element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 14:30:34 -29.218159 4.167899 BFGS: 1 14:30:34 -29.156899 2.156174 BFGS: 2 14:30:34 -29.306950 1.410314 BFGS: 3 14:30:34 -29.211701 4.553402 BFGS: 4 14:30:34 -29.357710 0.883180 BFGS: 5 14:30:34 -29.370429 0.543950 BFGS: 6 14:30:34 -29.375293 0.242612 BFGS: 7 14:30:34 -29.376338 0.140864 BFGS: 8 14:30:34 -29.377608 0.010578 BFGS: 9 14:30:34 -29.377612 0.006685 BFGS: 10 14:30:34 -29.377614 0.005522 BFGS: 11 14:30:34 -29.377616 0.003546 BFGS: 12 14:30:34 -29.377616 0.001410 BFGS: 13 14:30:34 -29.377616 0.000194 BFGS: 14 14:30:34 -29.377616 0.000008 BFGS: 15 14:30:34 -29.377616 0.000000 BFGS: 16 14:30:34 -29.377616 0.000000 BFGS: 17 14:30:34 -29.377616 0.000000 Minimization converged after 17 steps. Maximum force component: 4.3526330456566953e-10 eV/Angstrom Maximum stress component: 8.420671527472164e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.06910118] [0.66666666 0.33333334 0.56910118] [0.66666666 0.33333334 0.93089882] [0.33333333 0.66666667 0.43089882]] cellpar = Cell([[2.513541658352538, 4.028178234872434e-20, 9.169281992431783e-37], [-1.256770829176269, 2.176790929603764, 2.0446454204723247e-37], [7.558887570591584e-36, 5.918019058767537e-35, 4.126373184587361]]) forces = [[ 1.44581700e-31 -1.07324079e-31 -4.35263305e-10] [-1.44581700e-31 1.07324079e-31 -4.35263305e-10] [-1.44581700e-31 1.07324079e-31 4.35263305e-10] [ 1.44581700e-31 -1.07324079e-31 4.35263305e-10]] stress = [-3.42977915e-11 -3.42977915e-11 8.42067153e-11 -9.14837543e-34 -1.58454511e-33 6.72202693e-27] energy per atom = -7.344404039320529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0