element(s): ['In', 'N'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5621', '1.6200837', '0.99844112', '0.37655888'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.49844112] [0.33333333 0.66666667 0.87655888]] spacegroup = 186 cell = [[3.5621, 0, 0], [-1.78105, 3.0848690908205, 0], [0, 0, 5.7709]] ========================================= Step Time Energy fmax BFGS: 0 15:46:30 -14.084662 0.6193 BFGS: 1 15:46:30 -14.100116 0.5045 BFGS: 2 15:46:30 -14.116447 0.2265 BFGS: 3 15:46:30 -14.119307 0.0903 BFGS: 4 15:46:30 -14.119482 0.0539 BFGS: 5 15:46:30 -14.119549 0.0362 BFGS: 6 15:46:30 -14.119722 0.0505 BFGS: 7 15:46:30 -14.119888 0.0497 BFGS: 8 15:46:30 -14.119985 0.0230 BFGS: 9 15:46:30 -14.119999 0.0048 BFGS: 10 15:46:30 -14.120000 0.0004 BFGS: 11 15:46:30 -14.120000 0.0000 BFGS: 12 15:46:30 -14.120000 0.0000 BFGS: 13 15:46:30 -14.120000 0.0000 BFGS: 14 15:46:30 -14.120000 0.0000 Minimization converged after 14 steps. Maximum force component: 5.58794198413093e-10 eV/Angstrom Maximum stress component: 3.451332571462083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 4.88498131e-15] [3.33333330e-01 6.66666670e-01 8.75000000e-01] [6.66666663e-01 3.33333337e-01 3.75000000e-01]] cellpar = Cell([[3.521386478921902, -1.303132716853232e-18, 2.406038533151336e-37], [-1.760693239460951, 3.0496101472894024, -3.218268420609749e-37], [-1.7469167164903846e-35, 1.1874632677927447e-35, 5.750400040257024]]) forces = [[ 1.69756351e-45 -1.15391552e-45 -5.58794198e-10] [ 1.69756351e-45 -1.15391552e-45 -5.58794198e-10] [ 9.25961375e-31 1.15357286e-45 5.58794198e-10] [ 2.31490344e-31 4.00953037e-31 5.58794198e-10]] stress = [ 9.44956312e-12 9.44956312e-12 -3.45133257e-11 -9.37166625e-34 -1.62322021e-33 -1.99958604e-27] energy per atom = -3.5300000001319622 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0