element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 15:37:53 -53.237900 1.381900 BFGS: 1 15:37:53 -53.307817 1.273140 BFGS: 2 15:37:53 -53.453473 0.988917 BFGS: 3 15:37:53 -53.560032 0.705131 BFGS: 4 15:37:54 -53.632540 0.573617 BFGS: 5 15:37:54 -53.676392 0.443722 BFGS: 6 15:37:54 -53.698711 0.337850 BFGS: 7 15:37:54 -53.713994 0.402644 BFGS: 8 15:37:54 -53.741512 0.494712 BFGS: 9 15:37:54 -53.768772 0.528119 BFGS: 10 15:37:54 -53.795458 0.540861 BFGS: 11 15:37:54 -53.821554 0.552836 BFGS: 12 15:37:54 -53.846994 0.568007 BFGS: 13 15:37:54 -53.871809 0.582029 BFGS: 14 15:37:55 -53.896482 0.583829 BFGS: 15 15:37:55 -53.922383 0.553846 BFGS: 16 15:37:55 -53.951826 0.463800 BFGS: 17 15:37:55 -53.983883 0.448621 BFGS: 18 15:37:55 -54.003725 0.389960 BFGS: 19 15:37:55 -54.027023 0.266305 BFGS: 20 15:37:55 -54.043233 0.222569 BFGS: 21 15:37:55 -54.050036 0.149983 BFGS: 22 15:37:55 -54.053682 0.151986 BFGS: 23 15:37:55 -54.055584 0.129903 BFGS: 24 15:37:55 -54.057303 0.156415 BFGS: 25 15:37:56 -54.059903 0.193692 BFGS: 26 15:37:56 -54.064856 0.231696 BFGS: 27 15:37:56 -54.071640 0.237530 BFGS: 28 15:37:56 -54.078698 0.205089 BFGS: 29 15:37:56 -54.084513 0.144383 BFGS: 30 15:37:56 -54.088175 0.058278 BFGS: 31 15:37:56 -54.088777 0.013425 BFGS: 32 15:37:56 -54.088817 0.004179 BFGS: 33 15:37:56 -54.088824 0.000291 BFGS: 34 15:37:56 -54.088824 0.000043 BFGS: 35 15:37:57 -54.088824 0.000004 BFGS: 36 15:37:57 -54.088824 0.000001 BFGS: 37 15:37:57 -54.088824 0.000000 BFGS: 38 15:37:57 -54.088824 0.000000 BFGS: 39 15:37:57 -54.088824 0.000000 BFGS: 40 15:37:57 -54.088824 0.000000 Minimization converged after 40 steps. Maximum force component: 5.925169089746054e-09 eV/Angstrom Maximum stress component: 1.1224202905789807e-10 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 = [[3.00525240e-36 2.91674593e-01 0.00000000e+00] [2.81980955e-37 7.08325407e-01 0.00000000e+00] [1.68925056e-36 7.91674593e-01 5.00000000e-01] [2.40287596e-53 2.08325407e-01 5.00000000e-01] [5.00000000e-01 2.91674593e-01 5.00000000e-01] [5.00000000e-01 7.08325407e-01 5.00000000e-01] [5.00000000e-01 7.91674593e-01 0.00000000e+00] [5.00000000e-01 2.08325407e-01 0.00000000e+00] [2.13145460e-01 1.00000000e+00 2.46780336e-36] [7.86854540e-01 1.00000000e+00 0.00000000e+00] [2.13145460e-01 5.00000000e-01 5.00000000e-01] [7.86854540e-01 5.00000000e-01 5.00000000e-01] [7.13145460e-01 1.00000000e+00 5.00000000e-01] [2.86854540e-01 1.00000000e+00 5.00000000e-01] [7.13145460e-01 5.00000000e-01 0.00000000e+00] [2.86854540e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.447989429704623, 8.434840151744751e-55, 5.814805467761663e-39], [-2.698942300843459e-53, 8.901566493538517, 1.3045116749756534e-16], [3.7076679840820594e-37, 6.658409111483624e-17, 4.645253157825005]]) forces = [[-8.08340906e-63 2.66604452e-09 3.90704962e-26] [ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26] [-8.08340906e-63 2.66604452e-09 3.90704962e-26] [ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26] [-8.08340906e-63 2.66604452e-09 3.90704962e-26] [ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26] [-8.08340906e-63 2.66604452e-09 3.90704962e-26] [ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26] [ 5.92516909e-09 9.17363273e-64 6.32411389e-48] [-5.92516909e-09 -9.17363273e-64 -6.32411389e-48] [ 5.92516909e-09 9.17363273e-64 6.32411389e-48] [-5.92516909e-09 -9.17363273e-64 -6.32411389e-48] [ 5.92516909e-09 9.17363273e-64 6.32411389e-48] [-5.92516909e-09 -9.17363273e-64 -6.32411389e-48] [ 5.92516909e-09 9.17363273e-64 6.32411389e-48] [-5.92516909e-09 -9.17363273e-64 -6.32411389e-48]] stress = [-3.32601144e-12 5.15721752e-11 1.12242029e-10 -6.07529781e-26 6.77865194e-48 -7.54499478e-64] energy per atom = -3.3805514996077264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0