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_2014OptimizedSW2_Si__MO_475612090600_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 17:00:46 -46.438729 3.143691 BFGS: 1 17:00:46 -46.998054 2.682076 BFGS: 2 17:00:46 -47.558033 2.155583 BFGS: 3 17:00:46 -48.026420 1.615808 BFGS: 4 17:00:46 -48.379279 1.065736 BFGS: 5 17:00:46 -48.599940 0.750959 BFGS: 6 17:00:46 -48.688050 1.052528 BFGS: 7 17:00:46 -48.707389 1.058685 BFGS: 8 17:00:46 -48.754984 1.023225 BFGS: 9 17:00:47 -48.797362 0.972544 BFGS: 10 17:00:47 -48.836747 0.914721 BFGS: 11 17:00:47 -48.873904 0.851422 BFGS: 12 17:00:47 -48.908999 0.782657 BFGS: 13 17:00:47 -48.941916 0.707913 BFGS: 14 17:00:48 -48.972388 0.626465 BFGS: 15 17:00:48 -49.000053 0.537496 BFGS: 16 17:00:48 -49.024466 0.440142 BFGS: 17 17:00:48 -49.045099 0.333491 BFGS: 18 17:00:48 -49.061309 0.218610 BFGS: 19 17:00:48 -49.072259 0.154369 BFGS: 20 17:00:48 -49.076562 0.080779 BFGS: 21 17:00:48 -49.077290 0.070798 BFGS: 22 17:00:48 -49.078251 0.048586 BFGS: 23 17:00:48 -49.078400 0.041451 BFGS: 24 17:00:48 -49.078725 0.013566 BFGS: 25 17:00:48 -49.078774 0.005351 BFGS: 26 17:00:48 -49.078780 0.002665 BFGS: 27 17:00:48 -49.078781 0.002590 BFGS: 28 17:00:48 -49.078781 0.002434 BFGS: 29 17:00:48 -49.078782 0.002373 BFGS: 30 17:00:48 -49.078784 0.002219 BFGS: 31 17:00:48 -49.078786 0.001969 BFGS: 32 17:00:48 -49.078788 0.001179 BFGS: 33 17:00:48 -49.078789 0.000291 BFGS: 34 17:00:48 -49.078789 0.000030 BFGS: 35 17:00:49 -49.078789 0.000002 BFGS: 36 17:00:49 -49.078789 0.000000 BFGS: 37 17:00:49 -49.078789 0.000000 Minimization converged after 37 steps. Maximum force component: 2.0075363318331624e-09 eV/Angstrom Maximum stress component: 1.9791587123473822e-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 = [[0.00000000e+00 2.96474795e-01 6.53830227e-34] [0.00000000e+00 7.03525205e-01 7.19213250e-33] [0.00000000e+00 7.96474795e-01 5.00000000e-01] [0.00000000e+00 2.03525205e-01 5.00000000e-01] [5.00000000e-01 2.96474795e-01 5.00000000e-01] [5.00000000e-01 7.03525205e-01 5.00000000e-01] [5.00000000e-01 7.96474795e-01 0.00000000e+00] [5.00000000e-01 2.03525205e-01 0.00000000e+00] [2.10985195e-01 1.00000000e+00 5.27503090e-37] [7.89014805e-01 1.00000000e+00 0.00000000e+00] [2.10985195e-01 5.00000000e-01 5.00000000e-01] [7.89014805e-01 5.00000000e-01 5.00000000e-01] [7.10985195e-01 1.00000000e+00 5.00000000e-01] [2.89014805e-01 1.00000000e+00 5.00000000e-01] [7.10985195e-01 5.00000000e-01 0.00000000e+00] [2.89014805e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.50866914676415, -1.1121589791433556e-53, -7.04827762839604e-38], [5.696263845628373e-53, 9.465821125280218, 2.9694911838113676e-17], [3.888633753303697e-37, 1.6750446935703152e-17, 4.712978664334288]]) forces = [[-1.20807867e-62 -2.00753633e-09 -6.29777529e-27] [ 1.20807867e-62 2.00753633e-09 6.29777529e-27] [-1.20807867e-62 -2.00753633e-09 -6.29777529e-27] [ 1.20807867e-62 2.00753633e-09 6.29777529e-27] [-1.20807867e-62 -2.00753633e-09 -6.29777529e-27] [ 1.20807867e-62 2.00753633e-09 6.29777529e-27] [-1.20807867e-62 -2.00753633e-09 -6.29777529e-27] [ 1.20807867e-62 2.00753633e-09 6.29777529e-27] [ 1.72886235e-09 -3.49044341e-63 -2.21205912e-47] [-1.72886235e-09 3.49044341e-63 2.21205912e-47] [ 1.72886235e-09 -3.49044341e-63 -2.21205912e-47] [-1.72886235e-09 3.49044341e-63 2.21205912e-47] [ 1.72886235e-09 -3.49044341e-63 -2.21205912e-47] [-1.72886235e-09 3.49044341e-63 2.21205912e-47] [ 1.72886235e-09 -3.49044341e-63 -2.21205912e-47] [-1.72886235e-09 3.49044341e-63 2.21205912e-47]] stress = [-3.93061343e-11 -7.98959862e-11 1.97915871e-10 -3.55959817e-26 5.93455706e-35 5.54943668e-53] energy per atom = -3.0674242901513566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0