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
 'Al-Ni(L12)'
  4.0 0 0 
  0 4.0 0 
  0 0 4.0
  4
  13 0 0 0
  28 0 2.0 2.0
  28 2.0 0 2.0
 28 2.0 2.0 0
  1
  1
  1
  1
  
% read in constitutive information
cons,kim,IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_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