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 18:48:02 -23.726872 0.555477 BFGS: 1 18:48:02 -23.737516 0.553730 BFGS: 2 18:48:02 -23.787466 0.532810 BFGS: 3 18:48:02 -23.816294 0.502292 BFGS: 4 18:48:02 -23.833281 0.463836 BFGS: 5 18:48:02 -23.847777 0.417600 BFGS: 6 18:48:02 -23.863854 0.363824 BFGS: 7 18:48:02 -23.881610 0.358616 BFGS: 8 18:48:02 -23.899907 0.381535 BFGS: 9 18:48:02 -23.917085 0.390213 BFGS: 10 18:48:02 -23.931246 0.382686 BFGS: 11 18:48:02 -23.940671 0.349186 BFGS: 12 18:48:02 -23.945292 0.315870 BFGS: 13 18:48:02 -23.961167 0.200568 BFGS: 14 18:48:02 -23.975255 0.227887 BFGS: 15 18:48:02 -23.989373 0.218108 BFGS: 16 18:48:02 -24.003209 0.185345 BFGS: 17 18:48:02 -24.015727 0.133219 BFGS: 18 18:48:02 -24.023752 0.072421 BFGS: 19 18:48:02 -24.026903 0.041530 BFGS: 20 18:48:02 -24.027230 0.023767 BFGS: 21 18:48:02 -24.027333 0.016388 BFGS: 22 18:48:02 -24.027374 0.018985 BFGS: 23 18:48:02 -24.027521 0.024599 BFGS: 24 18:48:02 -24.027759 0.027757 BFGS: 25 18:48:02 -24.028113 0.023941 BFGS: 26 18:48:02 -24.028345 0.011899 BFGS: 27 18:48:02 -24.028413 0.003387 BFGS: 28 18:48:02 -24.028418 0.001201 BFGS: 29 18:48:02 -24.028418 0.001148 BFGS: 30 18:48:02 -24.028418 0.001107 BFGS: 31 18:48:02 -24.028418 0.000947 BFGS: 32 18:48:03 -24.028419 0.000704 BFGS: 33 18:48:03 -24.028419 0.000600 BFGS: 34 18:48:03 -24.028420 0.000432 BFGS: 35 18:48:03 -24.028420 0.000152 BFGS: 36 18:48:03 -24.028420 0.000048 BFGS: 37 18:48:03 -24.028420 0.000005 BFGS: 38 18:48:03 -24.028420 0.000000 BFGS: 39 18:48:03 -24.028420 0.000000 BFGS: 40 18:48:03 -24.028420 0.000000 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