element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:43:18 -6.774177 1.707136 BFGS: 1 11:43:18 -6.106511 9.155905 BFGS: 2 11:43:18 -6.779648 1.629152 BFGS: 3 11:43:18 -6.591638 5.138216 BFGS: 4 11:43:18 -6.794959 0.646666 BFGS: 5 11:43:18 -6.750823 2.981211 BFGS: 6 11:43:18 -6.795542 0.671215 BFGS: 7 11:43:18 -6.752255 3.285165 BFGS: 8 11:43:18 -6.797277 0.279034 BFGS: 9 11:43:18 -6.792802 0.898560 BFGS: 10 11:43:18 -6.797642 0.174422 BFGS: 11 11:43:18 -6.792764 0.806595 BFGS: 12 11:43:18 -6.797991 0.068566 BFGS: 13 11:43:18 -6.797721 0.240612 BFGS: 14 11:43:19 -6.798137 0.062405 BFGS: 15 11:43:19 -6.798036 0.181781 BFGS: 16 11:43:19 -6.798400 0.070329 BFGS: 17 11:43:19 -6.798522 0.135638 BFGS: 18 11:43:19 -6.798700 0.117326 BFGS: 19 11:43:19 -6.798696 0.131448 BFGS: 20 11:43:19 -6.798717 0.134689 BFGS: 21 11:43:19 -6.798821 0.011179 BFGS: 22 11:43:19 -6.798826 0.011142 BFGS: 23 11:43:19 -6.798846 0.023488 BFGS: 24 11:43:19 -6.798890 0.054923 BFGS: 25 11:43:19 -6.798971 0.083493 BFGS: 26 11:43:19 -6.799102 0.093727 BFGS: 27 11:43:19 -6.799278 0.069563 BFGS: 28 11:43:20 -6.799488 0.033542 BFGS: 29 11:43:20 -6.799714 0.080188 BFGS: 30 11:43:20 -6.799898 0.082938 BFGS: 31 11:43:20 -6.799981 0.042128 BFGS: 32 11:43:20 -6.799997 0.011274 BFGS: 33 11:43:20 -6.799998 0.002050 BFGS: 34 11:43:20 -6.799999 0.002337 BFGS: 35 11:43:20 -6.799999 0.001734 BFGS: 36 11:43:20 -6.799999 0.001963 BFGS: 37 11:43:20 -6.800000 0.001872 BFGS: 38 11:43:20 -6.800000 0.001414 BFGS: 39 11:43:20 -6.800000 0.000585 BFGS: 40 11:43:20 -6.800000 0.000120 BFGS: 41 11:43:20 -6.800000 0.000019 BFGS: 42 11:43:20 -6.800000 0.000007 BFGS: 43 11:43:21 -6.800000 0.000008 BFGS: 44 11:43:21 -6.800000 0.000006 BFGS: 45 11:43:21 -6.800000 0.000002 BFGS: 46 11:43:21 -6.800000 0.000000 BFGS: 47 11:43:21 -6.800000 0.000000 BFGS: 48 11:43:21 -6.800000 0.000000 Minimization converged after 48 steps. Maximum force component: 9.460101146885336e-09 eV/Angstrom Maximum stress component: 1.7128435016803658e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.02161959e-36 0.00000000e+00 2.75000000e-01] [6.39489128e-35 0.00000000e+00 4.75000000e-01] [8.40715262e-35 0.00000000e+00 6.75000000e-01] [7.84916761e-35 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000003e-02] [0.00000000e+00 9.73936865e-35 8.00000000e-01] [0.00000000e+00 2.19484387e-35 6.00000000e-01] [7.36401245e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 1.57962866e-34 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.25732774e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.082699181190085, -2.129624510741708e-18, -1.2098419362266386e-31], [-1.5413495905950425, 2.6696958031361024, -2.4196831663864053e-31], [-9.878039584428876e-31, -2.851521594482601e-30, 25.1701334147046]]) forces = [[-1.21591043e-30 1.40401243e-30 1.74968973e-09] [ 1.90760605e-40 5.50674027e-40 -4.86075180e-09] [ 2.22877125e-40 6.43385693e-40 -5.67910963e-09] [-2.07580238e-40 -5.99227738e-40 5.28933120e-09] [-2.29970624e-40 -6.63862699e-40 5.85985838e-09] [ 1.65019624e-40 4.76366812e-40 -4.20484847e-09] [-1.96976763e-40 -5.68618386e-40 5.01914510e-09] [-1.62121391e-30 1.40401243e-30 -1.24146071e-09] [ 2.43182087e-30 -2.80802486e-30 -3.64423869e-09] [ 2.59394226e-29 -2.24641989e-29 3.88108967e-09] [-2.83712434e-30 2.80802486e-30 4.07116163e-09] [ 2.41016535e-40 6.95749242e-40 -6.14131812e-09] [ 8.10606956e-31 6.41985744e-40 -5.66675240e-09] [-1.16044640e-40 -3.34989342e-40 2.95692182e-09] [-3.28760341e-40 -9.49041766e-40 8.37710923e-09] [-1.00369960e-40 -2.89740799e-40 2.55751686e-09] [-2.54447564e-40 -7.34520971e-40 6.48355281e-09] [ 3.61139402e-40 1.04251131e-39 -9.20215681e-09] [-2.59394226e-29 2.24641989e-29 3.85536136e-09] [ 1.62121391e-30 -1.40401243e-30 -9.46010115e-09]] stress = [-5.23709075e-12 -5.23709075e-12 -1.71284350e-11 -1.11548421e-38 -3.86415066e-39 6.23999811e-28] energy per atom = -0.3400000000065687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0