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 17:00:49 -53.237900 1.381900 BFGS: 1 17:00:49 -53.307817 1.273140 BFGS: 2 17:00:49 -53.453473 0.988917 BFGS: 3 17:00:49 -53.560032 0.705131 BFGS: 4 17:00:49 -53.632540 0.573617 BFGS: 5 17:00:49 -53.676392 0.443722 BFGS: 6 17:00:49 -53.698711 0.337850 BFGS: 7 17:00:49 -53.713994 0.402644 BFGS: 8 17:00:49 -53.741512 0.494712 BFGS: 9 17:00:49 -53.768772 0.528119 BFGS: 10 17:00:49 -53.795458 0.540861 BFGS: 11 17:00:49 -53.821554 0.552836 BFGS: 12 17:00:49 -53.846994 0.568007 BFGS: 13 17:00:49 -53.871809 0.582029 BFGS: 14 17:00:49 -53.896482 0.583829 BFGS: 15 17:00:49 -53.922383 0.553846 BFGS: 16 17:00:49 -53.951826 0.463800 BFGS: 17 17:00:49 -53.983883 0.448621 BFGS: 18 17:00:49 -54.003725 0.389960 BFGS: 19 17:00:49 -54.027023 0.266305 BFGS: 20 17:00:49 -54.043233 0.222569 BFGS: 21 17:00:49 -54.050036 0.149983 BFGS: 22 17:00:49 -54.053682 0.151986 BFGS: 23 17:00:49 -54.055584 0.129903 BFGS: 24 17:00:49 -54.057303 0.156415 BFGS: 25 17:00:49 -54.059903 0.193692 BFGS: 26 17:00:49 -54.064856 0.231696 BFGS: 27 17:00:49 -54.071640 0.237530 BFGS: 28 17:00:49 -54.078698 0.205089 BFGS: 29 17:00:49 -54.084513 0.144383 BFGS: 30 17:00:49 -54.088175 0.058278 BFGS: 31 17:00:49 -54.088777 0.013425 BFGS: 32 17:00:49 -54.088817 0.004179 BFGS: 33 17:00:49 -54.088824 0.000291 BFGS: 34 17:00:49 -54.088824 0.000043 BFGS: 35 17:00:49 -54.088824 0.000004 BFGS: 36 17:00:50 -54.088824 0.000001 BFGS: 37 17:00:50 -54.088824 0.000000 BFGS: 38 17:00:50 -54.088824 0.000000 BFGS: 39 17:00:50 -54.088824 0.000000 BFGS: 40 17:00:50 -54.088824 0.000000 Minimization converged after 40 steps. Maximum force component: 5.925169805319487e-09 eV/Angstrom Maximum stress component: 1.1224219643567572e-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 = [[1.08928586e-35 2.91674593e-01 0.00000000e+00] [1.05797361e-37 7.08325407e-01 8.29203438e-35] [1.17146298e-35 7.91674593e-01 5.00000000e-01] [2.28157317e-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 6.21902578e-35] [2.13145460e-01 1.00000000e+00 1.28275821e-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([[5.447989429704622, -5.883169271317922e-55, 8.75631329574228e-38], [4.7328876295664544e-54, 8.90156649353852, -2.3739912030677207e-18], [-5.117850692695053e-37, -1.2520154380322308e-18, 4.645253157825005]]) forces = [[ 1.41751208e-63 2.66604217e-09 -7.11016502e-28] [-1.41751208e-63 -2.66604217e-09 7.11016502e-28] [ 1.41751208e-63 2.66604217e-09 -7.11016502e-28] [-1.41751208e-63 -2.66604217e-09 7.11016502e-28] [ 1.41751208e-63 2.66604217e-09 -7.11016502e-28] [-1.41751208e-63 -2.66604217e-09 7.11016502e-28] [ 1.41751208e-63 2.66604217e-09 -7.11016502e-28] [-1.41751208e-63 -2.66604217e-09 7.11016502e-28] [ 5.92516981e-09 -7.71614087e-51 2.86285829e-32] [-5.92516981e-09 7.71614087e-51 -2.86285829e-32] [ 5.92516981e-09 -7.71614087e-51 2.86285829e-32] [-5.92516981e-09 7.71614087e-51 -2.86285829e-32] [ 5.92516981e-09 -6.39846633e-64 9.52326428e-47] [-5.92516981e-09 6.39846633e-64 -9.52326428e-47] [ 5.92516981e-09 -6.39846633e-64 9.52326428e-47] [-5.92516981e-09 6.39846633e-64 -9.52326428e-47]] stress = [-3.32575418e-012 5.15725463e-011 1.12242196e-010 6.61347685e-102 -9.34398543e-048 7.49729300e-065] energy per atom = -3.380551499607728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0