element(s): ['Ca', 'Cd'] AFLOW prototype label: AB2_oI12_74_e_h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.997', '1.479968', '1.7196118', '0.53373778', '0.96195096', '0.83474468'] model name: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Cd'] representative atom coordinates = [[0. 0.25 0.53373778] [0. 0.96195096 0.83474468]] spacegroup = 74 cell = [[4.997, 0, 0], [0, 7.3954, 0], [0, 0, 8.5929]] ========================================= Step Time Energy fmax BFGS: 0 13:26:17 -17.748530 0.130482 BFGS: 1 13:26:17 -17.749122 0.129209 BFGS: 2 13:26:17 -17.761252 0.092556 BFGS: 3 13:26:17 -17.766959 0.083294 BFGS: 4 13:26:17 -17.768389 0.100343 BFGS: 5 13:26:17 -17.770254 0.106268 BFGS: 6 13:26:17 -17.773996 0.091497 BFGS: 7 13:26:17 -17.777073 0.076341 BFGS: 8 13:26:17 -17.778404 0.075743 BFGS: 9 13:26:17 -17.778729 0.075096 BFGS: 10 13:26:17 -17.779016 0.073682 BFGS: 11 13:26:17 -17.779731 0.068451 BFGS: 12 13:26:17 -17.780995 0.056072 BFGS: 13 13:26:17 -17.782692 0.034950 BFGS: 14 13:26:17 -17.783968 0.028343 BFGS: 15 13:26:17 -17.784485 0.031057 BFGS: 16 13:26:17 -17.784678 0.035081 BFGS: 17 13:26:17 -17.784983 0.039354 BFGS: 18 13:26:17 -17.785398 0.042377 BFGS: 19 13:26:17 -17.785742 0.041532 BFGS: 20 13:26:17 -17.785921 0.038038 BFGS: 21 13:26:17 -17.786057 0.034264 BFGS: 22 13:26:17 -17.786303 0.028443 BFGS: 23 13:26:17 -17.786836 0.021053 BFGS: 24 13:26:17 -17.787776 0.023882 BFGS: 25 13:26:17 -17.788832 0.020271 BFGS: 26 13:26:17 -17.789416 0.014728 BFGS: 27 13:26:17 -17.789634 0.008947 BFGS: 28 13:26:17 -17.789680 0.002506 BFGS: 29 13:26:17 -17.789681 0.001765 BFGS: 30 13:26:17 -17.789681 0.001847 BFGS: 31 13:26:17 -17.789682 0.001855 BFGS: 32 13:26:17 -17.789682 0.001558 BFGS: 33 13:26:17 -17.789683 0.000807 BFGS: 34 13:26:17 -17.789683 0.000179 BFGS: 35 13:26:17 -17.789683 0.000061 BFGS: 36 13:26:17 -17.789683 0.000007 BFGS: 37 13:26:17 -17.789683 0.000001 BFGS: 38 13:26:17 -17.789683 0.000000 BFGS: 39 13:26:17 -17.789683 0.000000 Minimization converged after 39 steps. Maximum force component: 8.578614655883807e-11 eV/Angstrom Maximum stress component: 7.26622292302229e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[8.50398237e-36 2.50000000e-01 5.28445172e-01] [2.24284093e-35 7.50000000e-01 4.71554828e-01] [5.00000000e-01 7.50000000e-01 2.84451719e-02] [5.00000000e-01 2.50000000e-01 9.71554828e-01] [0.00000000e+00 9.69773887e-01 8.34838665e-01] [1.27284715e-37 5.30226113e-01 8.34838665e-01] [1.77610208e-37 4.69773887e-01 1.65161335e-01] [0.00000000e+00 3.02261129e-02 1.65161335e-01] [5.00000000e-01 4.69773887e-01 3.34838665e-01] [5.00000000e-01 3.02261129e-02 3.34838665e-01] [5.00000000e-01 9.69773887e-01 6.65161335e-01] [5.00000000e-01 5.30226113e-01 6.65161335e-01]] cellpar = Cell([[5.006711310851598, -6.997074356085619e-38, -1.8010848690532613e-85], [-6.518572918165441e-37, 7.1346599444880345, -1.1180253819787164e-48], [-6.769346985219447e-100, -2.2419506676534263e-47, 8.740616912158629]]) forces = [[-1.20521422e-68 1.31912210e-31 8.57861466e-11] [ 8.03476146e-69 -8.79414735e-32 -8.57861466e-11] [ 8.03476146e-69 -8.79414735e-32 8.57861466e-11] [-1.20521422e-68 1.31912210e-31 -8.57861466e-11] [-5.10406732e-48 5.58646579e-11 1.91707878e-11] [ 5.10406732e-48 -5.58646579e-11 1.91707878e-11] [-5.10406732e-48 5.58646579e-11 -1.91707878e-11] [ 5.10406732e-48 -5.58646579e-11 -1.91707878e-11] [-5.10406732e-48 5.58646579e-11 1.91707878e-11] [ 5.10406732e-48 -5.58646579e-11 1.91707878e-11] [-5.10406732e-48 5.58646579e-11 -1.91707878e-11] [ 5.10406732e-48 -5.58646579e-11 -1.91707878e-11]] stress = [ 7.26622292e-12 1.07366323e-12 -9.57759624e-13 6.42437702e-60 1.10633999e-82 4.31325013e-35] energy per atom = -1.5821860370444822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0