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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 09:37:15 -71.157376 1.563613 BFGS: 1 09:37:15 -71.306165 0.545371 BFGS: 2 09:37:15 -71.344240 0.419675 BFGS: 3 09:37:15 -71.384768 0.329507 BFGS: 4 09:37:15 -71.397505 0.292414 BFGS: 5 09:37:15 -71.409212 0.257284 BFGS: 6 09:37:15 -71.420373 0.214020 BFGS: 7 09:37:15 -71.433292 0.239026 BFGS: 8 09:37:15 -71.443422 0.163182 BFGS: 9 09:37:16 -71.448252 0.116851 BFGS: 10 09:37:16 -71.449864 0.074790 BFGS: 11 09:37:16 -71.450807 0.057990 BFGS: 12 09:37:17 -71.451510 0.039565 BFGS: 13 09:37:17 -71.451851 0.025975 BFGS: 14 09:37:17 -71.451992 0.021615 BFGS: 15 09:37:17 -71.452103 0.021866 BFGS: 16 09:37:17 -71.452238 0.024223 BFGS: 17 09:37:17 -71.452344 0.024477 BFGS: 18 09:37:17 -71.452396 0.022750 BFGS: 19 09:37:17 -71.452426 0.020796 BFGS: 20 09:37:18 -71.452473 0.017798 BFGS: 21 09:37:18 -71.452571 0.022425 BFGS: 22 09:37:18 -71.452729 0.028487 BFGS: 23 09:37:18 -71.452880 0.021770 BFGS: 24 09:37:18 -71.452942 0.007719 BFGS: 25 09:37:18 -71.452950 0.002587 BFGS: 26 09:37:18 -71.452951 0.002559 BFGS: 27 09:37:18 -71.452951 0.002508 BFGS: 28 09:37:18 -71.452952 0.002251 BFGS: 29 09:37:18 -71.452954 0.001724 BFGS: 30 09:37:18 -71.452956 0.001687 BFGS: 31 09:37:18 -71.452958 0.000999 BFGS: 32 09:37:19 -71.452959 0.000283 BFGS: 33 09:37:19 -71.452959 0.000158 BFGS: 34 09:37:19 -71.452959 0.000151 BFGS: 35 09:37:19 -71.452959 0.000148 BFGS: 36 09:37:19 -71.452959 0.000133 BFGS: 37 09:37:19 -71.452959 0.000113 BFGS: 38 09:37:19 -71.452959 0.000093 BFGS: 39 09:37:19 -71.452959 0.000046 BFGS: 40 09:37:19 -71.452959 0.000016 BFGS: 41 09:37:19 -71.452959 0.000002 BFGS: 42 09:37:19 -71.452959 0.000000 BFGS: 43 09:37:19 -71.452959 0.000000 BFGS: 44 09:37:19 -71.452959 0.000000 Minimization converged after 44 steps. Maximum force component: 1.1604065387474472e-09 eV/Angstrom Maximum stress component: 3.054645702362633e-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 0.00000000e+00 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 2.21937283e-34 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 1.97277585e-34 5.80479516e-01] [7.23833565e-01 5.91832755e-34 4.19520484e-01] [7.76166435e-01 5.00000000e-01 5.80479516e-01] [2.23833565e-01 5.00000000e-01 4.19520484e-01]] cellpar = Cell([[14.001706549767711, 9.486580808018807e-19, 0.039157821551190804], [2.731931332914123e-19, 3.9050152468900468, 3.908599412348048e-18], [0.7813059298570331, 6.437838458036548e-18, 6.4000662279773435]]) forces = [[-2.03151065e-10 7.31638099e-29 8.65364672e-11] [ 2.03151065e-10 -7.31638099e-29 -8.65364672e-11] [-2.03151065e-10 7.31638099e-29 8.65364672e-11] [ 2.03151065e-10 -7.31638099e-29 -8.65364672e-11] [-1.16040654e-09 4.29035386e-28 5.05443113e-10] [ 1.16040654e-09 -4.29035386e-28 -5.05443113e-10] [-1.16040654e-09 4.29035386e-28 5.05443113e-10] [ 1.16040654e-09 -4.29035386e-28 -5.05443113e-10] [-3.25035639e-10 -7.78281611e-28 -7.58705718e-10] [ 3.25035639e-10 7.78281611e-28 7.58705718e-10] [-3.25035639e-10 -7.78281611e-28 -7.58705718e-10] [ 3.25035639e-10 7.78281611e-28 7.58705718e-10] [ 8.25117504e-10 1.38088411e-28 8.46588155e-11] [-8.25117504e-10 -1.38088411e-28 -8.46588155e-11] [ 8.25117504e-10 1.38088411e-28 8.46588155e-11] [-8.25117504e-10 -1.38088411e-28 -8.46588155e-11]] stress = [ 3.05464570e-11 -2.49005531e-12 6.60859135e-12 5.52563900e-28 4.76132300e-12 -2.15571611e-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