element(s): ['Ni', '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: ['11.5044', '0.20727689', '0.8081015'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 15:40:30 -457.622480 0.564462 BFGS: 1 15:40:30 -457.860801 0.496754 BFGS: 2 15:40:30 -458.717438 0.248605 BFGS: 3 15:40:31 -458.782017 0.241363 BFGS: 4 15:40:31 -458.785389 0.239062 BFGS: 5 15:40:31 -458.794378 0.231975 BFGS: 6 15:40:31 -458.814446 0.214750 BFGS: 7 15:40:31 -458.836566 0.197324 BFGS: 8 15:40:32 -458.860352 0.180469 BFGS: 9 15:40:32 -458.885085 0.163981 BFGS: 10 15:40:32 -458.909871 0.147734 BFGS: 11 15:40:32 -458.933871 0.131630 BFGS: 12 15:40:32 -458.956388 0.115635 BFGS: 13 15:40:32 -458.976878 0.099604 BFGS: 14 15:40:32 -458.994994 0.083582 BFGS: 15 15:40:32 -459.010509 0.071714 BFGS: 16 15:40:32 -459.023308 0.063852 BFGS: 17 15:40:33 -459.033353 0.054344 BFGS: 18 15:40:33 -459.040675 0.042886 BFGS: 19 15:40:33 -459.045394 0.037390 BFGS: 20 15:40:33 -459.047609 0.033990 BFGS: 21 15:40:33 -459.049172 0.024690 BFGS: 22 15:40:33 -459.050683 0.007129 BFGS: 23 15:40:33 -459.050967 0.001818 BFGS: 24 15:40:33 -459.050991 0.000255 BFGS: 25 15:40:33 -459.050991 0.000030 BFGS: 26 15:40:33 -459.050991 0.000002 BFGS: 27 15:40:33 -459.050991 0.000001 BFGS: 28 15:40:33 -459.050991 0.000000 BFGS: 29 15:40:33 -459.050991 0.000000 BFGS: 30 15:40:34 -459.050991 0.000000 Minimization converged after 30 steps. Maximum force component: 1.6309875134345021e-09 eV/Angstrom Maximum stress component: 1.9531254245801313e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', '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 = [[3.35984275e-01 3.35984275e-01 3.35984275e-01] [6.64015725e-01 1.64015725e-01 8.35984275e-01] [1.64015725e-01 8.35984275e-01 6.64015725e-01] [8.35984275e-01 6.64015725e-01 1.64015725e-01] [8.59842752e-02 5.85984275e-01 4.14015725e-01] [9.14015725e-01 9.14015725e-01 9.14015725e-01] [5.85984275e-01 4.14015725e-01 8.59842752e-02] [4.14015725e-01 8.59842752e-02 5.85984275e-01] [5.85984275e-01 8.59842752e-02 4.14015725e-01] [8.59842752e-02 4.14015725e-01 5.85984275e-01] [4.14015725e-01 5.85984275e-01 8.59842752e-02] [1.64015725e-01 6.64015725e-01 8.35984275e-01] [6.64015725e-01 8.35984275e-01 1.64015725e-01] [8.35984275e-01 1.64015725e-01 6.64015725e-01] [3.35984275e-01 8.35984275e-01 8.35984275e-01] [6.64015725e-01 6.64015725e-01 3.35984275e-01] [1.64015725e-01 3.35984275e-01 1.64015725e-01] [8.59842752e-02 8.59842752e-02 9.14015725e-01] [9.14015725e-01 4.14015725e-01 4.14015725e-01] [5.85984275e-01 9.14015725e-01 5.85984275e-01] [5.85984275e-01 5.85984275e-01 9.14015725e-01] [8.59842752e-02 9.14015725e-01 8.59842752e-02] [1.64015725e-01 1.64015725e-01 3.35984275e-01] [6.64015725e-01 3.35984275e-01 6.64015725e-01] [8.35984275e-01 3.35984275e-01 8.35984275e-01] [3.35984275e-01 6.64015725e-01 6.64015725e-01] [4.14015725e-01 9.14015725e-01 4.14015725e-01] [9.14015725e-01 8.59842752e-02 8.59842752e-02] [9.14015725e-01 5.85984275e-01 5.85984275e-01] [3.35984275e-01 1.64015725e-01 1.64015725e-01] [8.35984275e-01 8.35984275e-01 3.35984275e-01] [4.14015725e-01 4.14015725e-01 9.14015725e-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] [3.12485693e-01 2.31610102e-16 2.31610102e-16] [6.87514307e-01 5.00000000e-01 5.00000000e-01] [1.87514307e-01 5.00000000e-01 2.31610102e-16] [8.12485693e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.12485693e-01 2.31610102e-16] [5.00000000e-01 6.87514307e-01 5.00000000e-01] [7.72033674e-17 1.87514307e-01 5.00000000e-01] [5.00000000e-01 8.12485693e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.12485693e-01] [5.00000000e-01 5.00000000e-01 6.87514307e-01] [5.00000000e-01 2.31610102e-16 1.87514307e-01] [7.72033674e-17 5.00000000e-01 8.12485693e-01] [7.50000000e-01 5.62485693e-01 7.50000000e-01] [2.50000000e-01 9.37514307e-01 2.50000000e-01] [2.50000000e-01 4.37514307e-01 7.50000000e-01] [7.50000000e-01 6.24856935e-02 2.50000000e-01] [6.24856935e-02 2.50000000e-01 7.50000000e-01] [4.37514307e-01 7.50000000e-01 2.50000000e-01] [9.37514307e-01 2.50000000e-01 2.50000000e-01] [5.62485693e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.37514307e-01] [2.50000000e-01 7.50000000e-01 6.24856935e-02] [7.50000000e-01 7.50000000e-01 5.62485693e-01] [2.50000000e-01 2.50000000e-01 9.37514307e-01] [6.24856935e-02 7.50000000e-01 2.50000000e-01] [4.37514307e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.24856935e-02 7.50000000e-01] [7.50000000e-01 4.37514307e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.24856935e-02] [2.50000000e-01 7.50000000e-01 4.37514307e-01] [7.72033674e-17 8.12485693e-01 5.00000000e-01] [5.00000000e-01 1.87514307e-01 2.31610102e-16] [1.87514307e-01 2.31610102e-16 5.00000000e-01] [8.12485693e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.12485693e-01] [7.72033674e-17 5.00000000e-01 1.87514307e-01] [3.12485693e-01 5.00000000e-01 5.00000000e-01] [6.87514307e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.87514307e-01 2.31610102e-16] [5.00000000e-01 3.12485693e-01 5.00000000e-01] [9.37514307e-01 7.50000000e-01 7.50000000e-01] [5.62485693e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.37514307e-01] [2.50000000e-01 2.50000000e-01 5.62485693e-01] [2.50000000e-01 5.62485693e-01 2.50000000e-01] [7.50000000e-01 9.37514307e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.12485693e-01] [7.72033674e-17 2.31610102e-16 6.87514307e-01]] cellpar = Cell([[11.411990087552127, -4.8466884231164714e-33, -5.647721825761337e-33], [5.21266340130321e-33, 11.411990087552127, -4.606470442302394e-18], [1.1890569865680018e-32, -4.6064704423024e-18, 11.411990087552127]]) forces = [[ 1.63098751e-09 1.63098751e-09 1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 -1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 -1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [-1.63098751e-09 1.63098751e-09 1.63098751e-09] [-1.63098751e-09 1.63098751e-09 1.63098751e-09] [ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [ 1.63098751e-09 1.63098751e-09 1.63098751e-09] [-1.63098751e-09 -1.63098751e-09 -1.63098751e-09] [-1.93412502e-31 1.75829547e-31 4.68878793e-32] [ 4.45434854e-31 4.68878793e-32 -4.68878793e-32] [-9.96367436e-32 4.68878793e-32 -1.01101990e-31] [-4.68878793e-32 -1.99273487e-31 8.20537888e-32] [-2.54952844e-31 8.20537888e-32 1.40663638e-31] [-1.40663638e-31 -1.55316100e-31 4.92322733e-31] [-4.68878793e-32 3.75103035e-31 -1.75829547e-32] [-8.05885426e-32 -5.86098492e-33 -1.05497728e-31] [-1.52385608e-31 -9.37757587e-32 9.37757587e-32] [ 3.51659095e-32 2.34439397e-31 -4.92322733e-31] [ 5.15034049e-31 -4.68878793e-32 -9.37757587e-32] [-1.17219698e-31 -2.34439397e-32 2.69605306e-31] [-1.17219698e-31 2.40300382e-31 1.05497728e-31] [-2.54952844e-31 -6.44708341e-32 -4.68878793e-32] [ 5.27488642e-32 1.87551517e-31 5.04044703e-31] [-2.34439397e-32 -5.86098492e-33 2.36579716e-51] [-1.03742353e-09 -4.68878793e-32 -1.14472362e-33] [ 1.03742353e-09 7.61928039e-32 -5.13414385e-43] [ 1.03742353e-09 2.34439397e-32 9.37757587e-32] [-1.03742353e-09 2.34439397e-32 5.86098492e-33] [ 5.86098492e-33 -1.03742353e-09 4.18775468e-28] [ 8.42516582e-32 1.03742353e-09 -4.18728580e-28] [ 4.10268944e-32 1.03742353e-09 -4.18686638e-28] [ 1.17219698e-32 -1.03742353e-09 4.18746163e-28] [ 1.84987336e-32 4.18716858e-28 -1.03742353e-09] [ 1.17219698e-32 -4.18746163e-28 1.03742353e-09] [ 1.75829547e-32 -4.18722719e-28 1.03742353e-09] [ 1.17219698e-32 4.18787190e-28 -1.03742353e-09] [-7.75664722e-32 -1.03742353e-09 4.18737372e-28] [-7.17970652e-32 1.03742353e-09 -4.18820891e-28] [ 1.17219698e-32 1.03742353e-09 -4.18787190e-28] [ 4.24921406e-32 -1.03742353e-09 4.18828217e-28] [-1.03742353e-09 1.17219698e-32 -1.75829547e-32] [ 1.03742353e-09 -3.07701708e-32 1.26011176e-31] [ 1.03742353e-09 -5.86098492e-33 7.32623114e-33] [-1.03742353e-09 -6.44708341e-32 -8.49842813e-32] [ 1.17219698e-32 -4.18769607e-28 1.03742353e-09] [ 3.07701708e-32 4.18749094e-28 -1.03742353e-09] [ 4.39573869e-33 4.18734716e-28 -1.03742353e-09] [ 8.79147737e-33 -4.18740302e-28 1.03742353e-09] [-1.03742353e-09 5.86098492e-33 -3.51659095e-32] [ 1.03742353e-09 -1.17219698e-32 -4.83531256e-32] [-3.80964020e-32 -1.03742353e-09 4.18719789e-28] [-9.81714973e-32 1.03742353e-09 -4.18831880e-28] [-3.07701708e-32 4.18734441e-28 -1.03742353e-09] [ 2.93049246e-33 -4.18878035e-28 1.03742353e-09] [-9.15778894e-34 -1.03742353e-09 4.18753490e-28] [-2.05134472e-32 1.03742353e-09 -4.18797447e-28] [ 1.03742353e-09 4.68878793e-32 4.10268944e-32] [-1.03742353e-09 -8.79147737e-33 -8.79147737e-32] [ 4.39573869e-33 4.18722719e-28 -1.03742353e-09] [ 4.68878793e-32 -4.18775468e-28 1.03742353e-09] [-1.03742353e-09 -2.76565226e-32 1.17219698e-32] [ 1.03742353e-09 1.75829547e-32 -1.17219698e-32] [ 5.86098492e-33 1.03742353e-09 -4.18816495e-28] [-4.10268944e-32 -1.03742353e-09 4.18719789e-28] [ 1.03742353e-09 -7.32623115e-33 -4.68878793e-32] [-1.03742353e-09 1.75829547e-32 6.59360803e-33] [ 1.08092952e-42 -4.18734441e-28 1.03742353e-09] [-4.39573869e-33 4.18734441e-28 -1.03742353e-09] [-1.75829547e-32 -1.03742353e-09 4.18828217e-28] [ 2.63744321e-32 1.03742353e-09 -4.18743233e-28] [-2.05134472e-32 4.18775468e-28 -1.03742353e-09] [ 3.22354170e-32 -4.18752024e-28 1.03742353e-09]] stress = [-1.95312542e-11 -1.95312542e-11 -1.95312542e-11 -3.96731972e-29 3.15483342e-35 -3.75137238e-51] energy per atom = -4.7817811579342235 =============================================== 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.