element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:03 -414.739117 2.1244 BFGS: 1 16:48:03 -414.997868 3.4807 BFGS: 2 16:48:03 -415.874411 0.7617 BFGS: 3 16:48:03 -415.941380 0.5624 BFGS: 4 16:48:03 -416.012528 0.2414 BFGS: 5 16:48:03 -416.038679 0.2720 BFGS: 6 16:48:03 -416.055248 0.2776 BFGS: 7 16:48:03 -416.061920 0.1633 BFGS: 8 16:48:03 -416.066944 0.1667 BFGS: 9 16:48:03 -416.070323 0.1577 BFGS: 10 16:48:03 -416.073760 0.1517 BFGS: 11 16:48:03 -416.076524 0.1534 BFGS: 12 16:48:03 -416.079700 0.1529 BFGS: 13 16:48:03 -416.085471 0.1468 BFGS: 14 16:48:03 -416.093315 0.1447 BFGS: 15 16:48:03 -416.101954 0.1547 BFGS: 16 16:48:03 -416.110217 0.1360 BFGS: 17 16:48:03 -416.115840 0.0630 BFGS: 18 16:48:03 -416.117152 0.0634 BFGS: 19 16:48:04 -416.118822 0.0591 BFGS: 20 16:48:04 -416.121107 0.0725 BFGS: 21 16:48:04 -416.125141 0.0834 BFGS: 22 16:48:04 -416.128809 0.0567 BFGS: 23 16:48:04 -416.130693 0.0312 BFGS: 24 16:48:04 -416.131537 0.0319 BFGS: 25 16:48:04 -416.132279 0.0336 BFGS: 26 16:48:04 -416.133266 0.0371 BFGS: 27 16:48:04 -416.134158 0.0412 BFGS: 28 16:48:04 -416.134593 0.0431 BFGS: 29 16:48:04 -416.134723 0.0428 BFGS: 30 16:48:04 -416.134803 0.0420 BFGS: 31 16:48:04 -416.134960 0.0404 BFGS: 32 16:48:04 -416.135237 0.0381 BFGS: 33 16:48:04 -416.135617 0.0356 BFGS: 34 16:48:04 -416.135950 0.0344 BFGS: 35 16:48:04 -416.136185 0.0344 BFGS: 36 16:48:04 -416.136440 0.0345 BFGS: 37 16:48:04 -416.136937 0.0337 BFGS: 38 16:48:04 -416.137912 0.0486 BFGS: 39 16:48:04 -416.139094 0.0514 BFGS: 40 16:48:05 -416.140198 0.0392 BFGS: 41 16:48:05 -416.140925 0.0118 BFGS: 42 16:48:05 -416.140990 0.0054 BFGS: 43 16:48:05 -416.141004 0.0036 BFGS: 44 16:48:05 -416.141009 0.0041 BFGS: 45 16:48:05 -416.141027 0.0044 BFGS: 46 16:48:05 -416.141043 0.0033 BFGS: 47 16:48:05 -416.141053 0.0011 BFGS: 48 16:48:05 -416.141055 0.0012 BFGS: 49 16:48:05 -416.141055 0.0013 BFGS: 50 16:48:05 -416.141055 0.0013 BFGS: 51 16:48:05 -416.141055 0.0013 BFGS: 52 16:48:05 -416.141055 0.0013 BFGS: 53 16:48:05 -416.141057 0.0012 BFGS: 54 16:48:05 -416.141059 0.0012 BFGS: 55 16:48:05 -416.141062 0.0012 BFGS: 56 16:48:05 -416.141064 0.0006 BFGS: 57 16:48:06 -416.141064 0.0001 BFGS: 58 16:48:06 -416.141064 0.0000 BFGS: 59 16:48:06 -416.141064 0.0000 BFGS: 60 16:48:06 -416.141064 0.0000 BFGS: 61 16:48:06 -416.141064 0.0000 BFGS: 62 16:48:06 -416.141064 0.0000 Minimization converged after 62 steps. Maximum force component: 6.705643471049963e-09 eV/Angstrom Maximum stress component: 3.234752359355672e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.53789230e-35 1.44658605e-01 2.50000000e-01] [2.49515472e-35 8.55341395e-01 7.50000000e-01] [5.00000000e-01 6.44658605e-01 2.50000000e-01] [5.00000000e-01 3.55341395e-01 7.50000000e-01] [3.95977428e-01 1.38122874e-16 0.00000000e+00] [6.04022572e-01 1.38122874e-16 5.00000000e-01] [8.95977428e-01 5.00000000e-01 0.00000000e+00] [1.04022572e-01 5.00000000e-01 5.00000000e-01] [6.04022572e-01 1.38122874e-16 1.13876015e-36] [3.95977428e-01 1.38122874e-16 5.00000000e-01] [1.04022572e-01 5.00000000e-01 5.17217514e-37] [8.95977428e-01 5.00000000e-01 5.00000000e-01] [5.39992717e-38 7.53252480e-01 5.58073316e-01] [1.22104404e-36 2.46747520e-01 5.80733155e-02] [4.66110523e-37 7.53252480e-01 9.41926684e-01] [0.00000000e+00 2.46747520e-01 4.41926684e-01] [5.00000000e-01 2.53252480e-01 5.58073316e-01] [5.00000000e-01 7.46747520e-01 5.80733155e-02] [5.00000000e-01 2.53252480e-01 9.41926684e-01] [5.00000000e-01 7.46747520e-01 4.41926684e-01] [0.00000000e+00 5.79037249e-01 6.29981591e-01] [2.02618817e-36 4.20962751e-01 1.29981591e-01] [0.00000000e+00 5.79037249e-01 8.70018409e-01] [0.00000000e+00 4.20962751e-01 3.70018409e-01] [5.00000000e-01 7.90372494e-02 6.29981591e-01] [5.00000000e-01 9.20962751e-01 1.29981591e-01] [5.00000000e-01 7.90372494e-02 8.70018409e-01] [5.00000000e-01 9.20962751e-01 3.70018409e-01] [1.16203033e-01 4.40223681e-02 2.50000000e-01] [8.83796967e-01 9.55977632e-01 7.50000000e-01] [8.83796967e-01 4.40223681e-02 2.50000000e-01] [1.16203033e-01 9.55977632e-01 7.50000000e-01] [6.16203033e-01 5.44022368e-01 2.50000000e-01] [3.83796967e-01 4.55977632e-01 7.50000000e-01] [3.83796967e-01 5.44022368e-01 2.50000000e-01] [6.16203033e-01 4.55977632e-01 7.50000000e-01] [4.29725153e-01 3.71956741e-01 2.50000000e-01] [5.70274847e-01 6.28043259e-01 7.50000000e-01] [5.70274847e-01 3.71956741e-01 2.50000000e-01] [4.29725153e-01 6.28043259e-01 7.50000000e-01] [9.29725153e-01 8.71956741e-01 2.50000000e-01] [7.02748471e-02 1.28043259e-01 7.50000000e-01] [7.02748471e-02 8.71956741e-01 2.50000000e-01] [9.29725153e-01 1.28043259e-01 7.50000000e-01] [6.19393486e-01 2.87860959e-01 4.40823918e-01] [3.80606514e-01 7.12139041e-01 9.40823918e-01] [3.80606514e-01 2.87860959e-01 5.91760819e-02] [6.19393486e-01 7.12139041e-01 5.59176082e-01] [1.19393486e-01 7.87860959e-01 4.40823918e-01] [8.80606514e-01 2.12139041e-01 9.40823918e-01] [8.80606514e-01 7.87860959e-01 5.91760819e-02] [1.19393486e-01 2.12139041e-01 5.59176082e-01] [3.80606514e-01 7.12139041e-01 5.59176082e-01] [6.19393486e-01 2.87860959e-01 5.91760819e-02] [6.19393486e-01 7.12139041e-01 9.40823918e-01] [3.80606514e-01 2.87860959e-01 4.40823918e-01] [8.80606514e-01 2.12139041e-01 5.59176082e-01] [1.19393486e-01 7.87860959e-01 5.91760819e-02] [1.19393486e-01 2.12139041e-01 9.40823918e-01] [8.80606514e-01 7.87860959e-01 4.40823918e-01] [6.76796614e-01 1.26047391e-01 3.70439607e-01] [3.23203386e-01 8.73952609e-01 8.70439607e-01] [3.23203386e-01 1.26047391e-01 1.29560393e-01] [6.76796614e-01 8.73952609e-01 6.29560393e-01] [1.76796614e-01 6.26047391e-01 3.70439607e-01] [8.23203386e-01 3.73952609e-01 8.70439607e-01] [8.23203386e-01 6.26047391e-01 1.29560393e-01] [1.76796614e-01 3.73952609e-01 6.29560393e-01] [3.23203386e-01 8.73952609e-01 6.29560393e-01] [6.76796614e-01 1.26047391e-01 1.29560393e-01] [6.76796614e-01 8.73952609e-01 8.70439607e-01] [3.23203386e-01 1.26047391e-01 3.70439607e-01] [8.23203386e-01 3.73952609e-01 6.29560393e-01] [1.76796614e-01 6.26047391e-01 1.29560393e-01] [1.76796614e-01 3.73952609e-01 8.70439607e-01] [8.23203386e-01 6.26047391e-01 3.70439607e-01] [8.08576910e-01 8.07792059e-02 4.42435450e-01] [1.91423090e-01 9.19220794e-01 9.42435450e-01] [1.91423090e-01 8.07792059e-02 5.75645503e-02] [8.08576910e-01 9.19220794e-01 5.57564550e-01] [3.08576910e-01 5.80779206e-01 4.42435450e-01] [6.91423090e-01 4.19220794e-01 9.42435450e-01] [6.91423090e-01 5.80779206e-01 5.75645503e-02] [3.08576910e-01 4.19220794e-01 5.57564550e-01] [1.91423090e-01 9.19220794e-01 5.57564550e-01] [8.08576910e-01 8.07792059e-02 5.75645503e-02] [8.08576910e-01 9.19220794e-01 9.42435450e-01] [1.91423090e-01 8.07792059e-02 4.42435450e-01] [6.91423090e-01 4.19220794e-01 5.57564550e-01] [3.08576910e-01 5.80779206e-01 5.75645503e-02] [3.08576910e-01 4.19220794e-01 9.42435450e-01] [6.91423090e-01 5.80779206e-01 4.42435450e-01]] cellpar = Cell([[16.79131619905894, 4.282978713104169e-37, 0.0], [-1.3350846489939092e-37, 12.92058022585143, 0.0], [0.0, 0.0, 10.093107829964149]]) forces = [[-4.54506338e-47 4.39858672e-09 4.35425057e-31] [ 4.54506338e-47 -4.39858672e-09 0.00000000e+00] [-4.54506338e-47 4.39858672e-09 -7.46442954e-31] [ 4.54506338e-47 -4.39858672e-09 0.00000000e+00] [ 3.83469328e-09 9.78119254e-47 4.97628636e-31] [-3.83469328e-09 -9.78119254e-47 0.00000000e+00] [ 3.83469328e-09 9.78119254e-47 9.95257272e-31] [-3.83469328e-09 -3.18516894e-31 0.00000000e+00] [-3.83469328e-09 -9.78119254e-47 0.00000000e+00] [ 3.83469328e-09 9.78119254e-47 0.00000000e+00] [-3.83469328e-09 -9.78119254e-47 -6.22035795e-32] [ 3.83469328e-09 9.78119254e-47 0.00000000e+00] [ 6.79223747e-47 -6.57333969e-09 -1.79197340e-09] [-6.79223747e-47 6.57333969e-09 -1.79197340e-09] [ 4.13937903e-31 -6.57333969e-09 1.79197340e-09] [-4.13937903e-31 6.57333969e-09 1.79197340e-09] [ 6.79223747e-47 -6.57333969e-09 -1.79197340e-09] [-6.79223747e-47 6.57333969e-09 -1.79197340e-09] [-4.13937903e-31 -6.57333969e-09 1.79197340e-09] [ 6.20906855e-31 6.57333969e-09 1.79197340e-09] [ 8.27875806e-31 3.77768926e-09 1.95596053e-10] [ 3.90348951e-47 -3.77768926e-09 1.95596053e-10] [ 8.27875806e-31 3.77768926e-09 -1.95596053e-10] [ 3.90348951e-47 -3.77768926e-09 -1.95596053e-10] [ 8.27875806e-31 3.77768926e-09 1.95596053e-10] [ 3.90348951e-47 -3.77768926e-09 1.95596053e-10] [ 8.27875806e-31 3.77768926e-09 -1.95596053e-10] [ 3.90348951e-47 -3.77768926e-09 -1.95596053e-10] [ 8.66838920e-10 -4.00368144e-09 3.98102909e-30] [-8.66838920e-10 4.00368144e-09 -5.97154363e-30] [-8.66838920e-10 -4.00368144e-09 -3.98102909e-30] [ 8.66838920e-10 4.00368144e-09 1.99051454e-30] [ 8.66838920e-10 -4.00368144e-09 -3.98102909e-30] [-8.66838920e-10 4.00368144e-09 3.98102909e-30] [-8.66838920e-10 -4.00368144e-09 -3.98102909e-30] [ 8.66838920e-10 4.00368144e-09 3.98102909e-30] [ 6.70564347e-09 -6.55960863e-09 0.00000000e+00] [-6.70564347e-09 6.55960863e-09 -1.43068233e-30] [-6.70564347e-09 -6.55960863e-09 0.00000000e+00] [ 6.70564347e-09 6.55960863e-09 4.97628636e-31] [ 6.70564347e-09 -6.55960863e-09 0.00000000e+00] [-6.70564347e-09 6.55960863e-09 1.80390381e-30] [-6.70564347e-09 -6.55960863e-09 0.00000000e+00] [ 6.70564347e-09 6.55960863e-09 -8.70850113e-31] [-2.73344479e-09 2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 -2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 2.59995638e-09 4.19604802e-10] [-2.73344479e-09 -2.59995638e-09 4.19604802e-10] [-2.73344479e-09 2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 -2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 2.59995638e-09 4.19604802e-10] [-2.73344479e-09 -2.59995638e-09 4.19604802e-10] [ 2.73344479e-09 -2.59995638e-09 4.19604802e-10] [-2.73344479e-09 2.59995638e-09 4.19604802e-10] [-2.73344479e-09 -2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 -2.59995638e-09 4.19604802e-10] [-2.73344479e-09 2.59995638e-09 4.19604802e-10] [-2.73344479e-09 -2.59995638e-09 -4.19604802e-10] [ 2.73344479e-09 2.59995638e-09 -4.19604802e-10] [ 5.28187310e-09 -4.59678733e-10 2.41949845e-09] [-5.28187310e-09 4.59678733e-10 2.41949845e-09] [-5.28187310e-09 -4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 -4.59678733e-10 2.41949845e-09] [-5.28187310e-09 4.59678733e-10 2.41949845e-09] [-5.28187310e-09 -4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 4.59678733e-10 -2.41949845e-09] [-5.28187310e-09 4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 -4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 4.59678733e-10 2.41949845e-09] [-5.28187310e-09 -4.59678733e-10 2.41949845e-09] [-5.28187310e-09 4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 -4.59678733e-10 -2.41949845e-09] [ 5.28187310e-09 4.59678733e-10 2.41949845e-09] [-5.28187310e-09 -4.59678733e-10 2.41949845e-09] [-6.09212262e-09 -3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 -3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 -3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 -3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 3.85900462e-09 -4.71095386e-09] [ 6.09212262e-09 3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 -3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 -3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 -3.85900462e-09 -4.71095386e-09] [-6.09212262e-09 3.85900462e-09 4.71095386e-09] [ 6.09212262e-09 -3.85900462e-09 4.71095386e-09]] stress = [ 1.16286442e-11 -2.75649000e-11 -3.23475236e-11 0.00000000e+00 0.00000000e+00 9.09020517e-34] energy per atom = -4.523272438382356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0