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_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_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 15:20:25 -67.901136 1.757229 BFGS: 1 15:20:25 -68.026805 1.578344 BFGS: 2 15:20:25 -68.235261 1.197231 BFGS: 3 15:20:25 -68.385240 0.801251 BFGS: 4 15:20:25 -68.476141 0.417919 BFGS: 5 15:20:25 -68.512494 0.072027 BFGS: 6 15:20:25 -68.513677 0.003989 BFGS: 7 15:20:25 -68.513681 0.000043 BFGS: 8 15:20:25 -68.513681 0.000000 BFGS: 9 15:20:25 -68.513681 0.000000 Minimization converged after 9 steps. Maximum force component: 6.113128213651435e-32 eV/Angstrom Maximum stress component: 1.2515464096090887e-14 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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.88326869e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.959558815556714, -1.7859152457008e-32, -5.902776358907689e-32], [1.0062758225606067e-32, 4.959558815556714, -3.468606098699244e-18], [-1.641539920287883e-32, -3.468606098699286e-18, 4.959558815556714]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.06721785e-65 -1.01885470e-32 7.12564517e-51] [-7.50669266e-65 -2.03770940e-32 1.01885470e-32] [ 1.42512065e-64 2.03770940e-32 -3.05656411e-32] [-9.57391051e-65 -3.05656411e-32 1.01885470e-32] [ 3.05656411e-32 4.27538710e-50 -6.11312821e-32] [ 2.03770940e-32 1.01885470e-32 -2.03770940e-32]] stress = [1.25154641e-14 1.25154641e-14 1.25154641e-14 3.03339089e-30 4.17592917e-35 4.62219132e-51] energy per atom = -8.564210101313614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0