71980039e-09] [ 1.33030363e-50 -1.34618432e-47 -7.06140886e-09] [ 7.99844430e-51 -8.09392690e-48 -4.24566875e-09] [ 2.00212966e-31 1.74031042e-47 8.83925332e-09] [ 3.86140734e-51 -3.90750346e-48 -2.04968065e-09] [ 8.00851863e-31 -6.93558058e-31 7.58103513e-09] [ 1.90524776e-50 -1.92799194e-47 -1.01132803e-08]] stress = [-3.77240303e-12 -3.77240303e-12 3.10618228e-12 8.79000403e-50 2.67899587e-50 1.58656921e-28] energy per atom = -6.20977982642368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0