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_001 ==== 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 09:58:01 -18.755874 5.761483 BFGS: 1 09:58:01 -17.034646 35.814820 BFGS: 2 09:58:01 -19.508301 1.821064 BFGS: 3 09:58:01 -19.518642 0.629674 BFGS: 4 09:58:01 -19.519998 0.021179 BFGS: 5 09:58:01 -19.520000 0.000235 BFGS: 6 09:58:01 -19.520000 0.000000 BFGS: 7 09:58:01 -19.520000 0.000000 Minimization converged after 7 steps. Maximum force component: 2.7977620220553965e-13 eV/Angstrom Maximum stress component: 4.098090631974795e-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 8.59098108e-34] [4.09995785e-01 5.90004215e-01 5.00000000e-01] [5.90004215e-01 4.09995785e-01 5.00000000e-01]] cellpar = Cell([[4.321005605658837, 1.9117362184056763e-36, -1.4298714012675184e-59], [-3.9999856063007976e-36, 4.321005605658837, -5.17598493623833e-39], [5.967063215305474e-44, -6.813663739863362e-39, 5.688099999999996]]) forces = [[ 2.79776202e-13 2.79776202e-13 -9.75882109e-53] [-2.79776202e-13 -2.79776202e-13 9.75882109e-53] [-2.79776202e-13 2.79776202e-13 -9.75882109e-53] [ 2.79776202e-13 -2.79776202e-13 9.75882109e-53]] stress = [-4.09809063e-15 -4.09809063e-15 -5.31543042e-61 4.66723854e-38 4.29907454e-59 9.35961389e-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