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 13:35:14 -17.748530 0.1305 BFGS: 1 13:35:14 -17.749122 0.1292 BFGS: 2 13:35:14 -17.761252 0.0926 BFGS: 3 13:35:14 -17.766959 0.0833 BFGS: 4 13:35:14 -17.768389 0.1003 BFGS: 5 13:35:14 -17.770254 0.1063 BFGS: 6 13:35:14 -17.773996 0.0915 BFGS: 7 13:35:14 -17.777073 0.0763 BFGS: 8 13:35:14 -17.778404 0.0757 BFGS: 9 13:35:14 -17.778729 0.0751 BFGS: 10 13:35:14 -17.779016 0.0737 BFGS: 11 13:35:14 -17.779731 0.0685 BFGS: 12 13:35:14 -17.780995 0.0561 BFGS: 13 13:35:14 -17.782692 0.0350 BFGS: 14 13:35:14 -17.783968 0.0283 BFGS: 15 13:35:14 -17.784485 0.0311 BFGS: 16 13:35:14 -17.784678 0.0351 BFGS: 17 13:35:14 -17.784983 0.0394 BFGS: 18 13:35:14 -17.785398 0.0424 BFGS: 19 13:35:14 -17.785742 0.0415 BFGS: 20 13:35:14 -17.785921 0.0380 BFGS: 21 13:35:14 -17.786057 0.0343 BFGS: 22 13:35:14 -17.786303 0.0284 BFGS: 23 13:35:14 -17.786836 0.0211 BFGS: 24 13:35:14 -17.787776 0.0239 BFGS: 25 13:35:14 -17.788832 0.0203 BFGS: 26 13:35:14 -17.789416 0.0147 BFGS: 27 13:35:14 -17.789634 0.0089 BFGS: 28 13:35:14 -17.789680 0.0025 BFGS: 29 13:35:14 -17.789681 0.0018 BFGS: 30 13:35:14 -17.789681 0.0018 BFGS: 31 13:35:14 -17.789682 0.0019 BFGS: 32 13:35:14 -17.789682 0.0016 BFGS: 33 13:35:14 -17.789683 0.0008 BFGS: 34 13:35:14 -17.789683 0.0002 BFGS: 35 13:35:14 -17.789683 0.0001 BFGS: 36 13:35:14 -17.789683 0.0000 BFGS: 37 13:35:14 -17.789683 0.0000 BFGS: 38 13:35:14 -17.789683 0.0000 BFGS: 39 13:35:14 -17.789683 0.0000 Minimization converged after 39 steps. Maximum force component: 8.578647215660892e-11 eV/Angstrom Maximum stress component: 7.266242501676467e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[0.00000000e+00 2.50000000e-01 5.28445172e-01] [0.00000000e+00 7.50000000e-01 4.71554828e-01] [5.00000000e-01 7.50000000e-01 2.84451719e-02] [5.00000000e-01 2.50000000e-01 9.71554828e-01] [3.41168868e-38 9.69773887e-01 8.34838665e-01] [0.00000000e+00 5.30226113e-01 8.34838665e-01] [1.30647831e-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, -2.4792037902768053e-37, -6.347661126489531e-85], [-8.049404802528657e-39, 7.134659944488036, -1.0947929328358344e-48], [3.3146190062454076e-100, -2.2390789119632776e-47, 8.740616912158629]]) forces = [[ 3.25319682e-111 -2.19758723e-058 8.57864722e-011] [ 4.96082872e-071 -4.39707367e-032 -8.57864722e-011] [-9.92165744e-071 8.79414735e-032 8.57864722e-011] [ 9.92165744e-071 -8.79414735e-032 -8.57864722e-011] [-6.30277641e-050 5.58652068e-011 1.91718354e-011] [ 6.30277641e-050 -5.58652068e-011 1.91718354e-011] [-6.30277641e-050 5.58652068e-011 -1.91718354e-011] [ 6.30277641e-050 -5.58652068e-011 -1.91718354e-011] [-6.30277641e-050 5.58652068e-011 1.91718354e-011] [ 6.30277641e-050 -5.58652068e-011 1.91718354e-011] [-6.30277641e-050 5.58652068e-011 -1.91718354e-011] [ 6.30277641e-050 -5.58652068e-011 -1.91718354e-011]] stress = [ 7.26624250e-12 1.07377974e-12 -9.57683540e-13 5.26218928e-60 1.46984631e-98 5.73778951e-51] 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