Open Log  '  Li2O.log '       # Set output files
Open Error '  Li2O.error  '
Open output '  Li2O.out '

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100



Max_AtomTypes 2
MAx_Specific_Atoms 3

Max_TotalPsi 20
MinPsi 15


SuperCell             # Define the crystal
Scale 8.5
  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/dellnw3/Li2O/pwpaw/SolidData/SharedFiles/444                       '
  Include ' /gpfs0/physp2/dellnw3/Li2O/pwpaw/SolidData/SharedFiles/fcc.sym                    '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/dellnw3/Li2O/pwpaw/SolidData/SharedFiles/Li2O-LDA-potentialfile                   '

Atom_List FRAC_POSITION
  Li1  Li ( 0.25, 0.25, 0.25)
  Li2  Li (-0.25,-0.25,-0.25)
  O1   O  ( 0.0,0.0,0.0)
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 ' Li2O  '
Set_Name Force_Name ' Li2O.forces'
Set_Name Position_Archive_Name ' Li2O.positions'


Initialize_System


Relax charge 50 1.E-7



Quit