element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 15:18:26 -25.284572 14.648462 BFGS: 1 15:18:26 -29.038789 12.177638 BFGS: 2 15:18:26 -27.221417 11.881916 BFGS: 3 15:18:26 -28.872437 10.691584 BFGS: 4 15:18:26 -30.296838 7.754786 BFGS: 5 15:18:26 -30.831344 3.738654 BFGS: 6 15:18:26 -31.105890 2.772472 BFGS: 7 15:18:26 -31.643378 2.055821 BFGS: 8 15:18:26 -32.064480 2.594951 BFGS: 9 15:18:26 -32.436409 3.349136 BFGS: 10 15:18:26 -32.830211 3.959784 BFGS: 11 15:18:26 -34.836663 18.116026 BFGS: 12 15:18:26 -38.135063 8.610832 BFGS: 13 15:18:26 -38.636884 5.513449 BFGS: 14 15:18:26 -38.978772 7.836004 BFGS: 15 15:18:26 -39.036315 0.487066 BFGS: 16 15:18:26 -39.039890 0.083419 BFGS: 17 15:18:26 -39.040000 0.000451 BFGS: 18 15:18:26 -39.040000 0.000006 BFGS: 19 15:18:26 -39.040000 0.000000 BFGS: 20 15:18:26 -39.040000 0.000000 Minimization converged after 20 steps. Maximum force component: 4.6544050095557554e-10 eV/Angstrom Maximum stress component: 4.6580067713910445e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.05483769 0.05483769 0.05483769] [0.44516231 0.94516231 0.55483769] [0.94516231 0.55483769 0.44516231] [0.55483769 0.44516231 0.94516231] [0.95453482 0.95453482 0.95453482] [0.54546518 0.04546518 0.45453482] [0.04546518 0.45453482 0.54546518] [0.45453482 0.54546518 0.04546518]] cellpar = Cell([6.331676263362075, 6.331676263362075, 6.331676263362075]) forces = [[ 4.65440501e-10 4.65440501e-10 4.65440501e-10] [-4.65440501e-10 -4.65440501e-10 4.65440501e-10] [-4.65440501e-10 4.65440501e-10 -4.65440501e-10] [ 4.65440501e-10 -4.65440501e-10 -4.65440501e-10] [-4.65440501e-10 -4.65440501e-10 -4.65440501e-10] [ 4.65440501e-10 4.65440501e-10 -4.65440501e-10] [ 4.65440501e-10 -4.65440501e-10 4.65440501e-10] [-4.65440501e-10 4.65440501e-10 4.65440501e-10]] stress = [-4.65800677e-12 -4.65800677e-12 -4.65800677e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.879999999999996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0