element(s): ['Ta'] AFLOW prototype label: A_tP4_127_g Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3819', '0.50872368', '0.28968096'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta'] representative atom coordinates = [[0.28968096 0.78968096 0. ]] spacegroup = 127 cell = [[5.3819, 0, 0], [0, 5.3819, 0], [0, 0, 2.7379]] ========================================= Step Time Energy fmax BFGS: 0 17:58:57 -31.775659 0.287121 BFGS: 1 17:58:57 -31.778157 0.228026 BFGS: 2 17:58:57 -31.782311 0.038690 BFGS: 3 17:58:57 -31.782340 0.037608 BFGS: 4 17:58:57 -31.782424 0.018750 BFGS: 5 17:58:57 -31.782440 0.005350 BFGS: 6 17:58:57 -31.782443 0.001359 BFGS: 7 17:58:57 -31.782443 0.001481 BFGS: 8 17:58:57 -31.782443 0.001621 BFGS: 9 17:58:57 -31.782444 0.001991 BFGS: 10 17:58:57 -31.782446 0.003810 BFGS: 11 17:58:57 -31.782449 0.004978 BFGS: 12 17:58:57 -31.782452 0.003880 BFGS: 13 17:58:57 -31.782454 0.001416 BFGS: 14 17:58:57 -31.782454 0.000166 BFGS: 15 17:58:57 -31.782454 0.000005 BFGS: 16 17:58:57 -31.782454 0.000001 BFGS: 17 17:58:57 -31.782454 0.000000 BFGS: 18 17:58:57 -31.782454 0.000000 Minimization converged after 18 steps. Maximum force component: 1.9044141263968596e-13 eV/Angstrom Maximum stress component: 1.6212591748028515e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.90663259e-01 7.90663259e-01 3.95286831e-35] [7.09336741e-01 2.09336741e-01 6.58811385e-36] [2.09336741e-01 2.90663259e-01 4.39207590e-36] [7.90663259e-01 7.09336741e-01 1.31762277e-35]] cellpar = Cell([[5.409106854169668, 6.08483263911073e-37, -4.497440823166413e-33], [6.507583804970979e-37, 5.40910685416967, 1.0014441829257336e-19], [-4.5577246578209824e-33, 5.072109550095268e-20, 2.740631632601366]]) forces = [[ 1.90441413e-13 1.90441413e-13 3.52609758e-33] [-1.90441413e-13 -1.90441413e-13 -3.52558212e-33] [-1.90441413e-13 1.90441413e-13 3.52558212e-33] [ 1.90441413e-13 -1.90441413e-13 -3.52609758e-33]] stress = [ 1.62125917e-11 1.62125917e-11 2.95767679e-12 3.31894047e-27 2.56991664e-44 -2.85329314e-60] energy per atom = -7.945613423221049 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0