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_KimLee_2008_TiN__MO_070542625990_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 17:00:16 -18.578516 3.983628 BFGS: 1 17:00:16 -15.693849 39.790601 BFGS: 2 17:00:16 -18.652180 1.663463 BFGS: 3 17:00:16 -18.682659 0.778518 BFGS: 4 17:00:16 -18.765092 1.423514 BFGS: 5 17:00:16 -18.826313 2.771903 BFGS: 6 17:00:16 -18.883541 3.520734 BFGS: 7 17:00:16 -18.940519 3.855666 BFGS: 8 17:00:16 -18.997101 3.895962 BFGS: 9 17:00:16 -19.051952 3.732860 BFGS: 10 17:00:16 -19.103524 3.446666 BFGS: 11 17:00:16 -19.150650 3.105955 BFGS: 12 17:00:16 -19.192815 2.761339 BFGS: 13 17:00:16 -19.230089 2.442992 BFGS: 14 17:00:16 -19.262884 2.163958 BFGS: 15 17:00:16 -19.291733 1.925918 BFGS: 16 17:00:16 -19.317161 1.724705 BFGS: 17 17:00:16 -19.339633 1.554096 BFGS: 18 17:00:16 -19.359540 1.407936 BFGS: 19 17:00:16 -19.377209 1.281010 BFGS: 20 17:00:16 -19.392943 1.170336 BFGS: 21 17:00:16 -19.407432 1.051392 BFGS: 22 17:00:16 -19.462518 1.138586 BFGS: 23 17:00:16 -19.504784 1.333013 BFGS: 24 17:00:16 -19.508664 0.067888 BFGS: 25 17:00:16 -19.508686 0.016772 BFGS: 26 17:00:16 -19.508723 0.047854 BFGS: 27 17:00:16 -19.508832 0.157571 BFGS: 28 17:00:16 -19.509081 0.316787 BFGS: 29 17:00:16 -19.509603 0.533687 BFGS: 30 17:00:16 -19.510380 0.696362 BFGS: 31 17:00:16 -19.511742 0.713084 BFGS: 32 17:00:16 -19.517181 0.564375 BFGS: 33 17:00:16 -19.519613 0.441842 BFGS: 34 17:00:16 -19.519886 0.239516 BFGS: 35 17:00:16 -19.520000 0.001308 BFGS: 36 17:00:16 -19.520000 0.000004 BFGS: 37 17:00:16 -19.520000 0.000000 Minimization converged after 37 steps. Maximum force component: 3.4640068591329516e-11 eV/Angstrom Maximum stress component: 2.7897064296691486e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[6.92802643e-02 6.92802643e-02 5.52969984e-33] [9.30719736e-01 9.30719736e-01 0.00000000e+00] [4.30719736e-01 5.69280264e-01 5.00000000e-01] [5.69280264e-01 4.30719736e-01 5.00000000e-01]] cellpar = Cell([[5.613557449448459, 1.3099065568222947e-34, 1.051296747727201e-31], [7.376161667680433e-35, 5.613557449448458, 8.51284080860385e-17], [1.9012370820969164e-32, 1.0567359728530456e-16, 6.129874674152417]]) forces = [[ 3.46400686e-11 3.46400686e-11 5.25309293e-28] [-3.46400686e-11 -3.46400686e-11 -5.25309293e-28] [-3.46400686e-11 3.46400686e-11 5.25309293e-28] [ 3.46400686e-11 -3.46400686e-11 -5.25309293e-28]] stress = [-2.78970643e-13 -2.78970643e-13 -3.51057857e-44 -9.87996645e-29 9.05976245e-46 4.86864082e-62] energy per atom = -4.880000013373637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0