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: EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 ==== 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 12:01:42 -40.005104 0.372225 BFGS: 1 12:01:42 -40.009522 0.350744 BFGS: 2 12:01:42 -40.039368 0.158433 BFGS: 3 12:01:42 -40.049860 0.126296 BFGS: 4 12:01:42 -40.051325 0.119684 BFGS: 5 12:01:42 -40.059616 0.127705 BFGS: 6 12:01:42 -40.062239 0.147483 BFGS: 7 12:01:42 -40.063701 0.164224 BFGS: 8 12:01:42 -40.064668 0.173175 BFGS: 9 12:01:42 -40.068713 0.205472 BFGS: 10 12:01:42 -40.074606 0.240676 BFGS: 11 12:01:42 -40.080778 0.262926 BFGS: 12 12:01:42 -40.087198 0.270944 BFGS: 13 12:01:42 -40.093725 0.276596 BFGS: 14 12:01:42 -40.100272 0.317084 BFGS: 15 12:01:42 -40.106906 0.345219 BFGS: 16 12:01:42 -40.113951 0.348964 BFGS: 17 12:01:42 -40.118993 0.308153 BFGS: 18 12:01:42 -40.122395 0.248805 BFGS: 19 12:01:42 -40.125405 0.189108 BFGS: 20 12:01:42 -40.130711 0.154324 BFGS: 21 12:01:42 -40.135751 0.156848 BFGS: 22 12:01:42 -40.138470 0.109155 BFGS: 23 12:01:42 -40.139071 0.071827 BFGS: 24 12:01:42 -40.139318 0.053178 BFGS: 25 12:01:42 -40.139772 0.030687 BFGS: 26 12:01:42 -40.140127 0.017571 BFGS: 27 12:01:42 -40.140265 0.008290 BFGS: 28 12:01:43 -40.140280 0.001806 BFGS: 29 12:01:43 -40.140281 0.000129 BFGS: 30 12:01:43 -40.140281 0.000005 BFGS: 31 12:01:43 -40.140281 0.000001 BFGS: 32 12:01:43 -40.140281 0.000000 BFGS: 33 12:01:43 -40.140281 0.000000 Minimization converged after 33 steps. Maximum force component: 3.42860870104116e-09 eV/Angstrom Maximum stress component: 1.8472737212877207e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.75295128e-01 2.50000000e-01] [0.00000000e+00 4.24704872e-01 7.50000000e-01] [5.00000000e-01 7.52951282e-02 2.50000000e-01] [5.00000000e-01 9.24704872e-01 7.50000000e-01] [4.38606401e-36 8.52589262e-01 2.50000000e-01] [0.00000000e+00 1.47410738e-01 7.50000000e-01] [5.00000000e-01 3.52589262e-01 2.50000000e-01] [5.00000000e-01 6.47410738e-01 7.50000000e-01]] cellpar = Cell([[3.4286410735524835, 1.3220925368867437e-36, 0.0], [8.24681856276556e-36, 10.563853689558842, 0.0], [0.0, 0.0, 4.115280512897065]]) forces = [[ 5.28265801e-33 -3.42860870e-09 0.00000000e+00] [ 2.11306320e-32 3.42860870e-09 0.00000000e+00] [ 1.58479740e-32 -3.42860870e-09 0.00000000e+00] [ 1.05653160e-32 3.42860870e-09 0.00000000e+00] [-1.05653160e-32 1.22381073e-09 0.00000000e+00] [ 1.05653160e-32 -1.22381073e-09 0.00000000e+00] [ 9.55384784e-46 1.22381073e-09 0.00000000e+00] [ 2.11306320e-32 -1.22381073e-09 0.00000000e+00]] stress = [ 4.47669861e-12 -1.43864080e-11 1.84727372e-11 0.00000000e+00 0.00000000e+00 -1.10109510e-46] energy per atom = -5.017535068609358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0