element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 17:21:19 -363.262209 0.652866 BFGS: 1 17:21:20 -363.477538 0.431990 BFGS: 2 17:21:20 -363.609138 0.416376 BFGS: 3 17:21:21 -363.686353 0.402764 BFGS: 4 17:21:22 -363.725945 0.394417 BFGS: 5 17:21:22 -363.769760 0.381845 BFGS: 6 17:21:23 -363.791625 0.372659 BFGS: 7 17:21:24 -363.817908 0.358514 BFGS: 8 17:21:25 -363.858537 0.411438 BFGS: 9 17:21:26 -363.899835 0.463478 BFGS: 10 17:21:27 -363.942104 0.469285 BFGS: 11 17:21:29 -363.983815 0.446539 BFGS: 12 17:21:30 -364.023301 0.404820 BFGS: 13 17:21:31 -364.059109 0.350183 BFGS: 14 17:21:34 -364.090142 0.286748 BFGS: 15 17:21:36 -364.115709 0.217414 BFGS: 16 17:21:39 -364.135538 0.144271 BFGS: 17 17:21:42 -364.149817 0.099894 BFGS: 18 17:21:46 -364.159424 0.075253 BFGS: 19 17:21:48 -364.166579 0.078387 BFGS: 20 17:21:50 -364.174766 0.129039 BFGS: 21 17:21:52 -364.190305 0.177473 BFGS: 22 17:21:53 -364.210977 0.194948 BFGS: 23 17:21:55 -364.230885 0.140623 BFGS: 24 17:21:56 -364.235680 0.065528 BFGS: 25 17:21:57 -364.236918 0.008113 BFGS: 26 17:21:59 -364.236968 0.001907 BFGS: 27 17:21:59 -364.236976 0.000624 BFGS: 28 17:22:00 -364.236978 0.000148 BFGS: 29 17:22:01 -364.236978 0.000038 BFGS: 30 17:22:03 -364.236978 0.000008 BFGS: 31 17:22:05 -364.236978 0.000002 BFGS: 32 17:22:06 -364.236978 0.000000 BFGS: 33 17:22:06 -364.236978 0.000000 BFGS: 34 17:22:08 -364.236978 0.000000 BFGS: 35 17:22:11 -364.236978 0.000000 BFGS: 36 17:22:13 -364.236978 0.000000 Minimization converged after 36 steps. Maximum force component: 3.0237323605612305e-09 eV/Angstrom Maximum stress component: 3.605159931727093e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.79911811e-33 1.79753461e-33 1.79753461e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07989126e-01 1.07989126e-01 1.07989126e-01] [8.92010874e-01 8.92010874e-01 1.07989126e-01] [8.92010874e-01 1.07989126e-01 8.92010874e-01] [1.07989126e-01 8.92010874e-01 8.92010874e-01] [6.07989126e-01 6.07989126e-01 6.07989126e-01] [3.92010874e-01 3.92010874e-01 6.07989126e-01] [3.92010874e-01 6.07989126e-01 3.92010874e-01] [6.07989126e-01 3.92010874e-01 3.92010874e-01] [6.75210055e-02 6.75210055e-02 2.88480179e-01] [9.32478995e-01 9.32478995e-01 2.88480179e-01] [9.32478995e-01 6.75210055e-02 7.11519821e-01] [6.75210055e-02 9.32478995e-01 7.11519821e-01] [2.88480179e-01 6.75210055e-02 6.75210055e-02] [2.88480179e-01 9.32478995e-01 9.32478995e-01] [7.11519821e-01 9.32478995e-01 6.75210055e-02] [7.11519821e-01 6.75210055e-02 9.32478995e-01] [6.75210055e-02 2.88480179e-01 6.75210055e-02] [9.32478995e-01 2.88480179e-01 9.32478995e-01] [6.75210055e-02 7.11519821e-01 9.32478995e-01] [9.32478995e-01 7.11519821e-01 6.75210055e-02] [5.67521005e-01 5.67521005e-01 7.88480179e-01] [4.32478995e-01 4.32478995e-01 7.88480179e-01] [4.32478995e-01 5.67521005e-01 2.11519821e-01] [5.67521005e-01 4.32478995e-01 2.11519821e-01] [7.88480179e-01 5.67521005e-01 5.67521005e-01] [7.88480179e-01 4.32478995e-01 4.32478995e-01] [2.11519821e-01 4.32478995e-01 5.67521005e-01] [2.11519821e-01 5.67521005e-01 4.32478995e-01] [5.67521005e-01 7.88480179e-01 5.67521005e-01] [4.32478995e-01 7.88480179e-01 4.32478995e-01] [5.67521005e-01 2.11519821e-01 4.32478995e-01] [4.32478995e-01 2.11519821e-01 5.67521005e-01] [5.22264428e-01 8.67756146e-01 7.34830086e-01] [4.77735572e-01 1.32243854e-01 7.34830086e-01] [4.77735572e-01 8.67756146e-01 2.65169914e-01] [5.22264428e-01 1.32243854e-01 2.65169914e-01] [7.34830086e-01 5.22264428e-01 8.67756146e-01] [7.34830086e-01 4.77735572e-01 1.32243854e-01] [2.65169914e-01 4.77735572e-01 8.67756146e-01] [2.65169914e-01 5.22264428e-01 1.32243854e-01] [8.67756146e-01 7.34830086e-01 5.22264428e-01] [1.32243854e-01 7.34830086e-01 4.77735572e-01] [8.67756146e-01 2.65169914e-01 4.77735572e-01] [1.32243854e-01 2.65169914e-01 5.22264428e-01] [8.67756146e-01 5.22264428e-01 7.34830086e-01] [1.32243854e-01 4.77735572e-01 7.34830086e-01] [8.67756146e-01 4.77735572e-01 2.65169914e-01] [1.32243854e-01 5.22264428e-01 2.65169914e-01] [5.22264428e-01 7.34830086e-01 8.67756146e-01] [4.77735572e-01 7.34830086e-01 1.32243854e-01] [4.77735572e-01 2.65169914e-01 8.67756146e-01] [5.22264428e-01 2.65169914e-01 1.32243854e-01] [7.34830086e-01 8.67756146e-01 5.22264428e-01] [7.34830086e-01 1.32243854e-01 4.77735572e-01] [2.65169914e-01 8.67756146e-01 4.77735572e-01] [2.65169914e-01 1.32243854e-01 5.22264428e-01] [2.22644275e-02 3.67756146e-01 2.34830086e-01] [9.77735572e-01 6.32243854e-01 2.34830086e-01] [9.77735572e-01 3.67756146e-01 7.65169914e-01] [2.22644275e-02 6.32243854e-01 7.65169914e-01] [2.34830086e-01 2.22644275e-02 3.67756146e-01] [2.34830086e-01 9.77735572e-01 6.32243854e-01] [7.65169914e-01 9.77735572e-01 3.67756146e-01] [7.65169914e-01 2.22644275e-02 6.32243854e-01] [3.67756146e-01 2.34830086e-01 2.22644275e-02] [6.32243854e-01 2.34830086e-01 9.77735572e-01] [3.67756146e-01 7.65169914e-01 9.77735572e-01] [6.32243854e-01 7.65169914e-01 2.22644275e-02] [3.67756146e-01 2.22644275e-02 2.34830086e-01] [6.32243854e-01 9.77735572e-01 2.34830086e-01] [3.67756146e-01 9.77735572e-01 7.65169914e-01] [6.32243854e-01 2.22644275e-02 7.65169914e-01] [2.22644275e-02 2.34830086e-01 3.67756146e-01] [9.77735572e-01 2.34830086e-01 6.32243854e-01] [9.77735572e-01 7.65169914e-01 3.67756146e-01] [2.22644275e-02 7.65169914e-01 6.32243854e-01] [2.34830086e-01 3.67756146e-01 2.22644275e-02] [2.34830086e-01 6.32243854e-01 9.77735572e-01] [7.65169914e-01 3.67756146e-01 9.77735572e-01] [7.65169914e-01 6.32243854e-01 2.22644275e-02]] cellpar = Cell([[12.61702775050283, 1.6552540503360955e-32, -4.5786516664046055e-33], [-2.9258412316507183e-32, 12.61702775050283, -8.808893706569157e-19], [-3.4128663094614533e-34, -8.80889370656734e-19, 12.61702775050283]]) forces = [[-1.26200475e-65 -3.25733994e-50 4.66550622e-31] [-1.12178200e-65 -2.89541328e-50 4.14711664e-31] [ 3.02373236e-09 3.02373236e-09 3.02373236e-09] [-3.02373236e-09 -3.02373236e-09 3.02373236e-09] [-3.02373236e-09 3.02373236e-09 -3.02373236e-09] [ 3.02373236e-09 -3.02373236e-09 -3.02373236e-09] [ 3.02373236e-09 3.02373236e-09 3.02373236e-09] [-3.02373236e-09 -3.02373236e-09 3.02373236e-09] [-3.02373236e-09 3.02373236e-09 -3.02373236e-09] [ 3.02373236e-09 -3.02373236e-09 -3.02373236e-09] [ 2.92528783e-09 2.92528783e-09 -1.41707842e-09] [-2.92528783e-09 -2.92528783e-09 -1.41707842e-09] [-2.92528783e-09 2.92528783e-09 1.41707842e-09] [ 2.92528783e-09 -2.92528783e-09 1.41707842e-09] [-1.41707842e-09 2.92528783e-09 2.92528783e-09] [-1.41707842e-09 -2.92528783e-09 -2.92528783e-09] [ 1.41707842e-09 -2.92528783e-09 2.92528783e-09] [ 1.41707842e-09 2.92528783e-09 -2.92528783e-09] [ 2.92528783e-09 -1.41707842e-09 2.92528783e-09] [-2.92528783e-09 -1.41707842e-09 -2.92528783e-09] [ 2.92528783e-09 1.41707842e-09 -2.92528783e-09] [-2.92528783e-09 1.41707842e-09 2.92528783e-09] [ 2.92528783e-09 2.92528783e-09 -1.41707842e-09] [-2.92528783e-09 -2.92528783e-09 -1.41707842e-09] [-2.92528783e-09 2.92528783e-09 1.41707842e-09] [ 2.92528783e-09 -2.92528783e-09 1.41707842e-09] [-1.41707842e-09 2.92528783e-09 2.92528783e-09] [-1.41707842e-09 -2.92528783e-09 -2.92528783e-09] [ 1.41707842e-09 -2.92528783e-09 2.92528783e-09] [ 1.41707842e-09 2.92528783e-09 -2.92528783e-09] [ 2.92528783e-09 -1.41707842e-09 2.92528783e-09] [-2.92528783e-09 -1.41707842e-09 -2.92528783e-09] [ 2.92528783e-09 1.41707842e-09 -2.92528783e-09] [-2.92528783e-09 1.41707842e-09 2.92528783e-09] [ 1.54750083e-10 -2.08911729e-09 8.63588408e-10] [-1.54750083e-10 2.08911729e-09 8.63588408e-10] [-1.54750083e-10 -2.08911729e-09 -8.63588408e-10] [ 1.54750083e-10 2.08911729e-09 -8.63588408e-10] [ 8.63588408e-10 1.54750083e-10 -2.08911729e-09] [ 8.63588408e-10 -1.54750083e-10 2.08911729e-09] [-8.63588408e-10 -1.54750083e-10 -2.08911729e-09] [-8.63588408e-10 1.54750083e-10 2.08911729e-09] [-2.08911729e-09 8.63588408e-10 1.54750083e-10] [ 2.08911729e-09 8.63588408e-10 -1.54750083e-10] [-2.08911729e-09 -8.63588408e-10 -1.54750083e-10] [ 2.08911729e-09 -8.63588408e-10 1.54750083e-10] [-2.08911729e-09 1.54750083e-10 8.63588408e-10] [ 2.08911729e-09 -1.54750083e-10 8.63588408e-10] [-2.08911729e-09 -1.54750083e-10 -8.63588408e-10] [ 2.08911729e-09 1.54750083e-10 -8.63588408e-10] [ 1.54750083e-10 8.63588408e-10 -2.08911729e-09] [-1.54750083e-10 8.63588408e-10 2.08911729e-09] [-1.54750083e-10 -8.63588408e-10 -2.08911729e-09] [ 1.54750083e-10 -8.63588408e-10 2.08911729e-09] [ 8.63588408e-10 -2.08911729e-09 1.54750083e-10] [ 8.63588408e-10 2.08911729e-09 -1.54750083e-10] [-8.63588408e-10 -2.08911729e-09 -1.54750083e-10] [-8.63588408e-10 2.08911729e-09 1.54750083e-10] [ 1.54750083e-10 -2.08911729e-09 8.63588408e-10] [-1.54750083e-10 2.08911729e-09 8.63588408e-10] [-1.54750083e-10 -2.08911729e-09 -8.63588408e-10] [ 1.54750083e-10 2.08911729e-09 -8.63588408e-10] [ 8.63588408e-10 1.54750083e-10 -2.08911729e-09] [ 8.63588408e-10 -1.54750083e-10 2.08911729e-09] [-8.63588408e-10 -1.54750083e-10 -2.08911729e-09] [-8.63588408e-10 1.54750083e-10 2.08911729e-09] [-2.08911729e-09 8.63588408e-10 1.54750083e-10] [ 2.08911729e-09 8.63588408e-10 -1.54750083e-10] [-2.08911729e-09 -8.63588408e-10 -1.54750083e-10] [ 2.08911729e-09 -8.63588408e-10 1.54750083e-10] [-2.08911729e-09 1.54750083e-10 8.63588408e-10] [ 2.08911729e-09 -1.54750083e-10 8.63588408e-10] [-2.08911729e-09 -1.54750083e-10 -8.63588408e-10] [ 2.08911729e-09 1.54750083e-10 -8.63588408e-10] [ 1.54750083e-10 8.63588408e-10 -2.08911729e-09] [-1.54750083e-10 8.63588408e-10 2.08911729e-09] [-1.54750083e-10 -8.63588408e-10 -2.08911729e-09] [ 1.54750083e-10 -8.63588408e-10 2.08911729e-09] [ 8.63588408e-10 -2.08911729e-09 1.54750083e-10] [ 8.63588408e-10 2.08911729e-09 -1.54750083e-10] [-8.63588408e-10 -2.08911729e-09 -1.54750083e-10] [-8.63588408e-10 2.08911729e-09 1.54750083e-10]] stress = [ 3.60515993e-12 3.60515993e-12 3.60515993e-12 -2.48249533e-28 4.66957738e-61 1.44300301e-60] energy per atom = -4.441914365481945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0