element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 16:41:30 -23.805029 0.4575 BFGS: 1 16:41:30 -23.810093 0.4531 BFGS: 2 16:41:30 -23.841908 0.4152 BFGS: 3 16:41:30 -23.863772 0.3728 BFGS: 4 16:41:30 -23.878268 0.3263 BFGS: 5 16:41:30 -23.888662 0.2755 BFGS: 6 16:41:30 -23.898126 0.2648 BFGS: 7 16:41:30 -23.908310 0.3091 BFGS: 8 16:41:30 -23.919280 0.3389 BFGS: 9 16:41:30 -23.929961 0.3489 BFGS: 10 16:41:30 -23.937209 0.3266 BFGS: 11 16:41:30 -23.942744 0.2896 BFGS: 12 16:41:30 -23.955488 0.2103 BFGS: 13 16:41:30 -23.968840 0.2329 BFGS: 14 16:41:30 -23.982685 0.2257 BFGS: 15 16:41:30 -23.996475 0.1936 BFGS: 16 16:41:30 -24.008971 0.1318 BFGS: 17 16:41:30 -24.016113 0.0874 BFGS: 18 16:41:30 -24.017941 0.0778 BFGS: 19 16:41:30 -24.019073 0.0693 BFGS: 20 16:41:30 -24.020112 0.0830 BFGS: 21 16:41:30 -24.022571 0.0968 BFGS: 22 16:41:30 -24.025688 0.0904 BFGS: 23 16:41:30 -24.028008 0.0587 BFGS: 24 16:41:30 -24.028617 0.0338 BFGS: 25 16:41:30 -24.028735 0.0431 BFGS: 26 16:41:30 -24.028804 0.0460 BFGS: 27 16:41:30 -24.029012 0.0495 BFGS: 28 16:41:30 -24.029424 0.0498 BFGS: 29 16:41:30 -24.030144 0.0408 BFGS: 30 16:41:30 -24.030858 0.0221 BFGS: 31 16:41:30 -24.031185 0.0097 BFGS: 32 16:41:30 -24.031235 0.0018 BFGS: 33 16:41:30 -24.031238 0.0002 BFGS: 34 16:41:30 -24.031238 0.0000 BFGS: 35 16:41:30 -24.031238 0.0000 BFGS: 36 16:41:30 -24.031238 0.0000 BFGS: 37 16:41:30 -24.031238 0.0000 BFGS: 38 16:41:30 -24.031238 0.0000 Minimization converged after 38 steps. Maximum force component: 4.6237562433340545e-10 eV/Angstrom Maximum stress component: 4.189036719327591e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[9.02780235e-36 8.33142286e-01 6.55742814e-02] [2.36641653e-36 6.66857714e-01 5.65574281e-01] [0.00000000e+00 3.33142286e-01 4.34425719e-01] [0.00000000e+00 1.66857714e-01 9.34425719e-01] [5.00000000e-01 3.33142286e-01 6.55742814e-02] [5.00000000e-01 1.66857714e-01 5.65574281e-01] [5.00000000e-01 8.33142286e-01 4.34425719e-01] [5.00000000e-01 6.66857714e-01 9.34425719e-01]] cellpar = Cell([[4.515679674111795, -1.6900366105106964e-36, 0.0], [2.680710514873091e-38, 7.015440864515399, 0.0], [0.0, 0.0, 4.822828158265889]]) forces = [[ 1.43781960e-48 3.76278541e-10 4.62375624e-10] [-1.43781960e-48 -3.76278541e-10 4.62375624e-10] [ 1.39150123e-32 3.76278541e-10 -4.62375624e-10] [-2.78300247e-32 -3.76278541e-10 -4.62375624e-10] [ 1.39150123e-32 3.76278541e-10 4.62375624e-10] [-1.39150123e-32 -3.76278541e-10 4.62375624e-10] [ 1.39150123e-32 3.76278541e-10 -4.62375624e-10] [-2.78300247e-32 -3.76278541e-10 -4.62375624e-10]] stress = [-2.09579107e-11 4.18903672e-11 -3.34005287e-12 0.00000000e+00 0.00000000e+00 -9.72707743e-35] energy per atom = -3.003904701584879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0