Open Log  '    Si.log '       # Set output files
Open Error '    Si.error  '
Open output '    Si.out '

Psi_Memory 1000
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 1
MAx_Specific_Atoms 2

Max_TotalPsi 20
MinPsi 15


SuperCell             # Define the crystal
  Scale 10.3
  A ( 0.5000000, 0.500000,  0.000000)
  B ( 0.000000,  0.500000,  0.500000)
  C ( 0.500000,  0.000000,  0.500000)


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include  ' /gpfs0/physp2/dellnw3/Si/pwpaw/SolidData/SharedFiles/444                         '
  Include ' /gpfs0/physp2/dellnw3/Si/pwpaw/SolidData/SharedFiles/diamond.sym                  '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/dellnw3/Si/pwpaw/SolidData/SharedFiles/Si-LDA-potentialfile                       '

Atom_List FRAC_POSITION
  Si1  Si (0.125,0.125,0.125)
  Si2  Si (-0.125,-0.125,-0.125)
End


FORCES_ALWAYS_CALC_H
Mix_Veff
V_NewMix 0.4 0.2
Dij_NewMix 0.4 0.2
Mix_SecondValue 0.2
Store_Lowest_Energy ' Si    '
Set_Name Force_Name '   Si.forces'
Set_Name Position_Archive_Name '   Si.positions'


Initialize_System


Relax charge 50 1.E-7



Quit