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 16:52:04 -53.237900 1.3819 BFGS: 1 16:52:04 -53.307817 1.2731 BFGS: 2 16:52:04 -53.453473 0.9889 BFGS: 3 16:52:04 -53.560032 0.7051 BFGS: 4 16:52:04 -53.632540 0.5736 BFGS: 5 16:52:04 -53.676392 0.4437 BFGS: 6 16:52:04 -53.698711 0.3379 BFGS: 7 16:52:04 -53.713994 0.4026 BFGS: 8 16:52:04 -53.741512 0.4947 BFGS: 9 16:52:04 -53.768772 0.5281 BFGS: 10 16:52:04 -53.795458 0.5409 BFGS: 11 16:52:04 -53.821554 0.5528 BFGS: 12 16:52:04 -53.846994 0.5680 BFGS: 13 16:52:04 -53.871809 0.5820 BFGS: 14 16:52:04 -53.896482 0.5838 BFGS: 15 16:52:04 -53.922383 0.5538 BFGS: 16 16:52:04 -53.951826 0.4638 BFGS: 17 16:52:04 -53.983883 0.4486 BFGS: 18 16:52:04 -54.003725 0.3900 BFGS: 19 16:52:04 -54.027023 0.2663 BFGS: 20 16:52:04 -54.043233 0.2226 BFGS: 21 16:52:04 -54.050036 0.1500 BFGS: 22 16:52:04 -54.053682 0.1520 BFGS: 23 16:52:04 -54.055584 0.1299 BFGS: 24 16:52:04 -54.057303 0.1564 BFGS: 25 16:52:04 -54.059903 0.1937 BFGS: 26 16:52:04 -54.064856 0.2317 BFGS: 27 16:52:04 -54.071640 0.2375 BFGS: 28 16:52:04 -54.078698 0.2051 BFGS: 29 16:52:04 -54.084513 0.1444 BFGS: 30 16:52:04 -54.088175 0.0583 BFGS: 31 16:52:04 -54.088777 0.0134 BFGS: 32 16:52:04 -54.088817 0.0042 BFGS: 33 16:52:04 -54.088824 0.0003 BFGS: 34 16:52:04 -54.088824 0.0000 BFGS: 35 16:52:04 -54.088824 0.0000 BFGS: 36 16:52:04 -54.088824 0.0000 BFGS: 37 16:52:04 -54.088824 0.0000 BFGS: 38 16:52:04 -54.088824 0.0000 BFGS: 39 16:52:05 -54.088824 0.0000 BFGS: 40 16:52:05 -54.088824 0.0000 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