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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 17:49:50 -243.592265 6.944213 BFGS: 1 17:49:50 -245.060521 6.860548 BFGS: 2 17:49:50 -246.106205 6.704350 BFGS: 3 17:49:50 -247.066075 6.532692 BFGS: 4 17:49:50 -247.990712 6.360623 BFGS: 5 17:49:50 -248.887105 6.180547 BFGS: 6 17:49:51 -249.760711 5.994909 BFGS: 7 17:49:51 -250.611066 5.806052 BFGS: 8 17:49:52 -251.438106 5.612625 BFGS: 9 17:49:53 -252.240071 5.411135 BFGS: 10 17:49:53 -253.015532 5.206422 BFGS: 11 17:49:54 -253.762879 4.991672 BFGS: 12 17:49:54 -254.481040 4.770650 BFGS: 13 17:49:55 -255.168046 4.539106 BFGS: 14 17:49:55 -255.823414 4.297038 BFGS: 15 17:49:56 -256.445663 4.046222 BFGS: 16 17:49:57 -257.034095 3.784187 BFGS: 17 17:49:57 -257.587163 3.509146 BFGS: 18 17:49:59 -258.103699 3.224514 BFGS: 19 17:50:00 -258.582721 2.927283 BFGS: 20 17:50:00 -259.023083 2.620676 BFGS: 21 17:50:01 -259.423779 2.300380 BFGS: 22 17:50:01 -259.783652 1.969294 BFGS: 23 17:50:01 -260.101158 1.624164 BFGS: 24 17:50:02 -260.375793 1.269683 BFGS: 25 17:50:02 -260.606313 0.901680 BFGS: 26 17:50:02 -260.792673 0.520695 BFGS: 27 17:50:03 -260.934601 0.371902 BFGS: 28 17:50:04 -261.034135 0.446466 BFGS: 29 17:50:04 -261.096348 0.762421 BFGS: 30 17:50:05 -261.136358 0.859747 BFGS: 31 17:50:05 -261.222763 0.802646 BFGS: 32 17:50:06 -261.341621 0.669173 BFGS: 33 17:50:06 -261.374929 0.675518 BFGS: 34 17:50:07 -261.380903 0.044421 BFGS: 35 17:50:07 -261.380992 0.034116 BFGS: 36 17:50:08 -261.381014 0.006584 BFGS: 37 17:50:08 -261.381017 0.000830 BFGS: 38 17:50:09 -261.381017 0.000488 BFGS: 39 17:50:09 -261.381017 0.000448 BFGS: 40 17:50:09 -261.381017 0.000342 BFGS: 41 17:50:10 -261.381017 0.000227 BFGS: 42 17:50:10 -261.381017 0.000126 BFGS: 43 17:50:10 -261.381017 0.000046 BFGS: 44 17:50:11 -261.381017 0.000006 BFGS: 45 17:50:11 -261.381017 0.000001 BFGS: 46 17:50:12 -261.381017 0.000000 BFGS: 47 17:50:12 -261.381017 0.000000 BFGS: 48 17:50:12 -261.381017 0.000000 Minimization converged after 48 steps. Maximum force component: 5.073647927004688e-09 eV/Angstrom Maximum stress component: 1.4755154062679705e-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 = [[4.02257307e-01 4.02257307e-01 0.00000000e+00] [5.97742693e-01 5.97742693e-01 5.40504735e-33] [9.77426935e-02 9.02257307e-01 5.00000000e-01] [9.02257307e-01 9.77426935e-02 5.00000000e-01] [4.81628269e-01 1.36678240e-01 2.87143140e-33] [5.18371731e-01 8.63321760e-01 0.00000000e+00] [3.63321760e-01 9.81628269e-01 5.00000000e-01] [6.36678240e-01 1.83717305e-02 5.00000000e-01] [1.83717305e-02 6.36678240e-01 5.00000000e-01] [9.81628269e-01 3.63321760e-01 5.00000000e-01] [1.36678240e-01 4.81628269e-01 0.00000000e+00] [8.63321760e-01 5.18371731e-01 8.44538648e-34] [7.60010170e-01 3.84809305e-02 1.90021196e-33] [2.39989830e-01 9.61519070e-01 1.35126184e-33] [4.61519070e-01 2.60010170e-01 5.00000000e-01] [5.38480930e-01 7.39989830e-01 5.00000000e-01] [7.39989830e-01 5.38480930e-01 5.00000000e-01] [2.60010170e-01 4.61519070e-01 5.00000000e-01] [3.84809305e-02 7.60010170e-01 4.05378551e-33] [9.61519070e-01 2.39989830e-01 0.00000000e+00] [2.09775521e-01 2.09775521e-01 2.51105024e-01] [7.90224479e-01 7.90224479e-01 2.51105024e-01] [2.90224479e-01 7.09775521e-01 7.51105024e-01] [7.09775521e-01 2.90224479e-01 7.51105024e-01] [2.90224479e-01 7.09775521e-01 2.48894976e-01] [7.09775521e-01 2.90224479e-01 2.48894976e-01] [2.09775521e-01 2.09775521e-01 7.48894976e-01] [7.90224479e-01 7.90224479e-01 7.48894976e-01]] cellpar = Cell([[8.389625361782151, 4.4666030897875935e-36, -3.061556909652583e-32], [9.566677146149227e-37, 8.389625361782153, -1.3048391708765021e-17], [-5.023408733948314e-32, -6.839158478524145e-18, 4.560904225887663]]) forces = [[ 4.19289810e-09 4.19289810e-09 -6.52116189e-27] [-4.19289810e-09 -4.19289810e-09 6.52121811e-27] [-4.19289810e-09 4.19289810e-09 -6.52121811e-27] [ 4.19289810e-09 -4.19289810e-09 6.52110567e-27] [-3.45450486e-10 -5.07364793e-09 7.89104909e-27] [ 3.45450486e-10 5.07364793e-09 -7.89116152e-27] [ 5.07364793e-09 -3.45450486e-10 5.37279445e-28] [-5.07364793e-09 3.45450486e-10 -5.37279445e-28] [ 3.45450486e-10 -5.07364793e-09 7.89127396e-27] [-3.45450486e-10 5.07364793e-09 -7.89104909e-27] [-5.07364793e-09 -3.45450486e-10 5.37279445e-28] [ 5.07364793e-09 3.45450486e-10 -5.37279445e-28] [ 4.70875384e-10 2.63350950e-09 -4.09578721e-27] [-4.70875384e-10 -2.63350950e-09 4.09612452e-27] [-2.63350950e-09 4.70875384e-10 -7.32577769e-28] [ 2.63350950e-09 -4.70875384e-10 7.32128029e-28] [-4.70875384e-10 2.63350950e-09 -4.09612452e-27] [ 4.70875384e-10 -2.63350950e-09 4.09589965e-27] [ 2.63350950e-09 4.70875384e-10 -7.32071812e-28] [-2.63350950e-09 -4.70875384e-10 7.32577769e-28] [ 1.21297062e-09 1.21297062e-09 -1.28469936e-09] [-1.21297062e-09 -1.21297062e-09 -1.28469936e-09] [-1.21297062e-09 1.21297062e-09 -1.28469936e-09] [ 1.21297062e-09 -1.21297062e-09 -1.28469936e-09] [-1.21297062e-09 1.21297062e-09 1.28469936e-09] [ 1.21297062e-09 -1.21297062e-09 1.28469936e-09] [ 1.21297062e-09 1.21297062e-09 1.28469936e-09] [-1.21297062e-09 -1.21297062e-09 1.28469936e-09]] stress = [ 6.51220318e-11 6.51220318e-11 -1.47551541e-10 -4.78082566e-27 -3.22126859e-34 -4.20055606e-50] energy per atom = -9.335036312265595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0