element(s): ['N'] AFLOW prototype label: A_tP4_136_f 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: ['4.2482', '1.3389436', '0.092623864'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:35 -18.755874 5.761483 BFGS: 1 18:00:35 -17.034646 35.814820 BFGS: 2 18:00:35 -19.508301 1.821064 BFGS: 3 18:00:35 -19.518642 0.629674 BFGS: 4 18:00:35 -19.519998 0.021179 BFGS: 5 18:00:35 -19.520000 0.000235 BFGS: 6 18:00:35 -19.520000 0.000000 BFGS: 7 18:00:35 -19.520000 0.000000 Minimization converged after 7 steps. Maximum force component: 2.797762022055395e-13 eV/Angstrom Maximum stress component: 4.098090631974786e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[9.00042152e-02 9.00042152e-02 0.00000000e+00] [9.09995785e-01 9.09995785e-01 8.59098659e-34] [4.09995785e-01 5.90004215e-01 5.00000000e-01] [5.90004215e-01 4.09995785e-01 5.00000000e-01]] cellpar = Cell([[4.321005605658837, 1.9117359693442425e-36, -3.3262255056261213e-60], [-3.999985647811406e-36, 4.321005605658837, -1.3007464293753978e-39], [-7.329170447043804e-44, -1.7121981030818378e-39, 5.688099999999996]]) forces = [[ 2.79776202e-13 2.79776202e-13 -5.45273814e-53] [-2.79776202e-13 -2.79776202e-13 5.45273814e-53] [-2.79776202e-13 2.79776202e-13 -8.42206489e-53] [ 2.79776202e-13 -2.79776202e-13 8.42206489e-53]] stress = [-4.09809063e-15 -4.09809063e-15 -1.79457753e-61 -2.71188890e-38 -5.28042839e-59 5.87002387e-67] energy per atom = -4.88000000300959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0