dft-agent Si scf                        
           1
     3.348647    0.000000    1.933342
     1.116216    3.157134    1.933342
     0.000000    0.000000    3.866684
   Si
   2
Direct configuration=     1
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
