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_ParkFellingerLenosky_2012_Ta__MO_105449194206_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 -28.504183 0.770495 BFGS: 1 17:58:58 -28.523368 0.817166 BFGS: 2 17:58:58 -28.625478 0.810850 BFGS: 3 17:58:58 -28.717858 0.591432 BFGS: 4 17:58:58 -28.758368 0.143678 BFGS: 5 17:58:58 -28.759750 0.138741 BFGS: 6 17:58:58 -28.766036 0.129081 BFGS: 7 17:58:58 -28.773926 0.183761 BFGS: 8 17:58:58 -28.778586 0.132016 BFGS: 9 17:58:58 -28.779619 0.090990 BFGS: 10 17:58:58 -28.780077 0.108536 BFGS: 11 17:58:58 -28.780508 0.095260 BFGS: 12 17:58:58 -28.780962 0.044180 BFGS: 13 17:58:58 -28.781079 0.013614 BFGS: 14 17:58:58 -28.781093 0.002147 BFGS: 15 17:58:58 -28.781094 0.000123 BFGS: 16 17:58:58 -28.781094 0.000011 BFGS: 17 17:58:58 -28.781094 0.000000 BFGS: 18 17:58:58 -28.781094 0.000000 BFGS: 19 17:58:58 -28.781094 0.000000 Minimization converged after 19 steps. Maximum force component: 2.2914746250664314e-10 eV/Angstrom Maximum stress component: 1.2797754126155562e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.30179663 0.80179663 0. ] [0.69820337 0.19820337 0. ] [0.19820337 0.30179663 0. ] [0.80179663 0.69820337 0. ]] cellpar = Cell([[5.592356085102376, -1.275705647269185e-35, 2.726290720379517e-34], [-6.006283249603007e-36, 5.592356085102377, 1.523605185493365e-18], [-3.5268852535947764e-32, 7.671796841749392e-19, 2.8111102868506306]]) forces = [[-2.29147463e-10 -2.29147463e-10 -6.24296348e-29] [ 2.29147463e-10 2.29147463e-10 6.24296290e-29] [ 2.29147463e-10 -2.29147463e-10 -6.24293641e-29] [-2.29147463e-10 2.29147463e-10 6.24301762e-29]] stress = [ 2.94949721e-11 2.94949721e-11 1.27977541e-10 3.59667105e-26 -3.56569116e-44 -9.98946512e-60] energy per atom = -7.195273476920486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0