head Test calculation: Lattice invariance shear of cubic crystal % Set convergence tolerance for CG fact,gtol,1e-16 % read in material definitions mate,dire 'Cu(bcc)' 2 0 0 0 2 0 1.0 1.0 1.0 1 29 0 0 0 1 % read in constitutive information cons,kim,EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 % Find optimal lattice parameters and reset lattice opti,,1 % Compute energy, stress, moduli stepping to final deformation gradient % defo,dire,,nrlx,mult,100 % If the cb-kim code include perturbation use the following command defo,dire,,nrlx,,mult,100 -1.0 -2.0 -2.0 2.0 3.0 2.0 0.0 0.0 1.0 end stop