element(s): ['Cu', 'Mg'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0329'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Mg'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.0329, 0, 0], [0, 7.0329, 0], [0, 0, 7.0329]] ========================================= Step Time Energy fmax BFGS: 0 14:50:48 -62.853978 0.529511 BFGS: 1 14:50:48 -62.865866 0.518150 BFGS: 2 14:50:48 -62.938011 0.444078 BFGS: 3 14:50:48 -62.999178 0.371789 BFGS: 4 14:50:48 -63.049637 0.301285 BFGS: 5 14:50:48 -63.089654 0.232576 BFGS: 6 14:50:48 -63.119500 0.165672 BFGS: 7 14:50:48 -63.139446 0.100584 BFGS: 8 14:50:48 -63.149766 0.037327 BFGS: 9 14:50:49 -63.151452 0.000864 BFGS: 10 14:50:49 -63.151453 0.000008 BFGS: 11 14:50:49 -63.151453 0.000000 Minimization converged after 11 steps. Maximum force component: 1.4451906897283142e-31 eV/Angstrom Maximum stress component: 1.1117756761910136e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.57861341e-17 1.00000000e+00] [1.00000000e+00 1.57861341e-17 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.146532455485816, 7.298877950731214e-33, 4.2638810285989997e-35], [7.321775059242984e-34, 7.146532455485816, 1.8420159643900894e-18], [5.256585400590439e-34, 1.842015964390089e-18, 7.146532455485816]]) forces = [[-2.20219534e-32 2.93626045e-32 1.46813022e-32] [-1.25729829e-65 -1.17450418e-31 -7.34065112e-33] [ 5.13845579e-32 -8.80878135e-32 -2.20219534e-32] [-4.03735812e-32 -2.20219534e-32 -5.87252090e-32] [ 4.77142323e-32 6.23955345e-32 -5.68900462e-32] [-2.93626045e-32 -4.86318137e-32 1.46813022e-32] [-4.77142323e-32 8.07471623e-32 6.97361857e-32] [-9.17581390e-33 5.87252090e-32 3.48680928e-32] [-8.80878135e-32 2.20219534e-32 -7.34065112e-32] [ 2.38571161e-32 -1.46813022e-32 3.67032556e-32] [ 1.17450418e-31 1.44519069e-31 -3.85384184e-32] [ 1.02769116e-31 -5.87252090e-32 -7.34065112e-32] [-1.46813022e-32 2.93626045e-32 2.93626045e-32] [ 4.77142323e-32 -3.67032556e-33 9.45108832e-32] [ 1.48489996e-66 5.13845579e-32 -5.13845579e-32] [-1.74340464e-32 6.60658601e-32 -2.29395348e-33] [ 4.77142323e-32 -3.30329301e-32 -3.61297672e-32] [-2.56922789e-32 6.74422322e-32 -7.34065112e-33] [-3.41799068e-32 2.59216743e-32 -2.75274417e-33] [-3.77928835e-32 3.67032556e-33 5.50548834e-32] [ 2.20219534e-32 2.56922789e-32 -5.13845579e-32] [-6.23955345e-32 -8.80878135e-32 3.11977673e-32] [-7.94483718e-66 -3.67032556e-32 -5.68900462e-32] [-2.93626045e-32 4.77142323e-32 1.83516278e-32]] stress = [-1.11177568e-10 -1.11177568e-10 -1.11177568e-10 1.86949461e-27 1.25698035e-36 -1.59867670e-53] energy per atom = -2.631310531949653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0