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 19:53:54 -29.218159 4.167899 BFGS: 1 19:53:54 -29.156899 2.156174 BFGS: 2 19:53:54 -29.306950 1.410314 BFGS: 3 19:53:54 -29.211701 4.553402 BFGS: 4 19:53:54 -29.357710 0.883180 BFGS: 5 19:53:54 -29.370429 0.543950 BFGS: 6 19:53:54 -29.375293 0.242612 BFGS: 7 19:53:54 -29.376338 0.140864 BFGS: 8 19:53:54 -29.377608 0.010578 BFGS: 9 19:53:54 -29.377612 0.006685 BFGS: 10 19:53:54 -29.377614 0.005522 BFGS: 11 19:53:54 -29.377616 0.003546 BFGS: 12 19:53:55 -29.377616 0.001410 BFGS: 13 19:53:55 -29.377616 0.000194 BFGS: 14 19:53:55 -29.377616 0.000008 BFGS: 15 19:53:55 -29.377616 0.000000 BFGS: 16 19:53:55 -29.377616 0.000000 BFGS: 17 19:53:55 -29.377616 0.000000 Minimization converged after 17 steps. Maximum force component: 4.3528624801836285e-10 eV/Angstrom Maximum stress component: 8.420790529479378e-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([[2.5135416583525365, -1.3426091843535302e-18, 4.546960383166959e-37], [-1.2567708291762683, 2.1767909296037624, 1.627935151242178e-36], [6.1637203293796336e-37, -2.333001081709009e-35, 4.12637318458736]]) forces = [[-1.65236229e-31 2.46114363e-45 -4.35286248e-10] [-6.40290387e-31 7.15493860e-32 -4.35286248e-10] [ 6.50203599e-47 -2.46105537e-45 4.35286248e-10] [ 1.44581700e-31 2.14648158e-31 4.35286248e-10]] stress = [-3.43067701e-11 -3.43067701e-11 8.42079053e-11 1.37225631e-33 2.37681766e-33 1.49309746e-26] energy per atom = -7.344404039320525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0