head Test calculation: Lattice invariance shear of cubic crystal

% Set convergence tolerance for CG
fact,gtol,1e-16

% read in material definitions
mate,dire
 'Si(diamond)'
  0 1.5 1.5 
  1.5 0 1.5 
  1.5 1.5 0
  2
  14 0 0 0
  14 0.75 0.75 0.75
  1
  1

% read in constitutive information
cons,kim,Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003

% Find optimal lattice parameters and reset lattice
opti,,1

% Compute energy, stress, moduli stepping to final deformation gradient
% defo,dire,,relx,mult,100
% If the cb-kim code include perturbation use the following command
defo,dire,,relx,,mult,100
0.5 -0.5 -0.5
0.5 1.5 0.5
0.0 0.0 1.0

end
stop