element(s): ['Ca', 'Cd'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0575', '1.5959224', '0.56067228', '0.17050282'] model name: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Cd', 'Cd'] representative atom coordinates = [[0.33333333 0.66666667 0.06067228] [0. 0. 0. ] [0.82949718 0.65899436 0.25 ]] spacegroup = 194 cell = [[6.0575, 0, 0], [-3.02875, 5.2459488834242, 0], [0, 0, 9.6673]] ========================================= Step Time Energy fmax BFGS: 0 17:25:45 -17.209890 0.2406 BFGS: 1 17:25:45 -17.213441 0.2346 BFGS: 2 17:25:45 -17.253440 0.1199 BFGS: 3 17:25:45 -17.263935 0.1404 BFGS: 4 17:25:45 -17.265124 0.1301 BFGS: 5 17:25:45 -17.265456 0.1298 BFGS: 6 17:25:45 -17.272076 0.1190 BFGS: 7 17:25:45 -17.277608 0.1044 BFGS: 8 17:25:45 -17.281975 0.0852 BFGS: 9 17:25:45 -17.285265 0.0669 BFGS: 10 17:25:45 -17.287688 0.0696 BFGS: 11 17:25:45 -17.289434 0.0763 BFGS: 12 17:25:45 -17.290769 0.0758 BFGS: 13 17:25:45 -17.291939 0.0632 BFGS: 14 17:25:45 -17.292947 0.0374 BFGS: 15 17:25:45 -17.293504 0.0235 BFGS: 16 17:25:45 -17.293666 0.0220 BFGS: 17 17:25:46 -17.293712 0.0213 BFGS: 18 17:25:46 -17.293740 0.0208 BFGS: 19 17:25:46 -17.293817 0.0192 BFGS: 20 17:25:46 -17.293972 0.0158 BFGS: 21 17:25:46 -17.294241 0.0134 BFGS: 22 17:25:46 -17.294491 0.0098 BFGS: 23 17:25:46 -17.294578 0.0033 BFGS: 24 17:25:46 -17.294590 0.0005 BFGS: 25 17:25:46 -17.294591 0.0001 BFGS: 26 17:25:46 -17.294591 0.0000 BFGS: 27 17:25:46 -17.294591 0.0000 BFGS: 28 17:25:46 -17.294591 0.0000 BFGS: 29 17:25:46 -17.294591 0.0000 Minimization converged after 29 steps. Maximum force component: 8.801925336120801e-09 eV/Angstrom Maximum stress component: 1.707850038725213e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[3.33333330e-01 6.66666670e-01 7.02607176e-02] [6.66666663e-01 3.33333337e-01 5.70260718e-01] [6.66666663e-01 3.33333337e-01 9.29739282e-01] [3.33333330e-01 6.66666670e-01 4.29739282e-01] [9.99999997e-01 3.33333341e-09 0.00000000e+00] [9.99999997e-01 3.33333341e-09 5.00000000e-01] [8.29847508e-01 6.59695027e-01 2.50000000e-01] [3.40304973e-01 1.70152492e-01 2.50000000e-01] [8.29847508e-01 1.70152492e-01 2.50000000e-01] [1.70152485e-01 3.40304980e-01 7.50000000e-01] [6.59695020e-01 8.29847515e-01 7.50000000e-01] [1.70152485e-01 8.29847515e-01 7.50000000e-01]] cellpar = Cell([[5.977025224940956, -8.829766984660156e-18, 1.7808031417924272e-37], [-2.988512612470478, 5.176255683859264, -2.8747997806573505e-37], [-1.1483065854896266e-36, 9.06902283657476e-37, 10.015940142196827]]) forces = [[ 3.68362619e-32 -2.12674258e-32 -8.80192534e-09] [-1.84181310e-32 3.19011386e-32 -8.80192534e-09] [-2.60923522e-32 2.65842822e-33 8.80192534e-09] [ 3.14643071e-32 -1.19629270e-32 8.80192534e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.21750258e-25 1.97944673e-09 1.02879995e-32] [-1.71425115e-09 -9.89723363e-10 5.14399974e-33] [ 1.71425115e-09 -9.89723363e-10 -5.14399974e-33] [-2.21750258e-25 -1.97944673e-09 -4.11519980e-32] [ 1.71425115e-09 9.89723363e-10 -4.11519980e-32] [-1.71425115e-09 9.89723363e-10 -8.90172214e-47]] stress = [ 1.70785004e-10 1.70785004e-10 1.69738040e-11 -1.58497260e-34 -6.86313269e-35 -2.45655673e-26] energy per atom = -1.5409283338589832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0