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

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 2
MAx_Specific_Atoms 2

Max_TotalPsi 20
MinPsi 10


SuperCell             # Define the crystal
  A ( 20.0000000, 0.000000,  0.000000)
  B ( 0.000000,  10.000000,  0.000000)
  C ( 0.000000,  0.000000,  10.000000)


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include  ' /gpfs0/physp2/dellnw3/organic/SolidData/SharedFiles/122                          '
  Include ' /gpfs0/physp2/dellnw3/organic/SolidData/SharedFiles/mod.sym                       '

End


PlaneWave_CutOffs
 Gcut_LOW 6
 Gcut_HIGH 12
End


Include ' /gpfs0/physp2/dellnw3/organic/SolidData/SharedFiles/OH-LDA-potentialfile                        '

Atom_List CART_POSITION
  O1  O ( 0.0000000,0.0,0.0)
  H1  H ( 2.0 ,0.0,0.0)
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 ' OH  '
Set_Name Force_Name ' OH.forces'
Set_Name Position_Archive_Name ' OH.positions'


Initialize_System


Relax charge 50 1.E-7



Quit