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_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:26:16 -71.950713 0.608693 BFGS: 1 16:26:16 -71.982073 0.358999 BFGS: 2 16:26:17 -72.001272 0.196919 BFGS: 3 16:26:17 -72.004395 0.201680 BFGS: 4 16:26:17 -72.010734 0.192251 BFGS: 5 16:26:17 -72.013279 0.171493 BFGS: 6 16:26:17 -72.015798 0.138061 BFGS: 7 16:26:17 -72.018073 0.104623 BFGS: 8 16:26:17 -72.020931 0.107086 BFGS: 9 16:26:18 -72.023273 0.094920 BFGS: 10 16:26:18 -72.024829 0.074322 BFGS: 11 16:26:18 -72.025650 0.068508 BFGS: 12 16:26:18 -72.026091 0.064841 BFGS: 13 16:26:18 -72.026414 0.058041 BFGS: 14 16:26:18 -72.026730 0.050333 BFGS: 15 16:26:18 -72.027029 0.044060 BFGS: 16 16:26:18 -72.027299 0.039983 BFGS: 17 16:26:18 -72.027563 0.036574 BFGS: 18 16:26:18 -72.027864 0.040721 BFGS: 19 16:26:18 -72.028185 0.038048 BFGS: 20 16:26:18 -72.028430 0.025462 BFGS: 21 16:26:18 -72.028558 0.018535 BFGS: 22 16:26:18 -72.028624 0.012964 BFGS: 23 16:26:18 -72.028678 0.014884 BFGS: 24 16:26:18 -72.028736 0.016022 BFGS: 25 16:26:18 -72.028796 0.015902 BFGS: 26 16:26:18 -72.028848 0.013490 BFGS: 27 16:26:19 -72.028884 0.010990 BFGS: 28 16:26:19 -72.028904 0.009742 BFGS: 29 16:26:19 -72.028919 0.010514 BFGS: 30 16:26:19 -72.028939 0.011130 BFGS: 31 16:26:19 -72.028977 0.014197 BFGS: 32 16:26:19 -72.029044 0.020044 BFGS: 33 16:26:19 -72.029128 0.019671 BFGS: 34 16:26:19 -72.029185 0.010884 BFGS: 35 16:26:19 -72.029200 0.002734 BFGS: 36 16:26:19 -72.029202 0.001081 BFGS: 37 16:26:19 -72.029202 0.001112 BFGS: 38 16:26:19 -72.029202 0.001093 BFGS: 39 16:26:19 -72.029202 0.001046 BFGS: 40 16:26:19 -72.029202 0.001022 BFGS: 41 16:26:19 -72.029202 0.001585 BFGS: 42 16:26:19 -72.029203 0.001764 BFGS: 43 16:26:19 -72.029203 0.001150 BFGS: 44 16:26:20 -72.029204 0.000315 BFGS: 45 16:26:20 -72.029204 0.000045 BFGS: 46 16:26:20 -72.029204 0.000015 BFGS: 47 16:26:20 -72.029204 0.000006 BFGS: 48 16:26:20 -72.029204 0.000001 BFGS: 49 16:26:20 -72.029204 0.000000 BFGS: 50 16:26:20 -72.029204 0.000000 BFGS: 51 16:26:20 -72.029204 0.000000 Minimization converged after 51 steps. Maximum force component: 4.056574790829965e-09 eV/Angstrom Maximum stress component: 6.813225892822878e-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 = [[9.44550252e-01 9.93644450e-35 8.70865508e-01] [5.54497478e-02 4.96822225e-35 1.29134492e-01] [4.44550252e-01 5.00000000e-01 8.70865508e-01] [5.55449748e-01 5.00000000e-01 1.29134492e-01] [4.41973559e-01 2.48411113e-35 6.54682511e-01] [5.58026441e-01 1.49046668e-34 3.45317489e-01] [9.41973559e-01 5.00000000e-01 6.54682511e-01] [5.80264409e-02 5.00000000e-01 3.45317489e-01] [7.87265698e-01 3.36907571e-34 5.45283232e-02] [2.12734302e-01 7.45233338e-35 9.45471677e-01] [2.87265698e-01 5.00000000e-01 5.45283232e-02] [7.12734302e-01 5.00000000e-01 9.45471677e-01] [2.74695164e-01 8.69438894e-35 5.82335330e-01] [7.25304836e-01 0.00000000e+00 4.17664670e-01] [7.74695164e-01 5.00000000e-01 5.82335330e-01] [2.25304836e-01 5.00000000e-01 4.17664670e-01]] cellpar = Cell([[13.819526688408608, -1.9724932870197396e-18, -0.06256566138465905], [-5.572892705967643e-19, 3.8764971584720307, 4.5049497626774845e-19], [0.7251728002433426, 6.359128384341751e-19, 6.253578744088383]]) forces = [[-1.07575171e-09 2.26986805e-28 6.26328994e-10] [ 1.07575171e-09 -2.26986805e-28 -6.26328994e-10] [-1.07575171e-09 2.26986805e-28 6.26328994e-10] [ 1.07575171e-09 -2.26986805e-28 -6.26328994e-10] [ 3.03308972e-09 -9.10691855e-28 -4.05657479e-09] [-3.03308972e-09 9.10691855e-28 4.05657479e-09] [ 3.03308972e-09 -9.10691855e-28 -4.05657479e-09] [-3.03308972e-09 9.10691855e-28 4.05657479e-09] [ 4.03004606e-11 7.06142720e-29 6.46020432e-10] [-4.03004606e-11 -7.06620535e-29 -6.46020432e-10] [ 4.03004606e-11 7.06620535e-29 6.46020432e-10] [-4.03004606e-11 -7.07098351e-29 -6.46020432e-10] [-1.89924719e-09 3.37314618e-28 5.69033480e-10] [ 1.89924719e-09 -3.37314618e-28 -5.69033480e-10] [-1.89924719e-09 3.37314618e-28 5.69033480e-10] [ 1.89924719e-09 -3.37314618e-28 -5.69033480e-10]] stress = [-2.60377335e-11 1.67339354e-12 6.81322589e-11 -3.67448259e-30 -2.60665011e-11 -3.78956761e-30] energy per atom = -4.501825222486828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0