element(s): ['W'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1104'] model name: EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.1104, 0, 0], [0, 5.1104, 0], [0, 0, 5.1104]] ========================================= Step Time Energy fmax BFGS: 0 14:27:04 -69.620467 0.0340 BFGS: 1 14:27:04 -69.620513 0.0290 BFGS: 2 14:27:04 -69.620635 0.0000 BFGS: 3 14:27:04 -69.620635 0.0000 Minimization converged after 3 steps. Maximum force component: 1.2603282272812885e-31 eV/Angstrom Maximum stress component: 2.1389249033611375e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.14962803e-39 5.00000000e-01] [7.50000000e-01 8.62221020e-39 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.29333153e-38] [6.69171583e-50 5.00000000e-01 2.50000000e-01] [1.17549435e-38 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.112498668152658, 2.8127740566240925e-33, 3.7689278319368627e-34], [2.410945736090145e-33, 5.112498668152658, -1.3962454139951166e-23], [1.5607259875406953e-33, -1.396245414135755e-23, 5.112498668152658]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.26032823e-31 -1.05027352e-32 -1.05027352e-32] [-1.26032823e-31 2.10054705e-32 -5.73668449e-56] [-4.28291729e-65 -8.40218818e-32 -1.05027352e-32] [ 4.28291729e-65 8.40218818e-32 1.05027352e-32] [-1.05027352e-32 1.14733690e-55 -4.20109409e-32] [ 1.05027352e-32 -1.14733690e-55 4.20109409e-32]] stress = [-2.13892490e-10 -2.13892490e-10 -2.13892490e-10 1.88311735e-27 2.55438382e-34 5.86827273e-51] energy per atom = -8.70257933316666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0