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_002 ==== 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 16:37:04 -11.490820 0.5816 BFGS: 1 16:37:04 -11.497270 0.5662 BFGS: 2 16:37:04 -11.531642 0.4538 BFGS: 3 16:37:04 -11.557597 0.3021 BFGS: 4 16:37:04 -11.574051 0.3919 BFGS: 5 16:37:04 -11.581292 0.4686 BFGS: 6 16:37:04 -11.585134 0.4599 BFGS: 7 16:37:04 -11.604051 0.4027 BFGS: 8 16:37:04 -11.621348 0.3524 BFGS: 9 16:37:04 -11.636967 0.3040 BFGS: 10 16:37:04 -11.650768 0.2471 BFGS: 11 16:37:04 -11.662215 0.1990 BFGS: 12 16:37:04 -11.670427 0.1669 BFGS: 13 16:37:04 -11.674235 0.0859 BFGS: 14 16:37:04 -11.674858 0.0817 BFGS: 15 16:37:04 -11.677175 0.0846 BFGS: 16 16:37:04 -11.679435 0.1010 BFGS: 17 16:37:04 -11.681393 0.1029 BFGS: 18 16:37:04 -11.682396 0.0920 BFGS: 19 16:37:04 -11.682697 0.0831 BFGS: 20 16:37:04 -11.682993 0.0757 BFGS: 21 16:37:04 -11.683879 0.0973 BFGS: 22 16:37:04 -11.685535 0.1306 BFGS: 23 16:37:04 -11.687536 0.1340 BFGS: 24 16:37:04 -11.689554 0.1204 BFGS: 25 16:37:04 -11.691584 0.1143 BFGS: 26 16:37:04 -11.693637 0.1303 BFGS: 27 16:37:04 -11.695478 0.1552 BFGS: 28 16:37:04 -11.697139 0.1635 BFGS: 29 16:37:04 -11.700794 0.1330 BFGS: 30 16:37:04 -11.704821 0.0792 BFGS: 31 16:37:04 -11.706356 0.0263 BFGS: 32 16:37:04 -11.706596 0.0133 BFGS: 33 16:37:04 -11.706723 0.0041 BFGS: 34 16:37:04 -11.706736 0.0014 BFGS: 35 16:37:04 -11.706736 0.0001 BFGS: 36 16:37:04 -11.706736 0.0000 BFGS: 37 16:37:04 -11.706736 0.0000 BFGS: 38 16:37:04 -11.706736 0.0000 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