element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 09:42:23 -47.786523 9.978785 BFGS: 1 09:42:23 -49.287658 4.466205 BFGS: 2 09:42:23 -49.904434 2.176363 BFGS: 3 09:42:23 -50.072505 1.807161 BFGS: 4 09:42:23 -50.225117 1.454275 BFGS: 5 09:42:23 -50.349123 1.157227 BFGS: 6 09:42:23 -50.455856 1.094900 BFGS: 7 09:42:23 -50.547230 1.100799 BFGS: 8 09:42:23 -50.623146 0.999234 BFGS: 9 09:42:23 -50.683178 0.811955 BFGS: 10 09:42:23 -50.727187 0.724140 BFGS: 11 09:42:23 -50.754781 0.654101 BFGS: 12 09:42:23 -50.771571 0.571422 BFGS: 13 09:42:23 -50.790162 0.468691 BFGS: 14 09:42:23 -50.811689 0.535871 BFGS: 15 09:42:23 -50.834200 0.597420 BFGS: 16 09:42:23 -50.853047 0.489090 BFGS: 17 09:42:23 -50.859410 0.224973 BFGS: 18 09:42:23 -50.860209 0.096952 BFGS: 19 09:42:23 -50.860471 0.019989 BFGS: 20 09:42:23 -50.860489 0.014570 BFGS: 21 09:42:23 -50.860499 0.012869 BFGS: 22 09:42:23 -50.860507 0.013236 BFGS: 23 09:42:23 -50.860524 0.010681 BFGS: 24 09:42:23 -50.860537 0.005343 BFGS: 25 09:42:23 -50.860542 0.001183 BFGS: 26 09:42:23 -50.860542 0.000274 BFGS: 27 09:42:23 -50.860542 0.000026 BFGS: 28 09:42:23 -50.860542 0.000002 BFGS: 29 09:42:23 -50.860542 0.000000 BFGS: 30 09:42:23 -50.860542 0.000000 Minimization converged after 30 steps. Maximum force component: 1.4706855733237485e-09 eV/Angstrom Maximum stress component: 2.4486865637690035e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.94438583e-01 0.00000000e+00 0.00000000e+00] [4.05561417e-01 1.22807476e-35 0.00000000e+00] [9.44385830e-02 5.00000000e-01 0.00000000e+00] [9.05561417e-01 5.00000000e-01 0.00000000e+00] [6.95687369e-01 0.00000000e+00 5.00000000e-01] [3.04312631e-01 2.38959634e-35 5.00000000e-01] [1.95687369e-01 5.00000000e-01 5.00000000e-01] [8.04312631e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.28382818477812, -1.3015755300619969e-36, 0.0], [-1.736437356868712e-37, 2.5025873264194356, 0.0], [0.0, 0.0, 2.6036554186982324]]) forces = [[ 1.47068557e-09 -2.31077747e-46 0.00000000e+00] [-1.47068557e-09 2.31077747e-46 0.00000000e+00] [ 1.47068557e-09 -2.31077747e-46 0.00000000e+00] [-1.47068557e-09 4.81980787e-34 0.00000000e+00] [-4.26036983e-11 6.69399824e-48 -2.24647716e-31] [ 4.26036983e-11 -6.69399824e-48 1.28370123e-31] [-4.26036983e-11 6.69399824e-48 -2.56740246e-31] [ 4.26036983e-11 -6.69399824e-48 1.28370123e-31]] stress = [-1.04787703e-10 -7.64928889e-11 -2.44868656e-10 0.00000000e+00 0.00000000e+00 -6.78636305e-48] energy per atom = -6.357567765565719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0