element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 12:39:12 -76.394910 0.755548 BFGS: 1 12:39:12 -76.415592 0.336625 BFGS: 2 12:39:12 -76.421540 0.308514 BFGS: 3 12:39:12 -76.434230 0.194469 BFGS: 4 12:39:12 -76.437213 0.161727 BFGS: 5 12:39:12 -76.446300 0.180578 BFGS: 6 12:39:12 -76.450019 0.134347 BFGS: 7 12:39:12 -76.451329 0.071380 BFGS: 8 12:39:12 -76.451493 0.068865 BFGS: 9 12:39:13 -76.451621 0.062577 BFGS: 10 12:39:13 -76.451866 0.045727 BFGS: 11 12:39:13 -76.452135 0.043113 BFGS: 12 12:39:13 -76.452293 0.025711 BFGS: 13 12:39:13 -76.452334 0.008372 BFGS: 14 12:39:13 -76.452343 0.007685 BFGS: 15 12:39:13 -76.452347 0.004690 BFGS: 16 12:39:13 -76.452348 0.001242 BFGS: 17 12:39:13 -76.452349 0.000273 BFGS: 18 12:39:13 -76.452349 0.000020 BFGS: 19 12:39:13 -76.452349 0.000002 BFGS: 20 12:39:13 -76.452349 0.000000 BFGS: 21 12:39:13 -76.452349 0.000000 Minimization converged after 21 steps. Maximum force component: 4.243388695979178e-09 eV/Angstrom Maximum stress component: 2.638987997883472e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.22086677e-35 1.56536664e-36 1.24849094e-01] [9.33930836e-36 2.91523804e-35 6.24849094e-01] [3.33333333e-01 6.66666667e-01 7.91788481e-01] [6.66666667e-01 3.33333333e-01 2.91788481e-01] [3.33333333e-01 6.66666667e-01 4.57288301e-01] [6.66666667e-01 3.33333333e-01 9.57288301e-01] [0.00000000e+00 0.00000000e+00 4.54422440e-04] [3.25350174e-37 8.89288070e-37 5.00454422e-01] [3.33333333e-01 6.66666667e-01 6.67710860e-01] [6.66666667e-01 3.33333333e-01 1.67710860e-01] [3.33333333e-01 6.66666667e-01 3.33568843e-01] [6.66666667e-01 3.33333333e-01 8.33568843e-01]] cellpar = Cell([[3.067397710540732, 5.336139070910776e-19, 2.3838622196488247e-38], [-1.533698855270366, 2.6564443408385, 7.113716437953452e-38], [1.2757013594267369e-38, -1.7094463383175153e-36, 15.246371129036811]]) forces = [[-5.04114611e-32 8.73152120e-32 1.09068629e-10] [ 1.13425788e-31 -2.18288030e-32 1.09068629e-10] [ 2.39454440e-31 -6.54864090e-32 4.24338870e-09] [-4.03291689e-31 3.49260848e-31 4.24338870e-09] [ 1.00822922e-31 1.74630424e-31 -3.07585454e-09] [-5.04114611e-32 8.73152120e-32 -3.07585454e-09] [-6.55348995e-31 4.36576060e-31 -2.13993886e-09] [ 3.02468767e-31 -1.74630424e-31 -2.13993886e-09] [-1.33060891e-48 1.78302273e-46 -1.59025912e-09] [-1.33060891e-48 1.78302273e-46 -1.59025912e-09] [ 1.00822922e-31 -1.74630424e-31 2.45359513e-09] [-2.01645845e-31 -2.75135900e-46 2.45359513e-09]] stress = [ 8.66991085e-11 8.66991085e-11 -2.63898800e-10 3.24625009e-33 5.62744010e-46 5.06551159e-27] energy per atom = -6.371029050777896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0