element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:38:52 -62.820105 1.9502 BFGS: 1 17:38:52 -63.524453 1.1994 BFGS: 2 17:38:52 -64.101800 0.4984 BFGS: 3 17:38:52 -64.288469 0.2696 BFGS: 4 17:38:52 -64.404103 0.1521 BFGS: 5 17:38:52 -64.489733 0.1804 BFGS: 6 17:38:52 -64.548310 0.2166 BFGS: 7 17:38:52 -64.563099 0.2199 BFGS: 8 17:38:52 -64.566305 0.2142 BFGS: 9 17:38:52 -64.571229 0.1950 BFGS: 10 17:38:52 -64.582179 0.1336 BFGS: 11 17:38:52 -64.592992 0.0530 BFGS: 12 17:38:52 -64.598642 0.0111 BFGS: 13 17:38:52 -64.599254 0.0044 BFGS: 14 17:38:52 -64.599275 0.0005 BFGS: 15 17:38:52 -64.599275 0.0000 BFGS: 16 17:38:52 -64.599275 0.0000 BFGS: 17 17:38:52 -64.599275 0.0000 Minimization converged after 17 steps. Maximum force component: 1.3228094404716076e-10 eV/Angstrom Maximum stress component: 3.1503161886068366e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.625 0.625 0.625] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375] [0.875 0.875 0.875] [0.625 0.125 0.375] [0.125 0.375 0.625] [0.375 0.625 0.125] [0.375 0.375 0.375] [0.125 0.625 0.875] [0.625 0.875 0.125] [0.875 0.125 0.625]] cellpar = Cell([[6.629672108293258, 7.347093985313378e-37, 0.0], [-3.4526158878428976e-36, 6.629672108293258, 0.0], [0.0, 0.0, 6.629672108293258]]) forces = [[-1.32280944e-10 -1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 -1.32280944e-10 1.32280944e-10] [-1.32280944e-10 1.32280944e-10 1.32280944e-10] [-1.32280944e-10 -1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 -1.32280944e-10 1.32280944e-10] [-1.32280944e-10 1.32280944e-10 1.32280944e-10] [ 1.32280944e-10 1.32280944e-10 1.32280944e-10] [-1.32280944e-10 -1.32280944e-10 1.32280944e-10] [-1.32280944e-10 1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 -1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 1.32280944e-10 1.32280944e-10] [-1.32280944e-10 -1.32280944e-10 1.32280944e-10] [-1.32280944e-10 1.32280944e-10 -1.32280944e-10] [ 1.32280944e-10 -1.32280944e-10 -1.32280944e-10]] stress = [ 3.15031619e-11 3.15031619e-11 3.15031619e-11 0.00000000e+00 0.00000000e+00 -3.73916902e-34] energy per atom = -4.037454706167769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_206_c, while relaxed is A_cI16_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.