element(s): ['Au'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.134'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.134, 0, 0], [0, 4.134, 0], [0, 0, 4.134]] ========================================= Step Time Energy fmax BFGS: 0 15:04:06 -15.090142 0.936818 BFGS: 1 15:04:06 -15.124784 0.787696 BFGS: 2 15:04:06 -15.197569 0.164923 BFGS: 3 15:04:06 -15.200504 0.018544 BFGS: 4 15:04:06 -15.200540 0.000372 BFGS: 5 15:04:06 -15.200540 0.000001 BFGS: 6 15:04:06 -15.200540 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1063870295466743e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.68688348e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.74815489e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.12223234e-35]] cellpar = Cell([[4.056164947556571, 5.572606922249546e-33, -7.80347763249173e-33], [-2.5309926642316297e-33, 4.056164947556571, 1.3729048126793496e-18], [9.542197270902409e-33, 1.3729048126793408e-18, 4.056164947556571]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.10638703e-12 -2.10638703e-12 -2.10638703e-12 -2.02394810e-28 -3.12160539e-35 -2.90383680e-51] energy per atom = -3.8001350228520994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0