element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 14:46:37 -152.653929 0.499466 BFGS: 1 14:46:37 -152.677946 0.477223 BFGS: 2 14:46:37 -152.761193 0.315816 BFGS: 3 14:46:38 -152.766900 0.289134 BFGS: 4 14:46:38 -152.785312 0.220124 BFGS: 5 14:46:38 -152.806904 0.232833 BFGS: 6 14:46:38 -152.827212 0.199118 BFGS: 7 14:46:38 -152.842353 0.239356 BFGS: 8 14:46:38 -152.847700 0.269988 BFGS: 9 14:46:38 -152.852210 0.273659 BFGS: 10 14:46:38 -152.856537 0.261910 BFGS: 11 14:46:38 -152.860528 0.245399 BFGS: 12 14:46:38 -152.865389 0.226837 BFGS: 13 14:46:38 -152.872988 0.201302 BFGS: 14 14:46:38 -152.882664 0.204369 BFGS: 15 14:46:38 -152.892374 0.189026 BFGS: 16 14:46:38 -152.901694 0.155783 BFGS: 17 14:46:38 -152.909753 0.110484 BFGS: 18 14:46:38 -152.915411 0.060038 BFGS: 19 14:46:38 -152.917268 0.042256 BFGS: 20 14:46:38 -152.917706 0.042490 BFGS: 21 14:46:38 -152.918842 0.042835 BFGS: 22 14:46:38 -152.919965 0.038190 BFGS: 23 14:46:38 -152.921395 0.036180 BFGS: 24 14:46:38 -152.922101 0.023586 BFGS: 25 14:46:38 -152.922306 0.016196 BFGS: 26 14:46:38 -152.922376 0.014989 BFGS: 27 14:46:38 -152.922501 0.015054 BFGS: 28 14:46:38 -152.922730 0.016439 BFGS: 29 14:46:38 -152.923034 0.015323 BFGS: 30 14:46:38 -152.923236 0.009226 BFGS: 31 14:46:39 -152.923289 0.008455 BFGS: 32 14:46:39 -152.923298 0.007081 BFGS: 33 14:46:39 -152.923304 0.005684 BFGS: 34 14:46:39 -152.923315 0.002910 BFGS: 35 14:46:39 -152.923324 0.002016 BFGS: 36 14:46:39 -152.923328 0.000645 BFGS: 37 14:46:39 -152.923329 0.000189 BFGS: 38 14:46:39 -152.923329 0.000020 BFGS: 39 14:46:39 -152.923329 0.000001 BFGS: 40 14:46:39 -152.923329 0.000000 BFGS: 41 14:46:39 -152.923329 0.000000 BFGS: 42 14:46:39 -152.923329 0.000000 Minimization converged after 42 steps. Maximum force component: 7.625455994099026e-09 eV/Angstrom Maximum stress component: 3.3259162767557575e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032159e-01 6.03032159e-01 7.28020591e-33] [3.96967841e-01 3.96967841e-01 0.00000000e+00] [8.96967841e-01 1.03032159e-01 5.00000000e-01] [1.03032159e-01 8.96967841e-01 5.00000000e-01] [9.30492414e-01 2.58591071e-01 6.25148116e-33] [6.95075860e-02 7.41408929e-01 0.00000000e+00] [2.41408929e-01 4.30492414e-01 5.00000000e-01] [7.58591071e-01 5.69507586e-01 5.00000000e-01] [5.69507586e-01 7.58591071e-01 5.00000000e-01] [4.30492414e-01 2.41408929e-01 5.00000000e-01] [2.58591071e-01 9.30492414e-01 0.00000000e+00] [7.41408929e-01 6.95075860e-02 0.00000000e+00] [8.75521302e-01 5.35632688e-01 0.00000000e+00] [1.24478698e-01 4.64367312e-01 4.43142968e-33] [9.64367312e-01 3.75521302e-01 5.00000000e-01] [3.56326875e-02 6.24478698e-01 5.00000000e-01] [6.24478698e-01 3.56326875e-02 5.00000000e-01] [3.75521302e-01 9.64367312e-01 5.00000000e-01] [5.35632688e-01 8.75521302e-01 8.86285936e-33] [4.64367312e-01 1.24478698e-01 0.00000000e+00]] cellpar = Cell([[10.395886145874252, 1.4489027376526437e-35, -8.20366060492521e-32], [9.257274673046055e-36, 10.395886145874254, -7.200921744864343e-18], [4.719738454416624e-33, -2.9125528116700754e-18, 4.867597350281069]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.28125865e-10 -3.28125865e-10 2.27283047e-28] [ 3.28125865e-10 3.28125865e-10 -2.27283047e-28] [ 3.28125865e-10 -3.28125865e-10 2.27283047e-28] [-3.28125865e-10 3.28125865e-10 -2.27283047e-28] [ 9.66553907e-11 4.36775825e-09 -3.02541649e-27] [-9.66553907e-11 -4.36775825e-09 3.02541649e-27] [-4.36775825e-09 9.66553907e-11 -6.69503200e-29] [ 4.36775825e-09 -9.66553907e-11 6.69503200e-29] [-9.66553907e-11 4.36775825e-09 -3.02541649e-27] [ 9.66553907e-11 -4.36775825e-09 3.02541649e-27] [ 4.36775825e-09 9.66553907e-11 -6.69503200e-29] [-4.36775825e-09 -9.66553907e-11 6.69503200e-29] [ 7.62545599e-09 -2.63216264e-09 1.82322093e-27] [-7.62545599e-09 2.63216264e-09 -1.82322093e-27] [ 2.63216264e-09 7.62545599e-09 -5.28192702e-27] [-2.63216264e-09 -7.62545599e-09 5.28192702e-27] [-7.62545599e-09 -2.63216264e-09 1.82322093e-27] [ 7.62545599e-09 2.63216264e-09 -1.82322093e-27] [-2.63216264e-09 7.62545599e-09 -5.28192702e-27] [ 2.63216264e-09 -7.62545599e-09 5.28192702e-27]] stress = [-1.08458427e-10 -1.08458427e-10 -3.32591628e-10 -4.89663926e-26 3.44636331e-44 3.84170849e-60] energy per atom = -6.951060405514952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0