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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== 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 12:40:46 -101.891529 0.746126 BFGS: 1 12:40:46 -101.911502 0.297905 BFGS: 2 12:40:46 -101.916980 0.278877 BFGS: 3 12:40:46 -101.934289 0.169080 BFGS: 4 12:40:46 -101.936088 0.153267 BFGS: 5 12:40:47 -101.943735 0.150682 BFGS: 6 12:40:47 -101.947494 0.148877 BFGS: 7 12:40:47 -101.949666 0.073296 BFGS: 8 12:40:47 -101.950096 0.064582 BFGS: 9 12:40:47 -101.950253 0.060106 BFGS: 10 12:40:47 -101.950368 0.054765 BFGS: 11 12:40:47 -101.950541 0.045412 BFGS: 12 12:40:47 -101.950786 0.045487 BFGS: 13 12:40:47 -101.951061 0.045978 BFGS: 14 12:40:47 -101.951215 0.025682 BFGS: 15 12:40:47 -101.951251 0.008238 BFGS: 16 12:40:47 -101.951257 0.005236 BFGS: 17 12:40:47 -101.951260 0.004311 BFGS: 18 12:40:47 -101.951263 0.003241 BFGS: 19 12:40:47 -101.951264 0.001224 BFGS: 20 12:40:48 -101.951264 0.000202 BFGS: 21 12:40:48 -101.951264 0.000031 BFGS: 22 12:40:48 -101.951264 0.000006 BFGS: 23 12:40:48 -101.951264 0.000001 BFGS: 24 12:40:48 -101.951264 0.000000 BFGS: 25 12:40:48 -101.951264 0.000000 BFGS: 26 12:40:48 -101.951264 0.000000 Minimization converged after 26 steps. Maximum force component: 3.411252891272199e-09 eV/Angstrom Maximum stress component: 1.0357205920233991e-10 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 6.74655975e-35 9.35659596e-02] [7.51612025e-36 0.00000000e+00 5.93565960e-01] [3.33333333e-01 6.66666667e-01 3.43772151e-01] [6.66666667e-01 3.33333333e-01 8.43772151e-01] [3.33333333e-01 6.66666667e-01 7.17856119e-01] [6.66666667e-01 3.33333333e-01 2.17856119e-01] [3.33333333e-01 6.66666667e-01 9.69190745e-01] [6.66666667e-01 3.33333333e-01 4.69190745e-01] [0.00000000e+00 0.00000000e+00 5.14944281e-04] [0.00000000e+00 2.84761847e-36 5.00514944e-01] [3.33333333e-01 6.66666667e-01 6.24889082e-01] [6.66666667e-01 3.33333333e-01 1.24889082e-01] [3.33333333e-01 6.66666667e-01 2.50270875e-01] [6.66666667e-01 3.33333333e-01 7.50270875e-01] [3.33333333e-01 6.66666667e-01 8.75940123e-01] [6.66666667e-01 3.33333333e-01 3.75940123e-01]] cellpar = Cell([[3.0705720702495523, 2.2715609130242288e-18, 3.5981607599697726e-37], [-1.5352860351247761, 2.6591934169870854, 4.221425533076828e-37], [-4.103808600391995e-38, 3.449784760004167e-36, 20.28839808301842]]) forces = [[ 1.00927261e-31 5.24433432e-31 3.41125289e-09] [-2.01854522e-31 3.49622288e-31 3.41125289e-09] [ 4.65231766e-49 -3.91087795e-47 -2.30001157e-10] [ 4.65231766e-49 -3.91087795e-47 -2.30001157e-10] [ 3.87481473e-49 -3.25728563e-47 -1.91562988e-10] [ 3.87481473e-49 -3.25728563e-47 -1.91562988e-10] [-1.00927261e-30 3.49622288e-31 -2.05825801e-09] [ 3.02781783e-31 -5.24433432e-31 -2.05825801e-09] [ 1.00927261e-30 -3.49622288e-31 -2.93133962e-10] [-1.11019987e-30 5.24433432e-31 -2.93133962e-10] [ 2.01854522e-31 3.49622288e-31 -2.67164674e-09] [-4.03709044e-31 6.99244575e-31 -2.67164674e-09] [-8.07418088e-31 6.99244575e-31 2.48941875e-09] [ 6.05563566e-31 -3.49622288e-31 2.48941875e-09] [ 1.11019987e-30 -5.24433432e-31 -4.56068738e-10] [-6.05563566e-31 3.49622288e-31 -4.56068738e-10]] stress = [-6.82559531e-11 -6.82559531e-11 -1.03572059e-10 -1.94881247e-45 -6.75233168e-46 1.30254678e-26] energy per atom = -6.371954003390067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0