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_HanZepedaAckland_2003_W__MO_286137913440_000 ==== 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 17:43:56 -69.620467 0.034030 BFGS: 1 17:43:56 -69.620513 0.028996 BFGS: 2 17:43:56 -69.620635 0.000011 BFGS: 3 17:43:57 -69.620635 0.000000 Minimization converged after 3 steps. Maximum force component: 8.402188181875256e-32 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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.17549435e-38 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.112498668152658, -1.4063786332470226e-33, -3.3955075060970067e-35], [-8.036467895115154e-34, 5.112498668152658, -1.3962454139951166e-23], [-8.576924445393198e-35, -1.3962454139750254e-23, 5.112498668152658]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.20109409e-32 -1.05027352e-32 -1.05027352e-32] [-4.20109409e-32 2.10054705e-32 -5.73668449e-56] [-1.30314174e-65 8.40218818e-32 -1.05027352e-32] [ 1.30314174e-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 -2.33277064e-27 2.55438382e-34 2.28641697e-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