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 15:45:21 -61.752803 0.5819 BFGS: 1 15:45:21 -61.768057 0.5680 BFGS: 2 15:45:21 -61.844889 0.4848 BFGS: 3 15:45:21 -61.899892 0.4028 BFGS: 4 15:45:21 -61.936527 0.3218 BFGS: 5 15:45:21 -61.958526 0.2418 BFGS: 6 15:45:21 -61.970589 0.2264 BFGS: 7 15:45:21 -61.977751 0.2124 BFGS: 8 15:45:21 -61.989995 0.1496 BFGS: 9 15:45:21 -61.999323 0.1292 BFGS: 10 15:45:21 -62.003282 0.1229 BFGS: 11 15:45:21 -62.004424 0.1083 BFGS: 12 15:45:21 -62.005261 0.0953 BFGS: 13 15:45:21 -62.006668 0.0777 BFGS: 14 15:45:21 -62.008571 0.0650 BFGS: 15 15:45:21 -62.010803 0.0975 BFGS: 16 15:45:21 -62.013016 0.1007 BFGS: 17 15:45:21 -62.015016 0.0710 BFGS: 18 15:45:21 -62.016370 0.0384 BFGS: 19 15:45:21 -62.016937 0.0476 BFGS: 20 15:45:21 -62.017171 0.0539 BFGS: 21 15:45:21 -62.017400 0.0573 BFGS: 22 15:45:21 -62.017757 0.0567 BFGS: 23 15:45:21 -62.018253 0.0481 BFGS: 24 15:45:21 -62.018798 0.0386 BFGS: 25 15:45:21 -62.019280 0.0348 BFGS: 26 15:45:21 -62.019657 0.0250 BFGS: 27 15:45:21 -62.019907 0.0163 BFGS: 28 15:45:21 -62.020023 0.0104 BFGS: 29 15:45:21 -62.020072 0.0134 BFGS: 30 15:45:21 -62.020118 0.0132 BFGS: 31 15:45:21 -62.020190 0.0152 BFGS: 32 15:45:21 -62.020278 0.0165 BFGS: 33 15:45:21 -62.020346 0.0152 BFGS: 34 15:45:21 -62.020384 0.0162 BFGS: 35 15:45:21 -62.020412 0.0177 BFGS: 36 15:45:21 -62.020449 0.0181 BFGS: 37 15:45:21 -62.020488 0.0169 BFGS: 38 15:45:21 -62.020517 0.0148 BFGS: 39 15:45:21 -62.020541 0.0127 BFGS: 40 15:45:21 -62.020577 0.0107 BFGS: 41 15:45:21 -62.020653 0.0126 BFGS: 42 15:45:21 -62.020798 0.0136 BFGS: 43 15:45:21 -62.020990 0.0115 BFGS: 44 15:45:21 -62.021120 0.0064 BFGS: 45 15:45:21 -62.021155 0.0028 BFGS: 46 15:45:21 -62.021159 0.0028 BFGS: 47 15:45:21 -62.021160 0.0027 BFGS: 48 15:45:21 -62.021164 0.0021 BFGS: 49 15:45:21 -62.021170 0.0014 BFGS: 50 15:45:21 -62.021174 0.0008 BFGS: 51 15:45:21 -62.021176 0.0003 BFGS: 52 15:45:21 -62.021176 0.0000 BFGS: 53 15:45:21 -62.021176 0.0000 BFGS: 54 15:45:21 -62.021176 0.0000 BFGS: 55 15:45:21 -62.021176 0.0000 BFGS: 56 15:45:21 -62.021176 0.0000 Minimization converged after 56 steps. Maximum force component: 8.40150053278426e-09 eV/Angstrom Maximum stress component: 2.69968900570856e-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, 1.8034084533101412e-36, 0.0], [7.1032019656802264e-37, 7.609957875970341, 0.0], [0.0, 0.0, 4.832487000683491]]) forces = [[-4.30337722e-09 -1.19262109e-45 1.21160646e-09] [ 4.30337722e-09 1.19262109e-45 1.21160646e-09] [ 4.30337722e-09 -4.68999864e-32 -1.21160646e-09] [-4.30337722e-09 -9.37999728e-32 -1.21160646e-09] [ 4.97541815e-09 -3.07109524e-09 -8.26126407e-10] [-4.97541815e-09 3.07109524e-09 -8.26126407e-10] [-4.97541815e-09 -3.07109524e-09 8.26126407e-10] [ 4.97541815e-09 3.07109524e-09 8.26126407e-10] [-4.97541815e-09 3.07109524e-09 8.26126407e-10] [ 4.97541815e-09 -3.07109524e-09 8.26126407e-10] [ 4.97541815e-09 3.07109524e-09 -8.26126407e-10] [-4.97541815e-09 -3.07109524e-09 -8.26126407e-10] [ 8.40150053e-09 2.32835892e-45 -1.29496573e-09] [-8.40150053e-09 1.87599946e-31 -1.29496573e-09] [-8.40150053e-09 -5.62799837e-31 1.29496573e-09] [ 8.40150053e-09 2.32835892e-45 1.29496573e-09]] stress = [-1.21528546e-10 -2.24543438e-10 -2.69968901e-10 0.00000000e+00 0.00000000e+00 -1.73202810e-47] energy per atom = -3.8632843234016314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0