element(s): ['Cu', 'Pt'] AFLOW prototype label: AB7_cF32_225_a_bd Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8365'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.25 0.25]] spacegroup = 225 cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]] ========================================= Step Time Energy fmax BFGS: 0 09:28:01 -178.539539 0.5710 BFGS: 1 09:28:01 -178.553306 0.5542 BFGS: 2 09:28:01 -178.628688 0.4505 BFGS: 3 09:28:01 -178.688363 0.3448 BFGS: 4 09:28:01 -178.732023 0.2370 BFGS: 5 09:28:01 -178.759361 0.1272 BFGS: 6 09:28:01 -178.770065 0.0152 BFGS: 7 09:28:01 -178.770219 0.0002 BFGS: 8 09:28:01 -178.770219 0.0000 BFGS: 9 09:28:01 -178.770219 0.0000 Minimization converged after 9 steps. Maximum force component: 5.108947603755406e-31 eV/Angstrom Maximum stress component: 1.803495251394848e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.04333621e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.54884601e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.96980705e-36] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.40866724e-48 2.32326902e-36 5.00000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [3.46827573e-38 7.50000000e-01 2.50000000e-01] [1.11056686e-36 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [2.50000000e-01 6.58259555e-36 2.50000000e-01] [2.50000000e-01 2.55559592e-35 7.50000000e-01] [7.50000000e-01 6.19538405e-36 2.50000000e-01] [7.50000000e-01 2.71048052e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 3.48490353e-36] [7.50000000e-01 2.50000000e-01 3.87211503e-36] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.771632595722139, 1.4788612551925124e-32, -3.2451415974079336e-32], [3.610830498817251e-32, 7.771632595722139, 5.857117183870609e-20], [-4.958047591572773e-32, 5.857117183873203e-20, 7.771632595722139]]) forces = [[ 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] [ 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.99568266e-32 -7.18445757e-32 -1.27723690e-31] [-7.18445757e-32 -1.27723690e-31 1.19740959e-31] [-5.58791144e-32 -1.97572583e-31 1.43689151e-31] [ 2.79395572e-32 1.99568266e-31 1.27723690e-31] [-1.15749594e-31 3.19309225e-32 -3.19309225e-32] [-1.11758229e-31 -6.38618450e-32 -3.19309225e-32] [ 3.19309225e-31 -6.38618450e-32 -2.23516458e-31] [ 1.95576900e-31 7.98273063e-32 1.11758229e-31] [ 4.03127897e-31 -1.71878169e-31 7.18445757e-32] [ 3.15257365e-64 6.78532104e-32 5.11378014e-52] [-9.57927676e-32 -1.75620074e-31 -6.78532104e-32] [-4.78963838e-32 3.35274686e-31 -2.39481919e-32] [ 1.67637343e-31 2.39481919e-32 2.87378303e-31] [-8.38186716e-32 -6.98488930e-32 -1.19740959e-32] [ 1.43689151e-31 -5.18877491e-32 -7.18445757e-32] [-9.77884502e-32 -1.59654613e-32 -2.79395572e-32] [-1.35706421e-31 5.10894760e-31 3.19309225e-32] [-1.99568266e-32 -1.03775498e-31 -6.38618450e-32] [ 1.59654613e-32 3.99136532e-32 -3.59222878e-32] [ 4.05123580e-31 -2.47464650e-31 9.57927676e-32] [ 9.57927676e-32 -1.11758229e-31 8.78100369e-32] [-6.78532104e-32 1.47680517e-31 1.99568266e-33] [-6.38618450e-32 -3.03343764e-31 4.78963838e-32] [ 4.39050185e-32 2.39481919e-31 7.18445757e-32]] stress = [ 1.80349525e-13 1.80349525e-13 1.80349525e-13 -2.87723835e-29 1.36051921e-34 -4.08346303e-51] energy per atom = -5.586569346334693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0