Open Log  ' Al2.log '       # Set output files
Open Error ' Al2.error  '
Open output ' Al2.out '

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 2
MAx_Specific_Atoms 10

Max_TotalPsi 100
MinPsi 60


SuperCell             # Define the crystal
Scale 09.2
  A ( 0.50000000, 0.288675134594813,  0.91031508)
  B ( -0.500000,  0.288675134594813,  0.91031508)
  C ( 0.0000000,  -0.577350269189626,  0.91031508)


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include  ' /gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/SolidData/SharedFiles/883           '
  Include ' /gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/SolidData/SharedFiles/corundum.sym   '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/SolidData/SharedFiles/Al2O3-LDA-potentialfile      '

Include ' /gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/SolidData/SharedFiles/corundum.pos                 '

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 ' Al2 '
Set_Name Force_Name 'Al2.forces'
Set_Name Position_Archive_Name 'Al2.positions'


Initialize_System


Relax charge 50 1.E-7



Quit