element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:09 -109.417811 0.5268 BFGS: 1 17:36:09 -109.475224 0.4382 BFGS: 2 17:36:09 -109.602115 0.3095 BFGS: 3 17:36:09 -109.609385 0.3041 BFGS: 4 17:36:09 -109.658308 0.2539 BFGS: 5 17:36:09 -109.684705 0.2427 BFGS: 6 17:36:09 -109.704769 0.2493 BFGS: 7 17:36:09 -109.724262 0.1951 BFGS: 8 17:36:09 -109.742635 0.1671 BFGS: 9 17:36:09 -109.754262 0.1164 BFGS: 10 17:36:09 -109.760595 0.1412 BFGS: 11 17:36:09 -109.765593 0.1173 BFGS: 12 17:36:09 -109.768303 0.0552 BFGS: 13 17:36:09 -109.769277 0.0242 BFGS: 14 17:36:09 -109.769486 0.0193 BFGS: 15 17:36:09 -109.769580 0.0204 BFGS: 16 17:36:09 -109.769669 0.0204 BFGS: 17 17:36:09 -109.769732 0.0190 BFGS: 18 17:36:09 -109.769774 0.0172 BFGS: 19 17:36:09 -109.769811 0.0154 BFGS: 20 17:36:09 -109.769854 0.0139 BFGS: 21 17:36:09 -109.769892 0.0134 BFGS: 22 17:36:09 -109.769923 0.0136 BFGS: 23 17:36:09 -109.769954 0.0138 BFGS: 24 17:36:10 -109.769999 0.0133 BFGS: 25 17:36:10 -109.770058 0.0111 BFGS: 26 17:36:10 -109.770106 0.0089 BFGS: 27 17:36:10 -109.770130 0.0084 BFGS: 28 17:36:10 -109.770143 0.0062 BFGS: 29 17:36:10 -109.770156 0.0033 BFGS: 30 17:36:10 -109.770167 0.0032 BFGS: 31 17:36:10 -109.770172 0.0026 BFGS: 32 17:36:10 -109.770174 0.0022 BFGS: 33 17:36:10 -109.770174 0.0019 BFGS: 34 17:36:10 -109.770176 0.0015 BFGS: 35 17:36:10 -109.770179 0.0016 BFGS: 36 17:36:10 -109.770185 0.0019 BFGS: 37 17:36:10 -109.770190 0.0016 BFGS: 38 17:36:10 -109.770192 0.0006 BFGS: 39 17:36:10 -109.770192 0.0001 BFGS: 40 17:36:10 -109.770192 0.0000 BFGS: 41 17:36:10 -109.770192 0.0000 BFGS: 42 17:36:10 -109.770192 0.0000 BFGS: 43 17:36:10 -109.770192 0.0000 Minimization converged after 43 steps. Maximum force component: 7.370343550533108e-09 eV/Angstrom Maximum stress component: 3.3949241016039556e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.00350571e-01 4.00350571e-01 0.00000000e+00] [5.99649429e-01 5.99649429e-01 6.28533107e-33] [9.96494287e-02 9.00350571e-01 5.00000000e-01] [9.00350571e-01 9.96494287e-02 5.00000000e-01] [4.68418690e-01 1.34465272e-01 7.65521092e-34] [5.31581310e-01 8.65534728e-01 0.00000000e+00] [3.65534728e-01 9.68418690e-01 5.00000000e-01] [6.34465272e-01 3.15813101e-02 5.00000000e-01] [3.15813101e-02 6.34465272e-01 5.00000000e-01] [9.68418690e-01 3.65534728e-01 5.00000000e-01] [1.34465272e-01 4.68418690e-01 0.00000000e+00] [8.65534728e-01 5.31581310e-01 2.73975970e-33] [7.47380876e-01 5.87298803e-02 1.89365744e-33] [2.52619124e-01 9.41270120e-01 0.00000000e+00] [4.41270120e-01 2.47380876e-01 5.00000000e-01] [5.58729880e-01 7.52619124e-01 5.00000000e-01] [7.52619124e-01 5.58729880e-01 5.00000000e-01] [2.47380876e-01 4.41270120e-01 5.00000000e-01] [5.87298803e-02 7.47380876e-01 2.25627269e-33] [9.41270120e-01 2.52619124e-01 0.00000000e+00] [1.85071001e-01 1.85071001e-01 2.52296436e-01] [8.14928999e-01 8.14928999e-01 2.52296436e-01] [3.14928999e-01 6.85071001e-01 7.52296436e-01] [6.85071001e-01 3.14928999e-01 7.52296436e-01] [3.14928999e-01 6.85071001e-01 2.47703564e-01] [6.85071001e-01 3.14928999e-01 2.47703564e-01] [1.85071001e-01 1.85071001e-01 7.47703564e-01] [8.14928999e-01 8.14928999e-01 7.47703564e-01]] cellpar = Cell([[8.941365190156628, 2.0316676448425228e-36, 8.076948964049471e-32], [-1.8465670937485335e-36, 8.94136519015663, 9.986031066763447e-18], [-7.15024533128955e-33, 5.3691730723063866e-18, 4.78009937912646]]) forces = [[-1.83885563e-09 -1.83885563e-09 -2.05369863e-27] [ 1.83885563e-09 1.83885563e-09 2.05369863e-27] [ 1.83885563e-09 -1.83885563e-09 -2.05369863e-27] [-1.83885563e-09 1.83885563e-09 2.05372809e-27] [ 3.08700236e-10 5.20907234e-09 5.81767517e-27] [-3.08700236e-10 -5.20907234e-09 -5.81767517e-27] [-5.20907234e-09 3.08700236e-10 3.44767279e-28] [ 5.20907234e-09 -3.08700236e-10 -3.44767279e-28] [-3.08700236e-10 5.20907234e-09 5.81767517e-27] [ 3.08700236e-10 -5.20907234e-09 -5.81767517e-27] [ 5.20907234e-09 3.08700236e-10 3.44767279e-28] [-5.20907234e-09 -3.08700236e-10 -3.44767279e-28] [ 7.37034355e-09 -1.40756574e-10 -1.57201892e-28] [-7.37034355e-09 1.40756574e-10 1.57201892e-28] [ 1.40756574e-10 7.37034355e-09 8.23145885e-27] [-1.40756574e-10 -7.37034355e-09 -8.23145885e-27] [-7.37034355e-09 -1.40756574e-10 -1.57201892e-28] [ 7.37034355e-09 1.40756574e-10 1.57201892e-28] [-1.40756574e-10 7.37034355e-09 8.23145885e-27] [ 1.40756574e-10 -7.37034355e-09 -8.23145885e-27] [-2.93632617e-09 -2.93632617e-09 -6.91081638e-09] [ 2.93632617e-09 2.93632617e-09 -6.91081638e-09] [ 2.93632617e-09 -2.93632617e-09 -6.91081638e-09] [-2.93632617e-09 2.93632617e-09 -6.91081638e-09] [ 2.93632617e-09 -2.93632617e-09 6.91081638e-09] [-2.93632617e-09 2.93632617e-09 6.91081638e-09] [-2.93632617e-09 -2.93632617e-09 6.91081638e-09] [ 2.93632617e-09 2.93632617e-09 6.91081638e-09]] stress = [ 1.92641015e-10 1.92641015e-10 3.39492410e-10 -7.78308640e-26 5.76779341e-34 -1.36934541e-49] energy per atom = -3.920364005600041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0