element(s): ['Ge'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0525', '3.2827144', '0.093193141', '0.65583867'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.09319314] [0.33333333 0.66666667 0.15583867]] spacegroup = 194 cell = [[4.0525, 0, 0], [-2.02625, 3.5095679488364, 0], [0, 0, 13.3032]] ========================================= Step Time Energy fmax BFGS: 0 12:50:17 -30.600802 0.925999 BFGS: 1 12:50:17 -30.657355 0.597729 BFGS: 2 12:50:17 -30.678926 0.519192 BFGS: 3 12:50:17 -30.698836 0.417651 BFGS: 4 12:50:17 -30.720944 0.368586 BFGS: 5 12:50:17 -30.738171 0.301886 BFGS: 6 12:50:17 -30.746487 0.144196 BFGS: 7 12:50:17 -30.749140 0.080759 BFGS: 8 12:50:17 -30.749441 0.078556 BFGS: 9 12:50:18 -30.749581 0.071409 BFGS: 10 12:50:18 -30.749893 0.043960 BFGS: 11 12:50:18 -30.750079 0.017425 BFGS: 12 12:50:18 -30.750146 0.010020 BFGS: 13 12:50:18 -30.750156 0.005187 BFGS: 14 12:50:18 -30.750160 0.003373 BFGS: 15 12:50:18 -30.750162 0.001168 BFGS: 16 12:50:18 -30.750163 0.000273 BFGS: 17 12:50:19 -30.750163 0.000047 BFGS: 18 12:50:19 -30.750163 0.000003 BFGS: 19 12:50:19 -30.750163 0.000000 BFGS: 20 12:50:19 -30.750163 0.000000 Minimization converged after 20 steps. Maximum force component: 2.6695915495561508e-09 eV/Angstrom Maximum stress component: 1.5576324954126948e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 9.20601138e-02] [0.00000000e+00 0.00000000e+00 5.92060114e-01] [1.22101625e-35 3.12559863e-36 9.07939886e-01] [2.19271326e-35 2.41017694e-35 4.07939886e-01] [3.33333333e-01 6.66666667e-01 1.57348504e-01] [6.66666667e-01 3.33333333e-01 6.57348504e-01] [6.66666667e-01 3.33333333e-01 8.42651496e-01] [3.33333333e-01 6.66666667e-01 3.42651496e-01]] cellpar = Cell([[3.9748796162630686, 1.3746158102642438e-17, -2.362551669098941e-37], [-1.9874398081315343, 3.442346724668758, -4.0580285275914625e-36], [-2.5208630359920237e-36, -9.656753987340612e-36, 13.235897135209898]]) forces = [[ 3.26627826e-32 -5.65735990e-32 -1.58258683e-09] [ 1.63313913e-32 -2.82867995e-32 -1.58258683e-09] [ 1.63313913e-32 -1.15458015e-45 1.58258683e-09] [ 4.89941739e-32 2.82867995e-32 1.58258683e-09] [-6.53255653e-32 -1.94792833e-45 2.66959155e-09] [-5.74150476e-32 -2.07731184e-32 2.66959155e-09] [-2.44970870e-32 7.07169988e-32 -2.66959155e-09] [-8.16569566e-32 2.82867995e-32 -2.66959155e-09]] stress = [8.85487243e-11 8.85487243e-11 1.55763250e-10 1.80352101e-34 3.12379002e-34 4.57960564e-26] energy per atom = -3.843770360138668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0