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 14:12:33 -17.209890 0.240552 BFGS: 1 14:12:33 -17.213441 0.234571 BFGS: 2 14:12:33 -17.253440 0.119878 BFGS: 3 14:12:33 -17.263935 0.140446 BFGS: 4 14:12:34 -17.265124 0.130111 BFGS: 5 14:12:34 -17.265456 0.129827 BFGS: 6 14:12:34 -17.272076 0.118986 BFGS: 7 14:12:34 -17.277608 0.104392 BFGS: 8 14:12:34 -17.281975 0.085161 BFGS: 9 14:12:34 -17.285265 0.066923 BFGS: 10 14:12:35 -17.287688 0.069570 BFGS: 11 14:12:35 -17.289434 0.076309 BFGS: 12 14:12:35 -17.290769 0.075765 BFGS: 13 14:12:35 -17.291939 0.063231 BFGS: 14 14:12:35 -17.292947 0.037397 BFGS: 15 14:12:35 -17.293504 0.023453 BFGS: 16 14:12:36 -17.293666 0.021988 BFGS: 17 14:12:36 -17.293712 0.021291 BFGS: 18 14:12:36 -17.293740 0.020784 BFGS: 19 14:12:36 -17.293817 0.019230 BFGS: 20 14:12:36 -17.293972 0.015768 BFGS: 21 14:12:36 -17.294241 0.013420 BFGS: 22 14:12:36 -17.294491 0.009792 BFGS: 23 14:12:37 -17.294578 0.003287 BFGS: 24 14:12:37 -17.294590 0.000480 BFGS: 25 14:12:37 -17.294591 0.000050 BFGS: 26 14:12:37 -17.294591 0.000013 BFGS: 27 14:12:37 -17.294591 0.000002 BFGS: 28 14:12:37 -17.294591 0.000000 BFGS: 29 14:12:37 -17.294591 0.000000 Minimization converged after 29 steps. Maximum force component: 8.801922442922644e-09 eV/Angstrom Maximum stress component: 1.7078504829874377e-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([[5.977025224940958, -5.636902701508295e-18, 1.2664650093020219e-37], [-2.988512612470479, 5.1762556838592655, 1.738521294014035e-37], [-3.6272301583948417e-37, -1.2416044091655526e-36, 10.015940142196827]]) forces = [[ 6.59983027e-32 -7.17775619e-32 -8.80192244e-09] [-2.45575080e-32 4.25348515e-32 -8.80192244e-09] [-3.68362619e-32 2.12674258e-32 8.80192244e-09] [ 5.67892372e-32 -3.45595668e-32 8.80192244e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.80388262e-25 1.97945168e-09 2.05759990e-32] [-1.71425544e-09 -9.89725842e-10 2.05759990e-32] [ 1.71425544e-09 -9.89725842e-10 -9.02595104e-48] [ 3.80388262e-25 -1.97945168e-09 -9.06982255e-47] [ 1.71425544e-09 9.89725842e-10 8.16722744e-47] [-1.71425544e-09 9.89725842e-10 9.02595104e-48]] stress = [ 1.70785048e-10 1.70785048e-10 1.69738270e-11 -8.01590030e-35 1.35685842e-34 3.17679907e-26] energy per atom = -1.5409283338589825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0