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 16:44:23 -29.633054 0.230578 BFGS: 1 16:44:23 -29.635241 0.212006 BFGS: 2 16:44:23 -29.647459 0.006607 BFGS: 3 16:44:23 -29.647471 0.000198 BFGS: 4 16:44:23 -29.647471 0.000000 BFGS: 5 16:44:23 -29.647471 0.000000 Minimization converged after 5 steps. Maximum force component: 9.452179894911481e-32 eV/Angstrom Maximum stress component: 4.693401160856122e-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 1.30806022e-36] [5.00000000e-01 7.50000000e-01 2.61612044e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.39154778e-43 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6011116226239, -5.80516025956035e-33, 2.1145459223949354e-34], [-1.406655082206235e-32, 4.6011116226239, -1.2377533248211962e-19], [1.5113790225999655e-33, -1.2377533248211719e-19, 4.6011116226239]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.45217989e-33 -1.89043598e-32 1.89043598e-32] [-9.45217989e-32 -1.89043598e-32 5.08549588e-52] [ 3.78087196e-32 1.01709918e-51 -3.78087196e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.78087196e-32 2.83565397e-32 -7.62824381e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.69340116e-13 -4.69340116e-13 -4.69340116e-13 -8.28438971e-30 0.00000000e+00 2.85786915e-62] 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 16:44:25 -19.757893 2.992162 BFGS: 1 16:44:25 -20.143366 3.021931 BFGS: 2 16:44:25 -20.598155 3.041242 BFGS: 3 16:44:25 -21.055523 3.056231 BFGS: 4 16:44:25 -21.514786 3.066438 BFGS: 5 16:44:25 -21.975190 3.071366 BFGS: 6 16:44:25 -22.436342 3.081614 BFGS: 7 16:44:25 -22.898188 3.075228 BFGS: 8 16:44:25 -23.358563 3.061899 BFGS: 9 16:44:25 -23.816378 3.040963 BFGS: 10 16:44:25 -24.270436 3.011705 BFGS: 11 16:44:25 -24.719435 2.973355 BFGS: 12 16:44:25 -25.161947 2.925086 BFGS: 13 16:44:25 -25.596420 2.866007 BFGS: 14 16:44:25 -26.021161 2.795160 BFGS: 15 16:44:25 -26.434808 2.719011 BFGS: 16 16:44:25 -26.835572 2.622103 BFGS: 17 16:44:25 -27.221093 2.516247 BFGS: 18 16:44:25 -27.589162 2.388515 BFGS: 19 16:44:25 -27.938274 2.261829 BFGS: 20 16:44:25 -28.265583 2.099002 BFGS: 21 16:44:25 -28.566949 1.915646 BFGS: 22 16:44:25 -28.839167 1.710082 BFGS: 23 16:44:25 -29.078773 1.480509 BFGS: 24 16:44:25 -29.282023 1.224993 BFGS: 25 16:44:25 -29.444871 0.941460 BFGS: 26 16:44:25 -29.562949 0.627681 BFGS: 27 16:44:25 -29.631543 0.281264 BFGS: 28 16:44:25 -29.647344 0.025771 BFGS: 29 16:44:25 -29.647471 0.000927 BFGS: 30 16:44:25 -29.647471 0.000003 BFGS: 31 16:44:25 -29.647471 0.000000 Minimization converged after 31 steps. Maximum force component: 3.780871957941076e-32 eV/Angstrom Maximum stress component: 2.2328877317529305e-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 3.34863416e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.67431708e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.57041431e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.601111622595282, 8.355873881149889e-32, 1.867672603742258e-33], [7.478376032773316e-32, 4.601111622595282, -2.575810183819339e-17], [-7.230964832436656e-32, -2.5758101838193428e-17, 4.601111622595282]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.78087196e-32 -6.86627316e-64 -1.53472281e-65] [ 3.78087196e-32 6.86627316e-64 1.53472281e-65] [ 1.92037711e-65 1.18152249e-33 -6.61443995e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.23288773e-11 -2.23288773e-11 -2.23288773e-11 -1.75948559e-27 1.94076819e-34 -5.91461690e-51] energy per atom = -3.7059338789027056 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0