Open Log  ' PO4.log '       # Set output files
Open Error ' PO4.error  '
Open output ' PO4.out '

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 2
MAx_Specific_Atoms 5

Max_TotalPsi 120
MinPsi 100


SuperCell             # Define the crystal
  A ( 10.0000000, 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/PO4/pwpaw/SolidData/SharedFiles/122                        '
  Include ' /gpfs0/physp2/dellnw3/PO4/pwpaw/SolidData/SharedFiles/mod.sym                     '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/dellnw3/PO4/pwpaw/SolidData/SharedFiles/PO4-LDA-potentialfile                     '

Atom_List CART_POSITION
  P1  P ( 0.0000000,0.0,0.0)
  O1  O ( '1.8 ','1.8 ','1.8 ')
  O2  O ( '-1.8 ','-1.8 ','1.8 ')
  O3  O ( '-1.8 ','1.8 ','-1.8 ')
  O4  O ( '1.8 ','-1.8 ','-1.8 ')
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 ' PO4 '
Set_Name Force_Name 'PO4.forces'
Set_Name Position_Archive_Name 'PO4.positions'


Initialize_System


Relax charge 50 1.E-7



Quit