element(s): ['Pd'] 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: ['3.9372'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9372, 0, 0], [0, 3.9372, 0], [0, 0, 3.9372]] ========================================= Step Time Energy fmax BFGS: 0 15:26:44 -20.783299 0.458955 BFGS: 1 15:26:44 -20.790481 0.272018 BFGS: 2 15:26:44 -20.794449 0.006018 BFGS: 3 15:26:44 -20.794451 0.000057 BFGS: 4 15:26:44 -20.794451 0.000000 BFGS: 5 15:26:44 -20.794451 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5761976922541227e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.67446362e-37]] cellpar = Cell([[3.9211411848946165, -3.6673311136966064e-33, 2.7935482139681858e-33], [1.0476925701331245e-33, 3.9211411848946165, -4.872840424478906e-20], [-5.6103301837886976e-33, -4.872840424478174e-20, 3.9211411848946165]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.57619769e-15 2.57619769e-15 2.57619769e-15 -2.33528499e-31 1.33611626e-34 1.38931527e-50] energy per atom = -5.194491708598273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0