element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 16:26:51 -61.752803 0.581904 BFGS: 1 16:26:51 -61.768057 0.567977 BFGS: 2 16:26:51 -61.844889 0.484765 BFGS: 3 16:26:51 -61.899892 0.402751 BFGS: 4 16:26:52 -61.936527 0.321829 BFGS: 5 16:26:52 -61.958526 0.241808 BFGS: 6 16:26:52 -61.970589 0.226428 BFGS: 7 16:26:52 -61.977751 0.212431 BFGS: 8 16:26:52 -61.989995 0.149626 BFGS: 9 16:26:52 -61.999323 0.129163 BFGS: 10 16:26:52 -62.003282 0.122854 BFGS: 11 16:26:52 -62.004424 0.108259 BFGS: 12 16:26:52 -62.005261 0.095335 BFGS: 13 16:26:52 -62.006668 0.077663 BFGS: 14 16:26:52 -62.008571 0.065042 BFGS: 15 16:26:52 -62.010803 0.097479 BFGS: 16 16:26:52 -62.013016 0.100667 BFGS: 17 16:26:52 -62.015016 0.071040 BFGS: 18 16:26:52 -62.016370 0.038430 BFGS: 19 16:26:52 -62.016937 0.047624 BFGS: 20 16:26:52 -62.017171 0.053905 BFGS: 21 16:26:52 -62.017400 0.057327 BFGS: 22 16:26:52 -62.017757 0.056673 BFGS: 23 16:26:52 -62.018253 0.048127 BFGS: 24 16:26:52 -62.018798 0.038589 BFGS: 25 16:26:52 -62.019280 0.034758 BFGS: 26 16:26:52 -62.019657 0.024972 BFGS: 27 16:26:52 -62.019907 0.016252 BFGS: 28 16:26:52 -62.020023 0.010398 BFGS: 29 16:26:52 -62.020072 0.013358 BFGS: 30 16:26:52 -62.020118 0.013191 BFGS: 31 16:26:53 -62.020190 0.015163 BFGS: 32 16:26:53 -62.020278 0.016511 BFGS: 33 16:26:53 -62.020346 0.015240 BFGS: 34 16:26:53 -62.020384 0.016188 BFGS: 35 16:26:53 -62.020412 0.017682 BFGS: 36 16:26:54 -62.020449 0.018101 BFGS: 37 16:26:54 -62.020488 0.016940 BFGS: 38 16:26:54 -62.020517 0.014790 BFGS: 39 16:26:54 -62.020541 0.012740 BFGS: 40 16:26:55 -62.020577 0.010714 BFGS: 41 16:26:55 -62.020653 0.012563 BFGS: 42 16:26:55 -62.020798 0.013596 BFGS: 43 16:26:55 -62.020990 0.011534 BFGS: 44 16:26:55 -62.021120 0.006390 BFGS: 45 16:26:55 -62.021155 0.002781 BFGS: 46 16:26:56 -62.021159 0.002813 BFGS: 47 16:26:56 -62.021160 0.002672 BFGS: 48 16:26:56 -62.021164 0.002128 BFGS: 49 16:26:56 -62.021170 0.001437 BFGS: 50 16:26:56 -62.021174 0.000828 BFGS: 51 16:26:57 -62.021176 0.000264 BFGS: 52 16:26:57 -62.021176 0.000046 BFGS: 53 16:26:57 -62.021176 0.000005 BFGS: 54 16:26:57 -62.021176 0.000000 BFGS: 55 16:26:58 -62.021176 0.000000 BFGS: 56 16:26:58 -62.021176 0.000000 Minimization converged after 56 steps. Maximum force component: 8.401504618562857e-09 eV/Angstrom Maximum stress component: 2.69968837475825e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.01479162 0.25 0.40321558] [0.48520838 0.75 0.90321558] [0.98520838 0.75 0.59678442] [0.51479162 0.25 0.09678442] [0.82146874 0.95039878 0.12165202] [0.67853126 0.04960122 0.62165202] [0.17853126 0.45039878 0.87834798] [0.32146874 0.54960122 0.37834798] [0.17853126 0.04960122 0.87834798] [0.32146874 0.95039878 0.37834798] [0.82146874 0.54960122 0.12165202] [0.67853126 0.45039878 0.62165202] [0.37684609 0.25 0.58184066] [0.12315391 0.75 0.08184066] [0.62315391 0.75 0.41815934] [0.87684609 0.25 0.91815934]] cellpar = Cell([[6.507303047525604, -1.0146734258879535e-36, 0.0], [-2.5399204853179255e-36, 7.60995787597034, 0.0], [0.0, 0.0, 4.832487000683491]]) forces = [[-4.30337958e-09 -1.40699959e-31 1.21160783e-09] [ 4.30337958e-09 -1.87599946e-31 1.21160783e-09] [ 4.30337958e-09 -1.87599946e-31 -1.21160783e-09] [-4.30337958e-09 4.68999864e-32 -1.21160783e-09] [ 4.97541667e-09 -3.07110042e-09 -8.26124166e-10] [-4.97541667e-09 3.07110042e-09 -8.26124166e-10] [-4.97541667e-09 -3.07110042e-09 8.26124166e-10] [ 4.97541667e-09 3.07110042e-09 8.26124166e-10] [-4.97541667e-09 3.07110042e-09 8.26124166e-10] [ 4.97541667e-09 -3.07110042e-09 8.26124166e-10] [ 4.97541667e-09 3.07110042e-09 -8.26124166e-10] [-4.97541667e-09 -3.07110042e-09 -8.26124166e-10] [ 8.40150462e-09 6.56599810e-31 -1.29496144e-09] [-8.40150462e-09 1.31003327e-45 -1.29496144e-09] [-8.40150462e-09 1.31003327e-45 1.29496144e-09] [ 8.40150462e-09 9.37999728e-32 1.29496144e-09]] stress = [-1.21528556e-10 -2.24543537e-10 -2.69968837e-10 0.00000000e+00 0.00000000e+00 -1.99125629e-33] energy per atom = -3.8632843234016288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0