element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 16:39:50 -23.726872 0.5555 BFGS: 1 16:39:50 -23.737516 0.5537 BFGS: 2 16:39:50 -23.787466 0.5328 BFGS: 3 16:39:50 -23.816294 0.5023 BFGS: 4 16:39:50 -23.833281 0.4638 BFGS: 5 16:39:50 -23.847777 0.4176 BFGS: 6 16:39:50 -23.863854 0.3638 BFGS: 7 16:39:50 -23.881610 0.3586 BFGS: 8 16:39:50 -23.899907 0.3815 BFGS: 9 16:39:50 -23.917085 0.3902 BFGS: 10 16:39:50 -23.931246 0.3827 BFGS: 11 16:39:50 -23.940671 0.3492 BFGS: 12 16:39:50 -23.945292 0.3159 BFGS: 13 16:39:50 -23.961167 0.2006 BFGS: 14 16:39:50 -23.975255 0.2279 BFGS: 15 16:39:50 -23.989373 0.2181 BFGS: 16 16:39:50 -24.003209 0.1853 BFGS: 17 16:39:50 -24.015727 0.1332 BFGS: 18 16:39:50 -24.023752 0.0724 BFGS: 19 16:39:50 -24.026903 0.0415 BFGS: 20 16:39:50 -24.027230 0.0238 BFGS: 21 16:39:50 -24.027333 0.0164 BFGS: 22 16:39:50 -24.027374 0.0190 BFGS: 23 16:39:50 -24.027521 0.0246 BFGS: 24 16:39:50 -24.027759 0.0278 BFGS: 25 16:39:50 -24.028113 0.0239 BFGS: 26 16:39:50 -24.028345 0.0119 BFGS: 27 16:39:50 -24.028413 0.0034 BFGS: 28 16:39:50 -24.028418 0.0012 BFGS: 29 16:39:50 -24.028418 0.0011 BFGS: 30 16:39:50 -24.028418 0.0011 BFGS: 31 16:39:50 -24.028418 0.0009 BFGS: 32 16:39:50 -24.028419 0.0007 BFGS: 33 16:39:50 -24.028419 0.0006 BFGS: 34 16:39:50 -24.028420 0.0004 BFGS: 35 16:39:50 -24.028420 0.0002 BFGS: 36 16:39:50 -24.028420 0.0000 BFGS: 37 16:39:50 -24.028420 0.0000 BFGS: 38 16:39:50 -24.028420 0.0000 BFGS: 39 16:39:50 -24.028420 0.0000 BFGS: 40 16:39:50 -24.028420 0.0000 Minimization converged after 40 steps. Maximum force component: 3.6773282684166816e-10 eV/Angstrom Maximum stress component: 2.005512490528771e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.33062208 0.36551548 0.25 ] [0.66937792 0.63448452 0.75 ] [0.66937792 0.36551548 0.25 ] [0.33062208 0.63448452 0.75 ] [0.83062208 0.86551548 0.25 ] [0.16937792 0.13448452 0.75 ] [0.16937792 0.86551548 0.25 ] [0.83062208 0.13448452 0.75 ]] cellpar = Cell([[7.096610052553687, 1.8558091990730647e-36, 0.0], [1.695671955080502e-36, 4.735278503946058, 0.0], [0.0, 0.0, 4.760338290417887]]) forces = [[ 3.67732827e-10 -3.60099516e-11 5.86756996e-32] [-3.67732827e-10 3.60099516e-11 -5.86756996e-32] [-3.67732827e-10 -3.60099516e-11 5.86756996e-32] [ 3.67732827e-10 3.60099516e-11 -5.86756996e-32] [ 3.67732827e-10 -3.60099516e-11 1.17351399e-31] [-3.67732827e-10 3.60099516e-11 -1.17351399e-31] [-3.67732827e-10 -3.60099516e-11 1.17351399e-31] [ 3.67732827e-10 3.60099516e-11 -1.17351399e-31]] stress = [ 1.65382509e-11 -4.96111185e-13 -2.00551249e-11 0.00000000e+00 0.00000000e+00 -9.16988732e-35] energy per atom = -3.00355254762693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0