head Test calculation: Stillinger-Weber silicon ground state and compression

% Set convergence tolerance for CG
fact,gtol,1e-16
  
% read in material definitions
mate,dire
 'Au-Cd(B2)'
  3.5 0 0
  0 3.5 0
  0 0 3.5

  2
  79 0 0 0
  48 1.75 1.75 1.75
  1
  1
  
% read in constitutive information
cons,kim,LennardJones612_UniversalShifted__MO_959249795837_002

% check equilibrium
equi,,  
% Find optimal lattice parameters and reset lattice
opti,,1

% Apply deformation gradient
defo,dire,,relx,,sing
1 0 0
0 1 0
0 0 1
  
end
stop