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_001 ==== 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 09:42:01 -23.805029 0.457507 BFGS: 1 09:42:01 -23.810093 0.453075 BFGS: 2 09:42:01 -23.841908 0.415201 BFGS: 3 09:42:01 -23.863772 0.372834 BFGS: 4 09:42:01 -23.878268 0.326335 BFGS: 5 09:42:01 -23.888662 0.275522 BFGS: 6 09:42:01 -23.898126 0.264764 BFGS: 7 09:42:01 -23.908310 0.309080 BFGS: 8 09:42:01 -23.919280 0.338914 BFGS: 9 09:42:01 -23.929961 0.348943 BFGS: 10 09:42:01 -23.937209 0.326610 BFGS: 11 09:42:01 -23.942744 0.289633 BFGS: 12 09:42:01 -23.955488 0.210315 BFGS: 13 09:42:01 -23.968840 0.232854 BFGS: 14 09:42:01 -23.982685 0.225665 BFGS: 15 09:42:01 -23.996475 0.193592 BFGS: 16 09:42:01 -24.008971 0.131784 BFGS: 17 09:42:01 -24.016113 0.087400 BFGS: 18 09:42:01 -24.017941 0.077766 BFGS: 19 09:42:01 -24.019073 0.069258 BFGS: 20 09:42:01 -24.020112 0.083041 BFGS: 21 09:42:01 -24.022571 0.096808 BFGS: 22 09:42:01 -24.025688 0.090364 BFGS: 23 09:42:01 -24.028008 0.058743 BFGS: 24 09:42:01 -24.028617 0.033801 BFGS: 25 09:42:01 -24.028735 0.043123 BFGS: 26 09:42:01 -24.028804 0.046012 BFGS: 27 09:42:01 -24.029012 0.049536 BFGS: 28 09:42:01 -24.029424 0.049807 BFGS: 29 09:42:01 -24.030144 0.040846 BFGS: 30 09:42:01 -24.030858 0.022065 BFGS: 31 09:42:01 -24.031185 0.009699 BFGS: 32 09:42:01 -24.031235 0.001755 BFGS: 33 09:42:01 -24.031238 0.000191 BFGS: 34 09:42:01 -24.031238 0.000023 BFGS: 35 09:42:01 -24.031238 0.000003 BFGS: 36 09:42:01 -24.031238 0.000000 BFGS: 37 09:42:01 -24.031238 0.000000 BFGS: 38 09:42:02 -24.031238 0.000000 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