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 12:37:23 -64.006966 0.990481 BFGS: 1 12:37:23 -64.044430 0.922257 BFGS: 2 12:37:23 -64.159473 0.715896 BFGS: 3 12:37:23 -64.247506 0.514063 BFGS: 4 12:37:23 -64.306859 0.309007 BFGS: 5 12:37:23 -64.335815 0.097817 BFGS: 6 12:37:23 -64.338570 0.019741 BFGS: 7 12:37:23 -64.338594 0.013823 BFGS: 8 12:37:23 -64.338619 0.010346 BFGS: 9 12:37:23 -64.338626 0.009060 BFGS: 10 12:37:23 -64.338638 0.006850 BFGS: 11 12:37:23 -64.338643 0.006498 BFGS: 12 12:37:23 -64.338646 0.003209 BFGS: 13 12:37:23 -64.338647 0.003125 BFGS: 14 12:37:24 -64.338649 0.003496 BFGS: 15 12:37:24 -64.338650 0.003687 BFGS: 16 12:37:24 -64.338651 0.002556 BFGS: 17 12:37:24 -64.338652 0.000716 BFGS: 18 12:37:24 -64.338652 0.000064 BFGS: 19 12:37:24 -64.338652 0.000008 BFGS: 20 12:37:24 -64.338652 0.000001 BFGS: 21 12:37:24 -64.338652 0.000000 BFGS: 22 12:37:24 -64.338652 0.000000 BFGS: 23 12:37:24 -64.338652 0.000000 BFGS: 24 12:37:24 -64.338652 0.000000 BFGS: 25 12:37:24 -64.338652 0.000000 BFGS: 26 12:37:24 -64.338652 0.000000 BFGS: 27 12:37:24 -64.338652 0.000000 BFGS: 28 12:37:24 -64.338652 0.000000 BFGS: 29 12:37:24 -64.338652 0.000000 BFGS: 30 12:37:24 -64.338652 0.000000 BFGS: 31 12:37:24 -64.338652 0.000000 BFGS: 32 12:37:24 -64.338652 0.000000 BFGS: 33 12:37:24 -64.338652 0.000000 BFGS: 34 12:37:24 -64.338652 0.000000 BFGS: 35 12:37:25 -64.338652 0.000000 BFGS: 36 12:37:25 -64.338652 0.000000 BFGS: 37 12:37:25 -64.338652 0.000000 BFGS: 38 12:37:25 -64.338652 0.000000 BFGS: 39 12:37:25 -64.338652 0.000000 BFGS: 40 12:37:25 -64.338652 0.000000 BFGS: 41 12:37:25 -64.338652 0.000000 Minimization converged after 41 steps. Maximum force component: 9.470991102489277e-09 eV/Angstrom Maximum stress component: 1.8303667455995164e-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([[3.026135526966923, -3.9120925110985223e-19, 1.6843634940801858e-38], [-1.5130677634834615, 2.6207102416479646, 3.4184852905961724e-38], [6.886436079749798e-38, -3.736488076021228e-38, 12.35414655598129]]) forces = [[ 1.59146667e-30 -1.37825057e-30 -8.24065394e-09] [ 7.95733337e-31 -6.89125285e-31 9.20907883e-09] [ 2.22439114e-47 -1.20692487e-47 3.99051903e-09] [ 9.68278826e-48 -5.25375135e-48 1.73707537e-09] [-3.67048736e-47 1.99155733e-47 -6.58479049e-09] [-2.15910544e-47 1.17150172e-47 -3.87339760e-09] [ 4.56693295e-47 -2.47795671e-47 8.19299828e-09] [-1.13113539e-47 6.13738930e-48 -2.02923722e-09] [ 3.94061455e-47 -2.13812473e-47 7.06939396e-09] [-5.27931044e-47 2.86448321e-47 -9.47099110e-09]] stress = [-1.49351867e-12 -1.49351867e-12 1.83036675e-12 -1.05666151e-47 -3.65037253e-48 -1.30952748e-28] energy per atom = -6.433865163222355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0