element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3445', '0.22140278', '0.43901513'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti', 'Ti'] representative atom coordinates = [[0.34640278 0.34640278 0.34640278] [0.125 0.125 0.125 ] [0.68598487 0. 0. ]] spacegroup = 227 cell = [[11.3445, 0, 0], [0, 11.3445, 0], [0, 0, 11.3445]] ========================================= Step Time Energy fmax BFGS: 0 15:40:22 -452.816292 1.724650 BFGS: 1 15:40:23 -454.143024 1.486658 BFGS: 2 15:40:23 -456.228631 1.035065 BFGS: 3 15:40:23 -457.569639 0.608593 BFGS: 4 15:40:24 -458.210623 0.266034 BFGS: 5 15:40:24 -458.280383 0.263065 BFGS: 6 15:40:24 -458.288906 0.260521 BFGS: 7 15:40:25 -458.333831 0.235567 BFGS: 8 15:40:25 -458.338503 0.231214 BFGS: 9 15:40:25 -458.357038 0.212804 BFGS: 10 15:40:25 -458.378437 0.192083 BFGS: 11 15:40:25 -458.401417 0.172058 BFGS: 12 15:40:25 -458.425492 0.152449 BFGS: 13 15:40:25 -458.449704 0.133158 BFGS: 14 15:40:25 -458.473074 0.114148 BFGS: 15 15:40:25 -458.494713 0.095405 BFGS: 16 15:40:26 -458.513869 0.076922 BFGS: 17 15:40:26 -458.529938 0.058703 BFGS: 18 15:40:26 -458.542448 0.040752 BFGS: 19 15:40:26 -458.551021 0.023085 BFGS: 20 15:40:26 -458.555315 0.007853 BFGS: 21 15:40:26 -458.555749 0.001346 BFGS: 22 15:40:26 -458.555755 0.000736 BFGS: 23 15:40:26 -458.555758 0.000028 BFGS: 24 15:40:26 -458.555758 0.000004 BFGS: 25 15:40:27 -458.555758 0.000000 BFGS: 26 15:40:27 -458.555758 0.000000 BFGS: 27 15:40:27 -458.555758 0.000000 Minimization converged after 27 steps. Maximum force component: 1.760599157687493e-10 eV/Angstrom Maximum stress component: 4.996648742171269e-12 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', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.36342513e-01 3.36342513e-01 3.36342513e-01] [6.63657487e-01 1.63657487e-01 8.36342513e-01] [1.63657487e-01 8.36342513e-01 6.63657487e-01] [8.36342513e-01 6.63657487e-01 1.63657487e-01] [8.63425130e-02 5.86342513e-01 4.13657487e-01] [9.13657487e-01 9.13657487e-01 9.13657487e-01] [5.86342513e-01 4.13657487e-01 8.63425130e-02] [4.13657487e-01 8.63425130e-02 5.86342513e-01] [5.86342513e-01 8.63425130e-02 4.13657487e-01] [8.63425130e-02 4.13657487e-01 5.86342513e-01] [4.13657487e-01 5.86342513e-01 8.63425130e-02] [1.63657487e-01 6.63657487e-01 8.36342513e-01] [6.63657487e-01 8.36342513e-01 1.63657487e-01] [8.36342513e-01 1.63657487e-01 6.63657487e-01] [3.36342513e-01 8.36342513e-01 8.36342513e-01] [6.63657487e-01 6.63657487e-01 3.36342513e-01] [1.63657487e-01 3.36342513e-01 1.63657487e-01] [8.63425130e-02 8.63425130e-02 9.13657487e-01] [9.13657487e-01 4.13657487e-01 4.13657487e-01] [5.86342513e-01 9.13657487e-01 5.86342513e-01] [5.86342513e-01 5.86342513e-01 9.13657487e-01] [8.63425130e-02 9.13657487e-01 8.63425130e-02] [1.63657487e-01 1.63657487e-01 3.36342513e-01] [6.63657487e-01 3.36342513e-01 6.63657487e-01] [8.36342513e-01 3.36342513e-01 8.36342513e-01] [3.36342513e-01 6.63657487e-01 6.63657487e-01] [4.13657487e-01 9.13657487e-01 4.13657487e-01] [9.13657487e-01 8.63425130e-02 8.63425130e-02] [9.13657487e-01 5.86342513e-01 5.86342513e-01] [3.36342513e-01 1.63657487e-01 1.63657487e-01] [8.36342513e-01 8.36342513e-01 3.36342513e-01] [4.13657487e-01 4.13657487e-01 9.13657487e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.87410387e-01 2.34874632e-16 2.34874632e-16] [3.12589613e-01 5.00000000e-01 5.00000000e-01] [8.12589613e-01 5.00000000e-01 2.34874632e-16] [1.87410387e-01 2.34874632e-16 5.00000000e-01] [1.56583088e-16 6.87410387e-01 2.34874632e-16] [5.00000000e-01 3.12589613e-01 5.00000000e-01] [1.56583088e-16 8.12589613e-01 5.00000000e-01] [5.00000000e-01 1.87410387e-01 2.34874632e-16] [1.17437316e-16 2.34874632e-16 6.87410387e-01] [5.00000000e-01 5.00000000e-01 3.12589613e-01] [5.00000000e-01 2.34874632e-16 8.12589613e-01] [1.17437316e-16 5.00000000e-01 1.87410387e-01] [7.50000000e-01 9.37410387e-01 7.50000000e-01] [2.50000000e-01 5.62589613e-01 2.50000000e-01] [2.50000000e-01 6.25896126e-02 7.50000000e-01] [7.50000000e-01 4.37410387e-01 2.50000000e-01] [4.37410387e-01 2.50000000e-01 7.50000000e-01] [6.25896126e-02 7.50000000e-01 2.50000000e-01] [5.62589613e-01 2.50000000e-01 2.50000000e-01] [9.37410387e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.25896126e-02] [2.50000000e-01 7.50000000e-01 4.37410387e-01] [7.50000000e-01 7.50000000e-01 9.37410387e-01] [2.50000000e-01 2.50000000e-01 5.62589613e-01] [4.37410387e-01 7.50000000e-01 2.50000000e-01] [6.25896126e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.37410387e-01 7.50000000e-01] [7.50000000e-01 6.25896126e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.37410387e-01] [2.50000000e-01 7.50000000e-01 6.25896126e-02] [1.56583088e-16 1.87410387e-01 5.00000000e-01] [5.00000000e-01 8.12589613e-01 2.34874632e-16] [8.12589613e-01 2.34874632e-16 5.00000000e-01] [1.87410387e-01 5.00000000e-01 2.34874632e-16] [5.00000000e-01 2.34874632e-16 1.87410387e-01] [1.56583088e-16 5.00000000e-01 8.12589613e-01] [6.87410387e-01 5.00000000e-01 5.00000000e-01] [3.12589613e-01 2.34874632e-16 2.34874632e-16] [1.56583088e-16 3.12589613e-01 2.34874632e-16] [5.00000000e-01 6.87410387e-01 5.00000000e-01] [5.62589613e-01 7.50000000e-01 7.50000000e-01] [9.37410387e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.62589613e-01] [2.50000000e-01 2.50000000e-01 9.37410387e-01] [2.50000000e-01 9.37410387e-01 2.50000000e-01] [7.50000000e-01 5.62589613e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.87410387e-01] [1.56583088e-16 2.34874632e-16 3.12589613e-01]] cellpar = Cell([[11.430603224603415, 2.1356983069236105e-33, 1.9361896923804073e-33], [-1.8787187310688606e-33, 11.430603224603415, -4.607252734020916e-18], [9.971670946788935e-33, -4.607252734020921e-18, 11.430603224603415]]) forces = [[-7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 -7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [-7.03989629e-11 7.03989629e-11 7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [-7.03989629e-11 7.03989629e-11 7.03989629e-11] [-7.03989629e-11 -7.03989629e-11 -7.03989629e-11] [ 7.03989629e-11 7.03989629e-11 7.03989629e-11] [-4.69643542e-32 -4.69643542e-32 -1.17410886e-32] [-3.52232657e-31 -2.11339594e-31 -2.81786125e-31] [ 7.04465313e-32 7.04465313e-32 -5.16607896e-31] [ 3.99197011e-31 -9.39287084e-32 -4.69643542e-32] [-1.87857417e-31 1.64375240e-31 1.29151974e-31] [ 4.69643542e-31 -2.61239220e-31 1.87857417e-31] [-3.28750479e-31 -1.17410886e-31 3.05268302e-31] [ 7.04465313e-32 -3.75714834e-31 -1.05669797e-31] [-3.05268302e-31 2.34821771e-31 -2.34821771e-31] [-2.52433404e-31 -8.92322730e-31 -4.69643542e-32] [-2.13907957e-31 -9.39287084e-32 -2.58303948e-31] [ 9.39287084e-32 -6.10536605e-31 1.52634151e-31] [ 8.21876199e-32 -1.17410886e-31 -4.69643542e-32] [-3.40491568e-31 -8.21876199e-32 9.39287084e-32] [ 5.63572250e-31 5.28348985e-31 -2.34821771e-31] [-8.04558408e-65 -2.58303948e-31 -1.40893063e-31] [ 1.76059916e-10 -6.45759870e-32 -5.16607896e-31] [-1.76059916e-10 -1.17410886e-31 -2.34821771e-31] [-1.76059916e-10 2.34821771e-32 1.87857417e-31] [ 1.76059916e-10 -1.40893063e-31 2.70045037e-31] [ 1.52634151e-31 1.76059916e-10 -7.07049263e-29] [ 1.64375240e-31 -1.76059916e-10 7.08164666e-29] [ 1.76116328e-31 -1.76059916e-10 7.12215342e-29] [ 2.70045037e-31 1.76059916e-10 -7.10571589e-29] [ 2.34821771e-32 -7.11628287e-29 1.76059916e-10] [-1.29151974e-31 7.08693015e-29 -1.76059916e-10] [-9.39287084e-32 7.12684985e-29 -1.76059916e-10] [ 1.35022518e-31 -7.12684985e-29 1.76059916e-10] [ 2.34821771e-32 1.76059916e-10 -7.11158644e-29] [-1.23281430e-31 -1.76059916e-10 7.09015895e-29] [ 2.21613046e-31 -1.76059916e-10 7.08332986e-29] [ 2.23080682e-31 1.76059916e-10 -7.07871139e-29] [ 1.76059916e-10 2.05469050e-32 9.39287084e-32] [-1.76059916e-10 1.11540341e-31 1.70245784e-31] [-1.76059916e-10 2.34821771e-31 1.40893063e-31] [ 1.76059916e-10 -4.69643542e-32 -1.20346158e-31] [ 3.52232657e-31 7.13037218e-29 -1.76059916e-10] [ 3.37556296e-32 -7.09382804e-29 1.76059916e-10] [-5.87054428e-33 -7.08604957e-29 1.76059916e-10] [ 4.10938099e-31 7.11276055e-29 -1.76059916e-10] [ 1.76059916e-10 -6.45759870e-32 -2.84721397e-31] [-1.76059916e-10 1.52634151e-31 8.80581641e-32] [ 1.87857417e-31 1.76059916e-10 -7.12215342e-29] [-2.23080682e-31 -1.76059916e-10 7.09118630e-29] [ 2.93527214e-31 -7.10865117e-29 1.76059916e-10] [ 3.52232657e-32 7.12861102e-29 -1.76059916e-10] [ 1.73547965e-31 1.76059916e-10 -7.06612641e-29] [-1.87857417e-31 -1.76059916e-10 7.11980520e-29] [-1.76059916e-10 1.23143839e-32 -1.75565965e-31] [ 1.76059916e-10 -3.28750479e-31 -3.75714834e-31] [-2.34821771e-32 -7.10454178e-29 1.76059916e-10] [-1.17410886e-31 7.08223372e-29 -1.76059916e-10] [ 1.76059916e-10 -4.69643542e-32 2.75915581e-31] [-1.76059916e-10 2.70045037e-31 -7.04465313e-32] [ 2.34821771e-31 -1.76059916e-10 7.10571589e-29] [ 3.05268302e-31 1.76059916e-10 -7.07518906e-29] [-1.76059916e-10 -8.21876199e-32 6.45759870e-32] [ 1.76059916e-10 -4.69643542e-32 -7.04465313e-32] [-1.40893063e-31 7.12802396e-29 -1.76059916e-10] [ 2.64174492e-31 -7.12802396e-29 1.76059916e-10] [ 7.04465313e-32 1.76059916e-10 -7.09280070e-29] [-8.21876199e-32 -1.76059916e-10 7.12213507e-29] [ 9.39287084e-32 -7.11510876e-29 1.76059916e-10] [-7.33818034e-33 7.12501531e-29 -1.76059916e-10]] stress = [-4.99664874e-12 -4.99664874e-12 -4.99664874e-12 3.29235982e-27 1.70019630e-61 -1.63331195e-61] energy per atom = -4.776622478213344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "NiTi2" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.