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_002 ==== 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 11:40:09 -101.891529 0.746126 BFGS: 1 11:40:09 -101.911502 0.297905 BFGS: 2 11:40:09 -101.916980 0.278877 BFGS: 3 11:40:09 -101.934289 0.169080 BFGS: 4 11:40:09 -101.936088 0.153267 BFGS: 5 11:40:10 -101.943735 0.150682 BFGS: 6 11:40:10 -101.947494 0.148877 BFGS: 7 11:40:10 -101.949666 0.073296 BFGS: 8 11:40:10 -101.950096 0.064582 BFGS: 9 11:40:10 -101.950253 0.060106 BFGS: 10 11:40:10 -101.950368 0.054765 BFGS: 11 11:40:10 -101.950541 0.045412 BFGS: 12 11:40:10 -101.950786 0.045487 BFGS: 13 11:40:10 -101.951061 0.045978 BFGS: 14 11:40:10 -101.951215 0.025682 BFGS: 15 11:40:10 -101.951251 0.008238 BFGS: 16 11:40:10 -101.951257 0.005236 BFGS: 17 11:40:10 -101.951260 0.004311 BFGS: 18 11:40:10 -101.951263 0.003241 BFGS: 19 11:40:10 -101.951264 0.001224 BFGS: 20 11:40:10 -101.951264 0.000202 BFGS: 21 11:40:10 -101.951264 0.000031 BFGS: 22 11:40:10 -101.951264 0.000006 BFGS: 23 11:40:10 -101.951264 0.000001 BFGS: 24 11:40:10 -101.951264 0.000000 BFGS: 25 11:40:10 -101.951264 0.000000 BFGS: 26 11:40:10 -101.951264 0.000000 Minimization converged after 26 steps. Maximum force component: 3.4112340729919306e-09 eV/Angstrom Maximum stress component: 1.0357186618970585e-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 = [[1.38397468e-35 0.00000000e+00 9.35659596e-02] [8.52576257e-36 1.89112705e-35 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] [1.58699421e-36 8.36560983e-38 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, -1.3616173376000463e-37], [-1.5352860351247761, 2.6591934169870854, -6.576737481699976e-37], [-6.562472927881351e-38, -4.339044194816379e-36, 20.288398083018418]]) forces = [[ 2.01854522e-31 3.49622288e-31 3.41123407e-09] [-2.01854522e-31 3.49622288e-31 3.41123407e-09] [-1.00927261e-31 -1.74811144e-31 -2.29982533e-10] [ 1.26159076e-31 -4.37027860e-31 -2.29982533e-10] [ 3.02781783e-31 1.74811144e-31 -1.91556659e-10] [-2.01854522e-31 3.49622288e-31 -1.91556659e-10] [-6.05563566e-31 3.49622288e-31 -2.05826656e-09] [-1.00927261e-31 1.74811144e-31 -2.05826656e-09] [-8.07418088e-31 -6.99244575e-31 -2.93145397e-10] [-3.02781783e-31 -1.57330029e-30 -2.93145397e-10] [ 4.03709044e-31 6.99244575e-31 -2.67161374e-09] [-2.73354967e-47 6.99244575e-31 -2.67161374e-09] [-8.05220160e-48 -5.32403851e-46 2.48940107e-09] [-8.05220160e-48 -5.32403851e-46 2.48940107e-09] [ 9.58808979e-31 -6.11839003e-31 -4.56070293e-10] [-6.05563566e-31 3.49622288e-31 -4.56070293e-10]] stress = [-6.82559746e-11 -6.82559746e-11 -1.03571866e-10 -2.43697738e-33 1.05524216e-33 1.33426874e-26] energy per atom = -6.371954003390066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0