element(s): ['N'] 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: ['4.2753', '1.6578954', '0.32853587'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:36:25 -18.003926 4.457473 BFGS: 1 15:36:25 -15.186694 38.223846 BFGS: 2 15:36:25 -18.141039 1.454207 BFGS: 3 15:36:25 -18.209977 1.774604 BFGS: 4 15:36:25 -18.558021 8.182363 BFGS: 5 15:36:25 -18.937414 15.550437 BFGS: 6 15:36:25 -19.501774 2.443891 BFGS: 7 15:36:25 -19.519360 0.447794 BFGS: 8 15:36:25 -19.519999 0.017428 BFGS: 9 15:36:25 -19.520000 0.000133 BFGS: 10 15:36:25 -19.520000 0.000000 BFGS: 11 15:36:25 -19.520000 0.000000 Minimization converged after 11 steps. Maximum force component: 3.9790393202565615e-13 eV/Angstrom Maximum stress component: 7.276202011063585e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.32457765] [0.66666666 0.33333334 0.82457765] [0.66666666 0.33333334 0.67542235] [0.33333333 0.66666667 0.17542235]] cellpar = Cell([[4.340160292920313, 1.242284516079102e-18, 2.605958866083167e-35], [-2.1700801464601565, 3.7586890701655022, -1.6915967617127864e-35], [-5.320939756718138e-35, -1.804667196555367e-34, 7.374863404863452]]) forces = [[-8.61883913e-45 -6.15462301e-45 3.97903932e-13] [-4.56426583e-45 -2.64325953e-45 3.97903932e-13] [ 4.56426583e-45 2.64325953e-45 -3.97903932e-13] [ 8.61883913e-45 6.15462301e-45 -3.97903932e-13]] stress = [-7.45443048e-46 -7.45443048e-46 -7.27620201e-15 1.18074515e-46 8.76302888e-50 3.20251709e-61] energy per atom = -4.880000003009592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0