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 16:16:46 -39.883472 0.7392 BFGS: 1 16:16:46 -39.898053 0.7139 BFGS: 2 16:16:46 -39.957080 0.5919 BFGS: 3 16:16:46 -40.000171 0.4658 BFGS: 4 16:16:46 -40.027847 0.3369 BFGS: 5 16:16:46 -40.041599 0.2744 BFGS: 6 16:16:46 -40.045635 0.3396 BFGS: 7 16:16:46 -40.050061 0.3718 BFGS: 8 16:16:46 -40.060932 0.3950 BFGS: 9 16:16:46 -40.073384 0.3700 BFGS: 10 16:16:46 -40.084883 0.2968 BFGS: 11 16:16:46 -40.094021 0.1938 BFGS: 12 16:16:46 -40.100340 0.1604 BFGS: 13 16:16:46 -40.104487 0.1440 BFGS: 14 16:16:46 -40.110473 0.1027 BFGS: 15 16:16:46 -40.113692 0.0765 BFGS: 16 16:16:46 -40.114497 0.0429 BFGS: 17 16:16:46 -40.114676 0.0342 BFGS: 18 16:16:46 -40.114801 0.0388 BFGS: 19 16:16:46 -40.115083 0.0416 BFGS: 20 16:16:46 -40.115474 0.0363 BFGS: 21 16:16:46 -40.115801 0.0240 BFGS: 22 16:16:46 -40.115916 0.0165 BFGS: 23 16:16:46 -40.115944 0.0209 BFGS: 24 16:16:46 -40.115973 0.0239 BFGS: 25 16:16:46 -40.116043 0.0276 BFGS: 26 16:16:46 -40.116188 0.0302 BFGS: 27 16:16:46 -40.116431 0.0272 BFGS: 28 16:16:46 -40.116662 0.0156 BFGS: 29 16:16:46 -40.116760 0.0051 BFGS: 30 16:16:46 -40.116774 0.0005 BFGS: 31 16:16:46 -40.116775 0.0001 BFGS: 32 16:16:46 -40.116775 0.0000 BFGS: 33 16:16:46 -40.116775 0.0000 BFGS: 34 16:16:46 -40.116775 0.0000 BFGS: 35 16:16:46 -40.116775 0.0000 Minimization converged after 35 steps. Maximum force component: 1.9967197533246354e-09 eV/Angstrom Maximum stress component: 2.0209970119503547e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.76158192e-37 5.73798001e-01 2.50000000e-01] [2.23776893e-36 4.26201999e-01 7.50000000e-01] [5.00000000e-01 7.37980015e-02 2.50000000e-01] [5.00000000e-01 9.26201999e-01 7.50000000e-01] [7.40538482e-37 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([[3.121328515211567, -2.317959172716368e-36, 0.0], [7.046649615067316e-37, 10.049984107617382, 0.0], [0.0, 0.0, 4.251127458317645]]) forces = [[ 7.69466887e-32 1.56742948e-09 2.61995957e-32] [ 2.76527162e-32 -1.56742948e-09 -1.30997979e-32] [ 7.69466887e-32 1.56742948e-09 2.61995957e-32] [ 4.80916804e-32 -1.56742948e-09 0.00000000e+00] [-1.92366722e-32 -1.99671975e-09 0.00000000e+00] [-7.69466887e-32 1.99671975e-09 0.00000000e+00] [-2.16412562e-32 -1.99671975e-09 0.00000000e+00] [-3.84733443e-32 1.99671975e-09 0.00000000e+00]] stress = [8.44891860e-11 2.02099701e-10 8.90477795e-11 0.00000000e+00 0.00000000e+00 7.85860754e-34] energy per atom = -5.014596837271399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0