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

Psi_Memory 1000
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 2
MAx_Specific_Atoms 2

Max_TotalPsi 25
MinPsi 20


SuperCell             # Define the crystal
Scale 10.1
  A ( 0.50000000, 0.5000000,  0.000000)
  B ( 0.000000,  0.5000000,  0.5000000)
  C ( 0.5000000,  0.000000,  0.5000000)


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include  ' /gpfs0/physp2/harrisdt/paw/gap/SolidData/SharedFiles/444                         '
  Include ' /gpfs0/physp2/harrisdt/paw/gap/SolidData/SharedFiles/zincblende.sym               '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/harrisdt/paw/gap/SolidData/SharedFiles/GaP-LDA-potentialfile                      '

Atom_List FRAC_POSITION
  Ga1  Ga ( 0.0, 0.0, 0.0)
  P1   P  ( 0.25, 0.25, 0.25)
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 ' GaP    '
Set_Name Force_Name '   GaP.forces'
Set_Name Position_Archive_Name '   GaP.positions'


Initialize_System


Relax charge 50 1.E-7



Quit