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_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 = [[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 15:24:42 -63.378040 0.2484 BFGS: 1 15:24:42 -63.380127 0.2175 BFGS: 2 15:24:43 -63.384779 0.1485 BFGS: 3 15:24:43 -63.388138 0.2091 BFGS: 4 15:24:43 -63.391011 0.1444 BFGS: 5 15:24:43 -63.391584 0.0514 BFGS: 6 15:24:43 -63.391672 0.0222 BFGS: 7 15:24:43 -63.391695 0.0169 BFGS: 8 15:24:43 -63.391713 0.0125 BFGS: 9 15:24:43 -63.391724 0.0093 BFGS: 10 15:24:43 -63.391731 0.0087 BFGS: 11 15:24:43 -63.391735 0.0062 BFGS: 12 15:24:43 -63.391737 0.0024 BFGS: 13 15:24:43 -63.391737 0.0026 BFGS: 14 15:24:43 -63.391738 0.0030 BFGS: 15 15:24:43 -63.391739 0.0040 BFGS: 16 15:24:43 -63.391740 0.0025 BFGS: 17 15:24:43 -63.391740 0.0006 BFGS: 18 15:24:43 -63.391740 0.0001 BFGS: 19 15:24:43 -63.391740 0.0000 BFGS: 20 15:24:43 -63.391740 0.0000 BFGS: 21 15:24:43 -63.391740 0.0000 BFGS: 22 15:24:43 -63.391740 0.0000 BFGS: 23 15:24:43 -63.391740 0.0000 BFGS: 24 15:24:43 -63.391740 0.0000 BFGS: 25 15:24:43 -63.391740 0.0000 BFGS: 26 15:24:43 -63.391740 0.0000 BFGS: 27 15:24:43 -63.391740 0.0000 BFGS: 28 15:24:43 -63.391740 0.0000 BFGS: 29 15:24:43 -63.391740 0.0000 BFGS: 30 15:24:43 -63.391740 0.0000 BFGS: 31 15:24:43 -63.391740 0.0000 BFGS: 32 15:24:43 -63.391740 0.0000 BFGS: 33 15:24:43 -63.391740 0.0000 BFGS: 34 15:24:43 -63.391740 0.0000 BFGS: 35 15:24:43 -63.391740 0.0000 BFGS: 36 15:24:43 -63.391740 0.0000 BFGS: 37 15:24:43 -63.391740 0.0000 BFGS: 38 15:24:43 -63.391740 0.0000 BFGS: 39 15:24:43 -63.391740 0.0000 BFGS: 40 15:24:43 -63.391740 0.0000 BFGS: 41 15:24:43 -63.391740 0.0000 BFGS: 42 15:24:43 -63.391740 0.0000 BFGS: 43 15:24:43 -63.391740 0.0000 BFGS: 44 15:24:43 -63.391740 0.0000 BFGS: 45 15:24:43 -63.391740 0.0000 BFGS: 46 15:24:43 -63.391740 0.0000 BFGS: 47 15:24:43 -63.391740 0.0000 BFGS: 48 15:24:43 -63.391740 0.0000 BFGS: 49 15:24:43 -63.391740 0.0000 BFGS: 50 15:24:43 -63.391740 0.0000 BFGS: 51 15:24:43 -63.391740 0.0000 Minimization converged after 51 steps. Maximum force component: 9.073138074189302e-09 eV/Angstrom Maximum stress component: 1.4873154108396075e-11 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([[3.082510384846676, 7.500306138459563e-19, 6.075422218986605e-40], [-1.541255192423338, 2.669532300706568, 4.931722981969174e-39], [2.482616776939695e-39, -2.2728493030749268e-37, 12.584295949589917]]) forces = [[-1.74852666e-48 1.60078577e-46 -8.86321933e-09] [ 1.78993921e-48 -1.63869919e-46 9.07313807e-09] [ 1.62111462e-30 -1.40392644e-30 3.55795887e-09] [ 3.49662130e-49 -3.20117602e-47 1.77242487e-09] [ 1.62111462e-30 -1.40392644e-30 -6.57482899e-09] [-7.19999342e-49 6.59163354e-47 -3.64965100e-09] [ 1.68111329e-48 -1.53906845e-46 8.52150334e-09] [-3.62374629e-49 3.31755964e-47 -1.83686408e-09] [-1.62111462e-30 1.40392644e-30 7.02949104e-09] [-1.78141974e-48 1.63089956e-46 -9.02995317e-09]] stress = [-1.39626487e-11 -1.39626487e-11 1.48731541e-11 -1.01554061e-47 -3.42065071e-48 -8.17157663e-28] energy per atom = -6.33917403030568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0