element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 12:42:23 -101.384649 0.222526 BFGS: 1 12:42:23 -101.387419 0.180165 BFGS: 2 12:42:23 -101.389365 0.155836 BFGS: 3 12:42:23 -101.393522 0.187100 BFGS: 4 12:42:23 -101.397114 0.214334 BFGS: 5 12:42:23 -101.400129 0.138011 BFGS: 6 12:42:23 -101.401099 0.046145 BFGS: 7 12:42:23 -101.401295 0.026601 BFGS: 8 12:42:23 -101.401365 0.022488 BFGS: 9 12:42:23 -101.401433 0.016241 BFGS: 10 12:42:23 -101.401462 0.009252 BFGS: 11 12:42:23 -101.401470 0.007857 BFGS: 12 12:42:23 -101.401473 0.007252 BFGS: 13 12:42:23 -101.401479 0.006137 BFGS: 14 12:42:23 -101.401490 0.009473 BFGS: 15 12:42:23 -101.401504 0.009442 BFGS: 16 12:42:23 -101.401512 0.005014 BFGS: 17 12:42:23 -101.401514 0.001077 BFGS: 18 12:42:24 -101.401514 0.000067 BFGS: 19 12:42:24 -101.401514 0.000008 BFGS: 20 12:42:24 -101.401514 0.000004 BFGS: 21 12:42:24 -101.401514 0.000002 BFGS: 22 12:42:24 -101.401514 0.000001 BFGS: 23 12:42:24 -101.401514 0.000001 BFGS: 24 12:42:25 -101.401514 0.000001 BFGS: 25 12:42:25 -101.401514 0.000001 BFGS: 26 12:42:25 -101.401514 0.000000 BFGS: 27 12:42:25 -101.401514 0.000000 BFGS: 28 12:42:25 -101.401514 0.000000 BFGS: 29 12:42:26 -101.401514 0.000000 BFGS: 30 12:42:26 -101.401514 0.000000 BFGS: 31 12:42:26 -101.401514 0.000000 BFGS: 32 12:42:26 -101.401514 0.000000 BFGS: 33 12:42:26 -101.401514 0.000000 BFGS: 34 12:42:26 -101.401514 0.000000 BFGS: 35 12:42:26 -101.401514 0.000000 BFGS: 36 12:42:26 -101.401514 0.000000 BFGS: 37 12:42:26 -101.401514 0.000000 BFGS: 38 12:42:26 -101.401514 0.000000 BFGS: 39 12:42:26 -101.401514 0.000000 BFGS: 40 12:42:26 -101.401514 0.000000 BFGS: 41 12:42:26 -101.401514 0.000000 BFGS: 42 12:42:26 -101.401514 0.000000 BFGS: 43 12:42:26 -101.401514 0.000000 BFGS: 44 12:42:26 -101.401514 0.000000 BFGS: 45 12:42:26 -101.401514 0.000000 BFGS: 46 12:42:26 -101.401514 0.000000 BFGS: 47 12:42:26 -101.401514 0.000000 Minimization converged after 47 steps. Maximum force component: 8.942686696625056e-09 eV/Angstrom Maximum stress component: 1.9733670788421545e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.38749997e-02] [0.00000000e+00 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [6.87890413e-37 3.55447618e-37 1.24999731e-04] [0.00000000e+00 1.27736290e-36 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.084677811834898, 1.8206676977799286e-18, 1.164313806580643e-36], [-1.542338905917449, 2.671409347539217, 2.3036745537790192e-36], [7.715251438934598e-36, 1.9615636965119584e-35, 20.149031093133136]]) forces = [[ 1.11529996e-30 -5.26842599e-31 -3.77684629e-09] [-9.75887465e-31 1.69028667e-30 -3.77684629e-09] [ 7.60431791e-32 -1.31710650e-31 4.52938289e-09] [ 1.73434284e-45 4.40947905e-45 4.52938289e-09] [-1.77434085e-30 2.63421300e-31 4.77710184e-09] [ 9.63213602e-31 -2.63421300e-31 4.77710184e-09] [ 3.54868169e-31 -6.14649699e-31 -5.54940366e-09] [-4.05563622e-31 -5.40273675e-45 -5.54940366e-09] [-7.22410201e-31 -1.53662425e-31 -4.19932650e-09] [-2.02781811e-31 -3.51228399e-31 -4.19932650e-09] [ 5.44976117e-31 -9.43926323e-31 -1.64592271e-09] [-9.12518149e-31 1.75614200e-31 -1.64592271e-09] [-5.06954527e-32 8.78070998e-32 8.94268670e-09] [-1.01390905e-31 1.75614200e-31 8.94268670e-09] [-9.12518149e-31 1.75614200e-31 -3.07767228e-09] [ 9.63213602e-31 -2.63421300e-31 -3.07767228e-09]] stress = [-1.97336708e-11 -1.97336708e-11 -6.98191443e-12 1.90829101e-34 3.30525699e-34 2.59808821e-28] energy per atom = -6.3375946320283045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0