element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:16:59 -71.157376 1.5636 BFGS: 1 16:16:59 -71.306165 0.5454 BFGS: 2 16:16:59 -71.344240 0.4197 BFGS: 3 16:16:59 -71.384768 0.3295 BFGS: 4 16:16:59 -71.397505 0.2924 BFGS: 5 16:16:59 -71.409212 0.2573 BFGS: 6 16:16:59 -71.420373 0.2140 BFGS: 7 16:16:59 -71.433292 0.2390 BFGS: 8 16:16:59 -71.443422 0.1632 BFGS: 9 16:16:59 -71.448252 0.1169 BFGS: 10 16:16:59 -71.449864 0.0748 BFGS: 11 16:16:59 -71.450807 0.0580 BFGS: 12 16:16:59 -71.451510 0.0396 BFGS: 13 16:16:59 -71.451851 0.0260 BFGS: 14 16:16:59 -71.451992 0.0216 BFGS: 15 16:16:59 -71.452103 0.0219 BFGS: 16 16:16:59 -71.452238 0.0242 BFGS: 17 16:16:59 -71.452344 0.0245 BFGS: 18 16:16:59 -71.452396 0.0227 BFGS: 19 16:16:59 -71.452426 0.0208 BFGS: 20 16:16:59 -71.452473 0.0178 BFGS: 21 16:16:59 -71.452571 0.0224 BFGS: 22 16:16:59 -71.452729 0.0285 BFGS: 23 16:16:59 -71.452880 0.0218 BFGS: 24 16:16:59 -71.452942 0.0077 BFGS: 25 16:16:59 -71.452950 0.0026 BFGS: 26 16:16:59 -71.452951 0.0026 BFGS: 27 16:16:59 -71.452951 0.0025 BFGS: 28 16:16:59 -71.452952 0.0023 BFGS: 29 16:16:59 -71.452954 0.0017 BFGS: 30 16:16:59 -71.452956 0.0017 BFGS: 31 16:16:59 -71.452958 0.0010 BFGS: 32 16:16:59 -71.452959 0.0003 BFGS: 33 16:16:59 -71.452959 0.0002 BFGS: 34 16:16:59 -71.452959 0.0002 BFGS: 35 16:16:59 -71.452959 0.0001 BFGS: 36 16:16:59 -71.452959 0.0001 BFGS: 37 16:16:59 -71.452959 0.0001 BFGS: 38 16:16:59 -71.452959 0.0001 BFGS: 39 16:16:59 -71.452959 0.0000 BFGS: 40 16:16:59 -71.452959 0.0000 BFGS: 41 16:16:59 -71.452959 0.0000 BFGS: 42 16:16:59 -71.452959 0.0000 BFGS: 43 16:16:59 -71.452959 0.0000 BFGS: 44 16:16:59 -71.452959 0.0000 Minimization converged after 44 steps. Maximum force component: 1.1603632499301855e-09 eV/Angstrom Maximum stress component: 3.054620529691893e-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 = [[9.45439440e-01 1.97277585e-34 8.70354383e-01] [5.45605603e-02 0.00000000e+00 1.29645617e-01] [4.45439440e-01 5.00000000e-01 8.70354383e-01] [5.54560560e-01 5.00000000e-01 1.29645617e-01] [4.41369315e-01 0.00000000e+00 6.53783039e-01] [5.58630685e-01 0.00000000e+00 3.46216961e-01] [9.41369315e-01 5.00000000e-01 6.53783039e-01] [5.86306846e-02 5.00000000e-01 3.46216961e-01] [7.86408689e-01 0.00000000e+00 5.73437703e-02] [2.13591311e-01 0.00000000e+00 9.42656230e-01] [2.86408689e-01 5.00000000e-01 5.73437703e-02] [7.13591311e-01 5.00000000e-01 9.42656230e-01] [2.76166435e-01 0.00000000e+00 5.80479516e-01] [7.23833565e-01 0.00000000e+00 4.19520484e-01] [7.76166435e-01 5.00000000e-01 5.80479516e-01] [2.23833565e-01 5.00000000e-01 4.19520484e-01]] cellpar = Cell([[14.001706549767697, 3.3317801217999447e-18, 0.039157821553505334], [9.303858048119162e-19, 3.905015246890051, 3.0653112658774424e-18], [0.7813059298559698, 5.191809379696446e-18, 6.400066227977489]]) forces = [[-2.03021329e-10 1.99183665e-29 8.66328329e-11] [ 2.03021329e-10 -1.99183665e-29 -8.66328329e-11] [-2.03021329e-10 1.99183665e-29 8.66328329e-11] [ 2.03021329e-10 -1.99183665e-29 -8.66328329e-11] [-1.16036325e-09 1.21857771e-28 5.05391298e-10] [ 1.16036325e-09 -1.21857771e-28 -5.05391298e-10] [-1.16036325e-09 1.21857771e-28 5.05391298e-10] [ 1.16036325e-09 -1.21857771e-28 -5.05391298e-10] [-3.25095464e-10 -6.70222095e-28 -7.58753657e-10] [ 3.25095464e-10 6.70318361e-28 7.58753657e-10] [-3.25095464e-10 -6.70318361e-28 -7.58753657e-10] [ 3.25095464e-10 6.70318361e-28 7.58753657e-10] [ 8.25078422e-10 2.60730744e-28 8.46138298e-11] [-8.25078422e-10 -2.60730744e-28 -8.46138298e-11] [ 8.25078422e-10 2.60730744e-28 8.46138298e-11] [-8.25078422e-10 -2.60730744e-28 -8.46138298e-11]] stress = [ 3.05462053e-11 -2.48944896e-12 6.60881224e-12 5.51612448e-28 4.76233579e-12 -7.34143356e-30] energy per atom = -4.465809914753744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0