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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 12:36:52 -101.289337 0.263294 BFGS: 1 12:36:52 -101.294202 0.242789 BFGS: 2 12:36:52 -101.302734 0.200589 BFGS: 3 12:36:52 -101.308144 0.237281 BFGS: 4 12:36:52 -101.317237 0.202241 BFGS: 5 12:36:52 -101.321081 0.122416 BFGS: 6 12:36:52 -101.323473 0.113539 BFGS: 7 12:36:52 -101.324646 0.107953 BFGS: 8 12:36:52 -101.325779 0.070131 BFGS: 9 12:36:52 -101.326143 0.022683 BFGS: 10 12:36:52 -101.326222 0.012028 BFGS: 11 12:36:52 -101.326232 0.003651 BFGS: 12 12:36:52 -101.326233 0.001553 BFGS: 13 12:36:53 -101.326233 0.001620 BFGS: 14 12:36:53 -101.326233 0.001596 BFGS: 15 12:36:53 -101.326234 0.001446 BFGS: 16 12:36:53 -101.326234 0.001988 BFGS: 17 12:36:53 -101.326235 0.002023 BFGS: 18 12:36:53 -101.326235 0.001119 BFGS: 19 12:36:53 -101.326235 0.000325 BFGS: 20 12:36:53 -101.326235 0.000215 BFGS: 21 12:36:53 -101.326235 0.000202 BFGS: 22 12:36:53 -101.326235 0.000102 BFGS: 23 12:36:53 -101.326235 0.000028 BFGS: 24 12:36:53 -101.326235 0.000004 BFGS: 25 12:36:53 -101.326235 0.000000 BFGS: 26 12:36:53 -101.326235 0.000000 BFGS: 27 12:36:54 -101.326235 0.000000 Minimization converged after 27 steps. Maximum force component: 8.990582944790049e-09 eV/Angstrom Maximum stress component: 1.4141118575801731e-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 = [[9.19860304e-36 1.78312622e-35 9.38849198e-02] [2.66640996e-35 3.12481200e-35 5.93884920e-01] [3.33333333e-01 6.66666667e-01 3.43733486e-01] [6.66666667e-01 3.33333333e-01 8.43733486e-01] [3.33333333e-01 6.66666667e-01 7.19169914e-01] [6.66666667e-01 3.33333333e-01 2.19169914e-01] [3.33333333e-01 6.66666667e-01 9.68649565e-01] [6.66666667e-01 3.33333333e-01 4.68649565e-01] [3.75816156e-36 0.00000000e+00 1.38239917e-04] [0.00000000e+00 2.25400181e-36 5.00138240e-01] [3.33333333e-01 6.66666667e-01 6.25367918e-01] [6.66666667e-01 3.33333333e-01 1.25367918e-01] [3.33333333e-01 6.66666667e-01 2.50267102e-01] [6.66666667e-01 3.33333333e-01 7.50267102e-01] [3.33333333e-01 6.66666667e-01 8.74788853e-01] [6.66666667e-01 3.33333333e-01 3.74788853e-01]] cellpar = Cell([[3.0779318748750213, 1.0610788727459717e-18, 1.0873346357909674e-36], [-1.5389659374375106, 2.665567194759635, 2.077204615224411e-36], [7.193937319018936e-36, 1.9897925252389777e-35, 20.128207507252448]]) forces = [[-1.63573766e-45 -4.52433547e-45 -4.57669641e-09] [-1.63573766e-45 -4.52433547e-45 -4.57669641e-09] [-1.01169172e-31 -3.50698376e-45 -3.54753543e-09] [ 1.26461465e-32 -2.19037682e-32 -3.54753543e-09] [-1.01169172e-31 1.75230146e-31 -4.37953401e-09] [ 2.02338344e-31 -4.32935900e-45 -4.37953401e-09] [ 1.01169172e-31 -8.88768885e-45 -8.99058294e-09] [ 1.01169172e-31 -8.88768885e-45 -8.99058294e-09] [ 2.98241538e-45 8.24915142e-45 8.34462033e-09] [ 2.98241538e-45 8.24915142e-45 8.34462033e-09] [ 1.01169172e-31 -3.50460292e-31 4.22054003e-09] [-4.04676688e-31 1.75230146e-31 4.22054003e-09] [ 2.22835616e-45 6.16347660e-45 6.23480761e-09] [ 2.22835616e-45 6.16347660e-45 6.23480761e-09] [ 9.62987171e-46 2.66355487e-45 2.69438066e-09] [ 9.62987171e-46 2.66355487e-45 2.69438066e-09]] stress = [-8.61982749e-11 -8.61982749e-11 1.41411186e-10 -3.39851800e-43 -1.17728619e-43 1.86788990e-26] energy per atom = -6.332889684276299 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0