element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 10:51:04 -29.633054 0.230578 BFGS: 1 10:51:04 -29.635241 0.212006 BFGS: 2 10:51:04 -29.647459 0.006607 BFGS: 3 10:51:04 -29.647471 0.000198 BFGS: 4 10:51:04 -29.647471 0.000000 BFGS: 5 10:51:05 -29.647471 0.000000 Minimization converged after 5 steps. Maximum force component: 6.616525926438037e-32 eV/Angstrom Maximum stress component: 4.693401160856123e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 5.23224088e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.56619559e-43 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6011116226239, -5.3595231006724655e-33, -9.522185107593989e-34], [3.570745286223775e-33, 4.6011116226239, -1.215951032821614e-19], [1.4737173533921472e-32, -1.2159510328217836e-19, 4.6011116226239]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.72608995e-32 -9.45217989e-33 6.61652593e-32] [ 5.67130794e-32 5.67130794e-32 -5.67130794e-32] [ 5.67130794e-32 -9.45217989e-33 2.49795894e-52] [-3.78087196e-32 9.45217989e-33 2.83565397e-32] [-9.45217989e-33 2.83565397e-32 -9.45217989e-33] [ 3.78087196e-32 -3.78087196e-32 9.45217989e-33]] stress = [-4.69340116e-13 -4.69340116e-13 -4.69340116e-13 -6.87728823e-29 3.88153639e-34 -2.12910584e-50] energy per atom = -3.7059338789027096 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 10:51:23 -19.757893 2.992162 BFGS: 1 10:51:23 -20.143366 3.021931 BFGS: 2 10:51:23 -20.598155 3.041242 BFGS: 3 10:51:23 -21.055523 3.056231 BFGS: 4 10:51:23 -21.514786 3.066438 BFGS: 5 10:51:23 -21.975190 3.071366 BFGS: 6 10:51:23 -22.436342 3.081614 BFGS: 7 10:51:24 -22.898188 3.075228 BFGS: 8 10:51:24 -23.358563 3.061899 BFGS: 9 10:51:24 -23.816378 3.040963 BFGS: 10 10:51:24 -24.270436 3.011705 BFGS: 11 10:51:24 -24.719435 2.973355 BFGS: 12 10:51:24 -25.161947 2.925086 BFGS: 13 10:51:24 -25.596420 2.866007 BFGS: 14 10:51:24 -26.021161 2.795160 BFGS: 15 10:51:24 -26.434808 2.719011 BFGS: 16 10:51:24 -26.835572 2.622103 BFGS: 17 10:51:25 -27.221093 2.516247 BFGS: 18 10:51:25 -27.589162 2.388515 BFGS: 19 10:51:25 -27.938274 2.261829 BFGS: 20 10:51:25 -28.265583 2.099002 BFGS: 21 10:51:25 -28.566949 1.915646 BFGS: 22 10:51:25 -28.839167 1.710082 BFGS: 23 10:51:25 -29.078773 1.480509 BFGS: 24 10:51:25 -29.282023 1.224993 BFGS: 25 10:51:25 -29.444871 0.941460 BFGS: 26 10:51:26 -29.562949 0.627681 BFGS: 27 10:51:26 -29.631543 0.281264 BFGS: 28 10:51:26 -29.647344 0.025771 BFGS: 29 10:51:26 -29.647471 0.000927 BFGS: 30 10:51:26 -29.647471 0.000003 BFGS: 31 10:51:26 -29.647471 0.000000 Minimization converged after 31 steps. Maximum force component: 3.024697566352861e-31 eV/Angstrom Maximum stress component: 2.2328336846993273e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.00459025e-33 5.00000000e-01] [7.50000000e-01 6.69726832e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.25386064e-37 5.00000000e-01 2.50000000e-01] [3.13465160e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.601111622595283, 2.1629894104581345e-32, 2.834834488950061e-32], [1.8077786922168564e-32, 4.601111622595283, -2.3149629927972047e-17], [2.8028937005221743e-32, -2.3149629927972032e-17, 4.601111622595283]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.85688273e-65 4.72608995e-33 -2.37784349e-50] [-7.31255006e-65 -9.45217989e-33 -5.90761243e-33] [ 5.90761243e-34 -3.56676524e-50 7.08913492e-33] [-5.75805537e-65 4.75568698e-50 -9.45217989e-33] [-9.45217989e-33 2.36304497e-33 3.02469757e-31] [-9.45217989e-33 -4.28301901e-33 -3.02469757e-31]] stress = [-2.23283368e-11 -2.23283368e-11 -2.23283368e-11 -6.80507270e-27 -9.70384097e-35 -5.06992716e-51] energy per atom = -3.7059338789027003 ===============================================