element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 14:37:44 -39.883472 0.739243 BFGS: 1 14:37:44 -39.898053 0.713918 BFGS: 2 14:37:44 -39.957080 0.591910 BFGS: 3 14:37:44 -40.000171 0.465796 BFGS: 4 14:37:44 -40.027847 0.336950 BFGS: 5 14:37:44 -40.041599 0.274427 BFGS: 6 14:37:44 -40.045635 0.339632 BFGS: 7 14:37:44 -40.050061 0.371816 BFGS: 8 14:37:44 -40.060932 0.394964 BFGS: 9 14:37:44 -40.073384 0.369966 BFGS: 10 14:37:44 -40.084883 0.296801 BFGS: 11 14:37:44 -40.094021 0.193840 BFGS: 12 14:37:44 -40.100340 0.160414 BFGS: 13 14:37:44 -40.104487 0.144040 BFGS: 14 14:37:44 -40.110473 0.102650 BFGS: 15 14:37:44 -40.113692 0.076508 BFGS: 16 14:37:44 -40.114497 0.042889 BFGS: 17 14:37:44 -40.114676 0.034205 BFGS: 18 14:37:44 -40.114801 0.038784 BFGS: 19 14:37:44 -40.115083 0.041553 BFGS: 20 14:37:44 -40.115474 0.036280 BFGS: 21 14:37:44 -40.115801 0.024018 BFGS: 22 14:37:44 -40.115916 0.016521 BFGS: 23 14:37:44 -40.115944 0.020912 BFGS: 24 14:37:44 -40.115973 0.023855 BFGS: 25 14:37:44 -40.116043 0.027609 BFGS: 26 14:37:44 -40.116188 0.030178 BFGS: 27 14:37:44 -40.116431 0.027229 BFGS: 28 14:37:44 -40.116662 0.015559 BFGS: 29 14:37:44 -40.116760 0.005094 BFGS: 30 14:37:44 -40.116774 0.000548 BFGS: 31 14:37:44 -40.116775 0.000062 BFGS: 32 14:37:44 -40.116775 0.000004 BFGS: 33 14:37:44 -40.116775 0.000000 BFGS: 34 14:37:44 -40.116775 0.000000 BFGS: 35 14:37:44 -40.116775 0.000000 Minimization converged after 35 steps. Maximum force component: 1.9967256276381208e-09 eV/Angstrom Maximum stress component: 2.0210022756377222e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.73798001e-01 2.50000000e-01] [0.00000000e+00 4.26201999e-01 7.50000000e-01] [5.00000000e-01 7.37980015e-02 2.50000000e-01] [5.00000000e-01 9.26201999e-01 7.50000000e-01] [1.46879397e-38 8.48255781e-01 2.50000000e-01] [0.00000000e+00 1.51744219e-01 7.50000000e-01] [5.00000000e-01 3.48255781e-01 2.50000000e-01] [5.00000000e-01 6.51744219e-01 7.50000000e-01]] cellpar = Cell([[3.121328515211565, -6.287177114739651e-37, 0.0], [7.109259083223175e-37, 10.04998410761739, 0.0], [0.0, 0.0, 4.251127458317644]]) forces = [[ 9.61833609e-33 1.56742401e-09 0.00000000e+00] [-1.44275041e-32 -1.56742401e-09 0.00000000e+00] [ 1.10878020e-46 1.56742401e-09 0.00000000e+00] [-1.10878020e-46 -1.56742401e-09 0.00000000e+00] [-1.41246391e-46 -1.99672563e-09 0.00000000e+00] [-3.84733443e-32 1.99672563e-09 0.00000000e+00] [ 1.44275041e-32 -1.99672563e-09 -6.54989894e-33] [-7.69466887e-32 1.99672563e-09 0.00000000e+00]] stress = [ 8.44887416e-11 2.02100228e-10 8.90475676e-11 0.00000000e+00 0.00000000e+00 -1.57172151e-33] energy per atom = -5.014596837271394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0