element(s): ['Cu'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6146'] model name: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6146, 0, 0], [0, 3.6146, 0], [0, 0, 3.6146]] ========================================= Step Time Energy fmax BFGS: 0 16:54:39 -14.075654 0.2228 BFGS: 1 16:54:39 -14.077671 0.1996 BFGS: 2 16:54:39 -14.085652 0.0080 BFGS: 3 16:54:40 -14.085664 0.0003 BFGS: 4 16:54:40 -14.085664 0.0000 BFGS: 5 16:54:40 -14.085664 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2915360819105368e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.5878696763938964, 2.8649830814453427e-33, 1.97456640758645e-33], [-1.2602763022994296e-32, 3.5878696763938964, 4.3280604195503986e-19], [3.4034734238873556e-34, 4.328060419550384e-19, 3.5878696763938964]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.29153608e-12 -1.29153608e-12 -1.29153608e-12 -6.56050304e-29 8.71315960e-62 3.37113217e-61] energy per atom = -3.521416067022807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0