element(s): ['Ga'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7854', '2.9018453', '1.1948374', '0.13408348'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.13408348 0.25 ]] spacegroup = 63 cell = [[2.7854, 0, 0], [0, 8.0828, 0], [0, 0, 3.3281]] ========================================= Step Time Energy fmax BFGS: 0 09:42:08 -11.490820 0.581622 BFGS: 1 09:42:08 -11.497270 0.566189 BFGS: 2 09:42:08 -11.531642 0.453762 BFGS: 3 09:42:08 -11.557597 0.302125 BFGS: 4 09:42:08 -11.574051 0.391925 BFGS: 5 09:42:08 -11.581292 0.468643 BFGS: 6 09:42:08 -11.585134 0.459882 BFGS: 7 09:42:08 -11.604051 0.402732 BFGS: 8 09:42:08 -11.621348 0.352408 BFGS: 9 09:42:08 -11.636967 0.303992 BFGS: 10 09:42:08 -11.650768 0.247139 BFGS: 11 09:42:08 -11.662215 0.199009 BFGS: 12 09:42:08 -11.670427 0.166924 BFGS: 13 09:42:08 -11.674235 0.085943 BFGS: 14 09:42:08 -11.674858 0.081706 BFGS: 15 09:42:08 -11.677175 0.084589 BFGS: 16 09:42:08 -11.679435 0.100999 BFGS: 17 09:42:08 -11.681393 0.102856 BFGS: 18 09:42:08 -11.682396 0.092002 BFGS: 19 09:42:08 -11.682697 0.083119 BFGS: 20 09:42:08 -11.682993 0.075721 BFGS: 21 09:42:08 -11.683879 0.097303 BFGS: 22 09:42:08 -11.685535 0.130638 BFGS: 23 09:42:08 -11.687536 0.134002 BFGS: 24 09:42:08 -11.689554 0.120433 BFGS: 25 09:42:08 -11.691584 0.114294 BFGS: 26 09:42:08 -11.693637 0.130322 BFGS: 27 09:42:08 -11.695478 0.155201 BFGS: 28 09:42:08 -11.697139 0.163529 BFGS: 29 09:42:08 -11.700794 0.133009 BFGS: 30 09:42:08 -11.704821 0.079168 BFGS: 31 09:42:08 -11.706356 0.026262 BFGS: 32 09:42:08 -11.706596 0.013350 BFGS: 33 09:42:08 -11.706723 0.004146 BFGS: 34 09:42:08 -11.706736 0.001423 BFGS: 35 09:42:08 -11.706736 0.000090 BFGS: 36 09:42:08 -11.706736 0.000013 BFGS: 37 09:42:08 -11.706736 0.000000 BFGS: 38 09:42:08 -11.706736 0.000000 Minimization converged after 38 steps. Maximum force component: 7.1897526632367525e-09 eV/Angstrom Maximum stress component: 2.521880801550693e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[1.29762821e-34 1.50674726e-01 2.50000000e-01] [1.57360800e-34 8.49325274e-01 7.50000000e-01] [5.00000000e-01 6.50674726e-01 2.50000000e-01] [5.00000000e-01 3.49325274e-01 7.50000000e-01]] cellpar = Cell([[3.008049376563447, -6.917081584537884e-37, 0.0], [-6.19374340309498e-36, 7.006722555435951, 0.0], [0.0, 0.0, 3.3095279398051796]]) forces = [[ 2.31731695e-32 7.18975266e-09 0.00000000e+00] [-9.26926779e-33 -7.18975266e-09 0.00000000e+00] [-6.35553681e-45 7.18975266e-09 0.00000000e+00] [-4.63463389e-33 -7.18975266e-09 0.00000000e+00]] stress = [ 1.67014723e-10 2.09471540e-10 2.52188080e-10 0.00000000e+00 0.00000000e+00 -5.84817793e-34] energy per atom = -2.926684035583736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0