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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:33:23 -64.006966 0.990481 BFGS: 1 11:33:23 -64.044430 0.922257 BFGS: 2 11:33:23 -64.159473 0.715896 BFGS: 3 11:33:23 -64.247506 0.514063 BFGS: 4 11:33:23 -64.306859 0.309007 BFGS: 5 11:33:23 -64.335815 0.097817 BFGS: 6 11:33:23 -64.338570 0.019741 BFGS: 7 11:33:23 -64.338594 0.013823 BFGS: 8 11:33:23 -64.338619 0.010346 BFGS: 9 11:33:23 -64.338626 0.009060 BFGS: 10 11:33:23 -64.338638 0.006850 BFGS: 11 11:33:23 -64.338643 0.006498 BFGS: 12 11:33:23 -64.338646 0.003209 BFGS: 13 11:33:23 -64.338647 0.003125 BFGS: 14 11:33:23 -64.338649 0.003496 BFGS: 15 11:33:24 -64.338650 0.003687 BFGS: 16 11:33:24 -64.338651 0.002556 BFGS: 17 11:33:24 -64.338652 0.000716 BFGS: 18 11:33:24 -64.338652 0.000064 BFGS: 19 11:33:24 -64.338652 0.000008 BFGS: 20 11:33:24 -64.338652 0.000001 BFGS: 21 11:33:24 -64.338652 0.000000 BFGS: 22 11:33:24 -64.338652 0.000000 BFGS: 23 11:33:24 -64.338652 0.000000 BFGS: 24 11:33:24 -64.338652 0.000000 BFGS: 25 11:33:24 -64.338652 0.000000 BFGS: 26 11:33:24 -64.338652 0.000000 BFGS: 27 11:33:24 -64.338652 0.000000 BFGS: 28 11:33:24 -64.338652 0.000000 BFGS: 29 11:33:24 -64.338652 0.000000 BFGS: 30 11:33:24 -64.338652 0.000000 BFGS: 31 11:33:24 -64.338652 0.000000 BFGS: 32 11:33:24 -64.338652 0.000000 BFGS: 33 11:33:24 -64.338652 0.000000 BFGS: 34 11:33:24 -64.338652 0.000000 BFGS: 35 11:33:24 -64.338652 0.000000 BFGS: 36 11:33:24 -64.338652 0.000000 BFGS: 37 11:33:24 -64.338652 0.000000 BFGS: 38 11:33:24 -64.338652 0.000000 BFGS: 39 11:33:24 -64.338652 0.000000 BFGS: 40 11:33:24 -64.338652 0.000000 BFGS: 41 11:33:24 -64.338652 0.000000 Minimization converged after 41 steps. Maximum force component: 9.471004869254786e-09 eV/Angstrom Maximum stress component: 1.828047593824318e-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([[3.0261355269669226, -5.145473406648097e-19, 1.8546550233892215e-41], [-1.5130677634834613, 2.6207102416479655, 1.1766973511749922e-40], [7.575131604538808e-41, -2.370671394537843e-38, 12.354146555981291]]) forces = [[-5.05280848e-50 1.58129907e-47 -8.24053492e-09] [ 5.64659160e-50 -1.76712615e-47 9.20892518e-09] [ 2.44685629e-50 -7.65754644e-48 3.99053413e-09] [ 1.06513525e-50 -3.33338851e-48 1.73711001e-09] [-4.03754743e-50 1.26356857e-47 -6.58476385e-09] [-2.37513083e-50 7.43307841e-48 -3.87355836e-09] [ 5.02368355e-50 -1.57218429e-47 8.19303558e-09] [-1.24428224e-50 3.89403705e-48 -2.02927763e-09] [ 4.33479448e-50 -1.35659336e-47 7.06953873e-09] [-5.80728972e-50 1.81741735e-47 -9.47100487e-09]] stress = [-1.49210421e-12 -1.49210421e-12 1.82804759e-12 -1.10244557e-49 -3.71693602e-50 3.20399572e-28] energy per atom = -6.433865163222357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0