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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 16:29:40 -352.682943 0.567662 BFGS: 1 16:29:40 -352.891711 0.447816 BFGS: 2 16:29:40 -353.196914 0.398028 BFGS: 3 16:29:40 -353.297137 0.380714 BFGS: 4 16:29:40 -353.465863 0.346482 BFGS: 5 16:29:40 -353.541073 0.329005 BFGS: 6 16:29:40 -353.629298 0.307655 BFGS: 7 16:29:40 -353.722003 0.332425 BFGS: 8 16:29:40 -353.807590 0.236104 BFGS: 9 16:29:40 -353.839778 0.206308 BFGS: 10 16:29:40 -353.848071 0.202274 BFGS: 11 16:29:41 -353.853041 0.200071 BFGS: 12 16:29:41 -353.862534 0.192859 BFGS: 13 16:29:41 -353.880330 0.173951 BFGS: 14 16:29:41 -353.900273 0.159570 BFGS: 15 16:29:41 -353.920589 0.187880 BFGS: 16 16:29:41 -353.940708 0.196593 BFGS: 17 16:29:41 -353.959515 0.186618 BFGS: 18 16:29:42 -353.975762 0.159983 BFGS: 19 16:29:42 -353.988156 0.117437 BFGS: 20 16:29:42 -353.995274 0.056698 BFGS: 21 16:29:42 -353.996313 0.016282 BFGS: 22 16:29:42 -353.996393 0.006798 BFGS: 23 16:29:42 -353.996426 0.000540 BFGS: 24 16:29:42 -353.996426 0.000286 BFGS: 25 16:29:42 -353.996426 0.000110 BFGS: 26 16:29:42 -353.996426 0.000035 BFGS: 27 16:29:42 -353.996426 0.000016 BFGS: 28 16:29:42 -353.996426 0.000005 BFGS: 29 16:29:42 -353.996426 0.000001 BFGS: 30 16:29:42 -353.996426 0.000000 BFGS: 31 16:29:42 -353.996426 0.000000 BFGS: 32 16:29:42 -353.996426 0.000000 BFGS: 33 16:29:42 -353.996426 0.000000 Minimization converged after 33 steps. Maximum force component: 4.7741766814406896e-09 eV/Angstrom Maximum stress component: 7.268488240521106e-11 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 = [[2.31068046e-33 2.31111593e-33 2.31111593e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.06694778e-01 1.06694778e-01 1.06694778e-01] [8.93305222e-01 8.93305222e-01 1.06694778e-01] [8.93305222e-01 1.06694778e-01 8.93305222e-01] [1.06694778e-01 8.93305222e-01 8.93305222e-01] [6.06694778e-01 6.06694778e-01 6.06694778e-01] [3.93305222e-01 3.93305222e-01 6.06694778e-01] [3.93305222e-01 6.06694778e-01 3.93305222e-01] [6.06694778e-01 3.93305222e-01 3.93305222e-01] [6.75775206e-02 6.75775206e-02 2.87354902e-01] [9.32422479e-01 9.32422479e-01 2.87354902e-01] [9.32422479e-01 6.75775206e-02 7.12645098e-01] [6.75775206e-02 9.32422479e-01 7.12645098e-01] [2.87354902e-01 6.75775206e-02 6.75775206e-02] [2.87354902e-01 9.32422479e-01 9.32422479e-01] [7.12645098e-01 9.32422479e-01 6.75775206e-02] [7.12645098e-01 6.75775206e-02 9.32422479e-01] [6.75775206e-02 2.87354902e-01 6.75775206e-02] [9.32422479e-01 2.87354902e-01 9.32422479e-01] [6.75775206e-02 7.12645098e-01 9.32422479e-01] [9.32422479e-01 7.12645098e-01 6.75775206e-02] [5.67577521e-01 5.67577521e-01 7.87354902e-01] [4.32422479e-01 4.32422479e-01 7.87354902e-01] [4.32422479e-01 5.67577521e-01 2.12645098e-01] [5.67577521e-01 4.32422479e-01 2.12645098e-01] [7.87354902e-01 5.67577521e-01 5.67577521e-01] [7.87354902e-01 4.32422479e-01 4.32422479e-01] [2.12645098e-01 4.32422479e-01 5.67577521e-01] [2.12645098e-01 5.67577521e-01 4.32422479e-01] [5.67577521e-01 7.87354902e-01 5.67577521e-01] [4.32422479e-01 7.87354902e-01 4.32422479e-01] [5.67577521e-01 2.12645098e-01 4.32422479e-01] [4.32422479e-01 2.12645098e-01 5.67577521e-01] [5.17096905e-01 8.66855957e-01 7.34029908e-01] [4.82903095e-01 1.33144043e-01 7.34029908e-01] [4.82903095e-01 8.66855957e-01 2.65970092e-01] [5.17096905e-01 1.33144043e-01 2.65970092e-01] [7.34029908e-01 5.17096905e-01 8.66855957e-01] [7.34029908e-01 4.82903095e-01 1.33144043e-01] [2.65970092e-01 4.82903095e-01 8.66855957e-01] [2.65970092e-01 5.17096905e-01 1.33144043e-01] [8.66855957e-01 7.34029908e-01 5.17096905e-01] [1.33144043e-01 7.34029908e-01 4.82903095e-01] [8.66855957e-01 2.65970092e-01 4.82903095e-01] [1.33144043e-01 2.65970092e-01 5.17096905e-01] [8.66855957e-01 5.17096905e-01 7.34029908e-01] [1.33144043e-01 4.82903095e-01 7.34029908e-01] [8.66855957e-01 4.82903095e-01 2.65970092e-01] [1.33144043e-01 5.17096905e-01 2.65970092e-01] [5.17096905e-01 7.34029908e-01 8.66855957e-01] [4.82903095e-01 7.34029908e-01 1.33144043e-01] [4.82903095e-01 2.65970092e-01 8.66855957e-01] [5.17096905e-01 2.65970092e-01 1.33144043e-01] [7.34029908e-01 8.66855957e-01 5.17096905e-01] [7.34029908e-01 1.33144043e-01 4.82903095e-01] [2.65970092e-01 8.66855957e-01 4.82903095e-01] [2.65970092e-01 1.33144043e-01 5.17096905e-01] [1.70969054e-02 3.66855957e-01 2.34029908e-01] [9.82903095e-01 6.33144043e-01 2.34029908e-01] [9.82903095e-01 3.66855957e-01 7.65970092e-01] [1.70969054e-02 6.33144043e-01 7.65970092e-01] [2.34029908e-01 1.70969054e-02 3.66855957e-01] [2.34029908e-01 9.82903095e-01 6.33144043e-01] [7.65970092e-01 9.82903095e-01 3.66855957e-01] [7.65970092e-01 1.70969054e-02 6.33144043e-01] [3.66855957e-01 2.34029908e-01 1.70969054e-02] [6.33144043e-01 2.34029908e-01 9.82903095e-01] [3.66855957e-01 7.65970092e-01 9.82903095e-01] [6.33144043e-01 7.65970092e-01 1.70969054e-02] [3.66855957e-01 1.70969054e-02 2.34029908e-01] [6.33144043e-01 9.82903095e-01 2.34029908e-01] [3.66855957e-01 9.82903095e-01 7.65970092e-01] [6.33144043e-01 1.70969054e-02 7.65970092e-01] [1.70969054e-02 2.34029908e-01 3.66855957e-01] [9.82903095e-01 2.34029908e-01 6.33144043e-01] [9.82903095e-01 7.65970092e-01 3.66855957e-01] [1.70969054e-02 7.65970092e-01 6.33144043e-01] [2.34029908e-01 3.66855957e-01 1.70969054e-02] [2.34029908e-01 6.33144043e-01 9.82903095e-01] [7.65970092e-01 3.66855957e-01 9.82903095e-01] [7.65970092e-01 6.33144043e-01 1.70969054e-02]] cellpar = Cell([[12.588585333300237, 8.199969311717233e-32, -7.190155679400829e-33], [-2.2803786709023366e-32, 12.588585333300237, 1.0286550328794583e-17], [1.2625411426116862e-32, 1.0286550328794785e-17, 12.588585333300237]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.58610490e-32 -2.58610490e-32 -2.58610490e-32] [-4.56157246e-09 -4.56157246e-09 -4.56157246e-09] [ 4.56157246e-09 4.56157246e-09 -4.56157246e-09] [ 4.56157246e-09 -4.56157246e-09 4.56157246e-09] [-4.56157246e-09 4.56157246e-09 4.56157246e-09] [-4.56157246e-09 -4.56157246e-09 -4.56157246e-09] [ 4.56157246e-09 4.56157246e-09 -4.56157246e-09] [ 4.56157246e-09 -4.56157246e-09 4.56157246e-09] [-4.56157246e-09 4.56157246e-09 4.56157246e-09] [ 4.77417668e-09 4.77417668e-09 1.32208042e-09] [-4.77417668e-09 -4.77417668e-09 1.32208042e-09] [-4.77417668e-09 4.77417668e-09 -1.32208042e-09] [ 4.77417668e-09 -4.77417668e-09 -1.32208042e-09] [ 1.32208042e-09 4.77417668e-09 4.77417668e-09] [ 1.32208042e-09 -4.77417668e-09 -4.77417668e-09] [-1.32208042e-09 -4.77417668e-09 4.77417668e-09] [-1.32208042e-09 4.77417668e-09 -4.77417668e-09] [ 4.77417668e-09 1.32208042e-09 4.77417668e-09] [-4.77417668e-09 1.32208042e-09 -4.77417668e-09] [ 4.77417668e-09 -1.32208042e-09 -4.77417668e-09] [-4.77417668e-09 -1.32208042e-09 4.77417668e-09] [ 4.77417668e-09 4.77417668e-09 1.32208042e-09] [-4.77417668e-09 -4.77417668e-09 1.32208042e-09] [-4.77417668e-09 4.77417668e-09 -1.32208042e-09] [ 4.77417668e-09 -4.77417668e-09 -1.32208042e-09] [ 1.32208042e-09 4.77417668e-09 4.77417668e-09] [ 1.32208042e-09 -4.77417668e-09 -4.77417668e-09] [-1.32208042e-09 -4.77417668e-09 4.77417668e-09] [-1.32208042e-09 4.77417668e-09 -4.77417668e-09] [ 4.77417668e-09 1.32208042e-09 4.77417668e-09] [-4.77417668e-09 1.32208042e-09 -4.77417668e-09] [ 4.77417668e-09 -1.32208042e-09 -4.77417668e-09] [-4.77417668e-09 -1.32208042e-09 4.77417668e-09] [ 6.06087393e-10 2.05064753e-09 -3.53862512e-09] [-6.06087393e-10 -2.05064753e-09 -3.53862512e-09] [-6.06087393e-10 2.05064753e-09 3.53862512e-09] [ 6.06087393e-10 -2.05064753e-09 3.53862512e-09] [-3.53862512e-09 6.06087393e-10 2.05064753e-09] [-3.53862512e-09 -6.06087393e-10 -2.05064753e-09] [ 3.53862512e-09 -6.06087393e-10 2.05064753e-09] [ 3.53862512e-09 6.06087393e-10 -2.05064753e-09] [ 2.05064753e-09 -3.53862512e-09 6.06087393e-10] [-2.05064753e-09 -3.53862512e-09 -6.06087393e-10] [ 2.05064753e-09 3.53862512e-09 -6.06087393e-10] [-2.05064753e-09 3.53862512e-09 6.06087393e-10] [ 2.05064753e-09 6.06087393e-10 -3.53862512e-09] [-2.05064753e-09 -6.06087393e-10 -3.53862512e-09] [ 2.05064753e-09 -6.06087393e-10 3.53862512e-09] [-2.05064753e-09 6.06087393e-10 3.53862512e-09] [ 6.06087393e-10 -3.53862512e-09 2.05064753e-09] [-6.06087393e-10 -3.53862512e-09 -2.05064753e-09] [-6.06087393e-10 3.53862512e-09 2.05064753e-09] [ 6.06087393e-10 3.53862512e-09 -2.05064753e-09] [-3.53862512e-09 2.05064753e-09 6.06087393e-10] [-3.53862512e-09 -2.05064753e-09 -6.06087393e-10] [ 3.53862512e-09 2.05064753e-09 -6.06087393e-10] [ 3.53862512e-09 -2.05064753e-09 6.06087393e-10] [ 6.06087393e-10 2.05064753e-09 -3.53862512e-09] [-6.06087393e-10 -2.05064753e-09 -3.53862512e-09] [-6.06087393e-10 2.05064753e-09 3.53862512e-09] [ 6.06087393e-10 -2.05064753e-09 3.53862512e-09] [-3.53862512e-09 6.06087393e-10 2.05064753e-09] [-3.53862512e-09 -6.06087393e-10 -2.05064753e-09] [ 3.53862512e-09 -6.06087393e-10 2.05064753e-09] [ 3.53862512e-09 6.06087393e-10 -2.05064753e-09] [ 2.05064753e-09 -3.53862512e-09 6.06087393e-10] [-2.05064753e-09 -3.53862512e-09 -6.06087393e-10] [ 2.05064753e-09 3.53862512e-09 -6.06087393e-10] [-2.05064753e-09 3.53862512e-09 6.06087393e-10] [ 2.05064753e-09 6.06087393e-10 -3.53862512e-09] [-2.05064753e-09 -6.06087393e-10 -3.53862512e-09] [ 2.05064753e-09 -6.06087393e-10 3.53862512e-09] [-2.05064753e-09 6.06087393e-10 3.53862512e-09] [ 6.06087393e-10 -3.53862512e-09 2.05064753e-09] [-6.06087393e-10 -3.53862512e-09 -2.05064753e-09] [-6.06087393e-10 3.53862512e-09 2.05064753e-09] [ 6.06087393e-10 3.53862512e-09 -2.05064753e-09] [-3.53862512e-09 2.05064753e-09 6.06087393e-10] [-3.53862512e-09 -2.05064753e-09 -6.06087393e-10] [ 3.53862512e-09 2.05064753e-09 -6.06087393e-10] [ 3.53862512e-09 -2.05064753e-09 6.06087393e-10]] stress = [-7.26848824e-11 -7.26848824e-11 -7.26848824e-11 4.12828895e-28 1.03706348e-34 -1.80200097e-51] energy per atom = -4.317029588104488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0