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_DoShinLee_2009_GaInN__MO_815057898706_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 15:08:54 -15.477389 3.378896 BFGS: 1 15:08:54 -15.251496 9.295004 BFGS: 2 15:08:54 -16.003415 2.801394 BFGS: 3 15:08:54 -16.269600 2.383856 BFGS: 4 15:08:54 -16.516691 2.128595 BFGS: 5 15:08:54 -16.752617 2.046996 BFGS: 6 15:08:54 -17.024670 2.581138 BFGS: 7 15:08:54 -17.408023 1.696233 BFGS: 8 15:08:54 -17.732255 7.541717 BFGS: 9 15:08:55 -19.429579 3.736641 BFGS: 10 15:08:55 -19.496689 1.841915 BFGS: 11 15:08:55 -19.518764 1.581900 BFGS: 12 15:08:55 -19.519370 0.292332 BFGS: 13 15:08:55 -19.520000 0.008120 BFGS: 14 15:08:55 -19.520000 0.000059 BFGS: 15 15:08:55 -19.520000 0.000000 BFGS: 16 15:08:55 -19.520000 0.000000 Minimization converged after 16 steps. Maximum force component: 1.6209256159527285e-14 eV/Angstrom Maximum stress component: 1.9529220762497924e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[8.26003871e-02 8.26003871e-02 1.15732116e-33] [9.17399613e-01 9.17399613e-01 0.00000000e+00] [4.17399613e-01 5.82600387e-01 5.00000000e-01] [5.82600387e-01 4.17399613e-01 5.00000000e-01]] cellpar = Cell([[4.708316060845195, 2.8732201000715228e-34, 1.7255242898769574e-32], [8.828432896882326e-35, 4.708316060845194, 1.1467048759922702e-17], [1.3515978335953658e-32, 1.5593450613311037e-17, 5.824446171949918]]) forces = [[ 1.62092562e-14 1.62092562e-14 3.94774540e-32] [-1.62092562e-14 -1.62092562e-14 -3.94774540e-32] [-1.62092562e-14 1.62092562e-14 3.94774540e-32] [ 1.62092562e-14 -1.62092562e-14 -3.94774540e-32]] stress = [-1.95292208e-16 -1.95292208e-16 -1.74760191e-48 -1.84344820e-32 6.40316602e-49 -2.93126650e-64] energy per atom = -4.879999999999997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0