element(s): ['Ni', 'Ti'] AFLOW prototype label: A3B_hP16_194_gh_ac Parameter names: ['a', 'c/a', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.084', '1.6342054', '0.82746992'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.5 0. 0. ] [0.82746992 0.65493984 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]] ========================================= Step Time Energy fmax BFGS: 0 15:55:46 -74.048213 0.645051 BFGS: 1 15:55:46 -74.067628 0.626352 BFGS: 2 15:55:46 -74.151495 0.524114 BFGS: 3 15:55:46 -74.209261 0.422937 BFGS: 4 15:55:46 -74.248691 0.322781 BFGS: 5 15:55:47 -74.275233 0.284417 BFGS: 6 15:55:47 -74.292979 0.273890 BFGS: 7 15:55:47 -74.304031 0.208084 BFGS: 8 15:55:47 -74.310547 0.113302 BFGS: 9 15:55:47 -74.313723 0.031494 BFGS: 10 15:55:47 -74.314118 0.015780 BFGS: 11 15:55:47 -74.314152 0.018902 BFGS: 12 15:55:47 -74.314164 0.020149 BFGS: 13 15:55:47 -74.314208 0.022028 BFGS: 14 15:55:47 -74.314283 0.021724 BFGS: 15 15:55:47 -74.314399 0.016310 BFGS: 16 15:55:47 -74.314485 0.006955 BFGS: 17 15:55:47 -74.314512 0.001697 BFGS: 18 15:55:47 -74.314515 0.000222 BFGS: 19 15:55:47 -74.314515 0.000030 BFGS: 20 15:55:48 -74.314515 0.000001 BFGS: 21 15:55:48 -74.314515 0.000000 BFGS: 22 15:55:48 -74.314515 0.000000 Minimization converged after 22 steps. Maximum force component: 3.1405470529475473e-11 eV/Angstrom Maximum stress component: 2.312323714700719e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [8.59200984e-17 5.00000000e-01 2.46278195e-54] [5.00000000e-01 5.00000000e-01 2.46278195e-54] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [8.59200984e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.28764020e-01 6.57528040e-01 2.50000000e-01] [3.42471960e-01 1.71235980e-01 2.50000000e-01] [8.28764020e-01 1.71235980e-01 2.50000000e-01] [1.71235980e-01 3.42471960e-01 7.50000000e-01] [6.57528040e-01 8.28764020e-01 7.50000000e-01] [1.71235980e-01 8.28764020e-01 7.50000000e-01] [8.73503560e-17 5.73225992e-50 1.36711862e-70] [8.73503560e-17 4.93175878e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.168630134082676, 8.358778514022116e-18, 9.068608449769896e-38], [-2.584315067041338, 4.476164998881367, 1.0720650111821347e-37], [-6.0935531857736884e-37, -9.948747010260368e-37, 8.478612677035372]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.82841748e-27 3.14054705e-11 6.53168562e-33] [-2.71979353e-11 -1.57027353e-11 -4.35445708e-33] [ 2.71979353e-11 -1.57027353e-11 1.74178283e-32] [ 7.40824393e-28 -3.14054705e-11 4.35445708e-33] [ 2.71979353e-11 1.57027353e-11 1.01235644e-48] [-2.71979353e-11 1.57027353e-11 -1.30633712e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.06180475e-31 -3.67819956e-32 6.09441624e-70] [-1.06180475e-31 3.67819956e-32 -6.09441624e-70]] stress = [ 2.31232371e-11 2.31232371e-11 -6.86155374e-12 1.08556098e-33 -3.69896619e-34 2.58558306e-27] energy per atom = -4.644657176986592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0