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

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100


Max_AtomTypes 1
MAx_Specific_Atoms 1

Max_TotalPsi 30
MinPsi 20


SuperCell             # Define the crystal
  Scale 6.0
  A ( 0.50000000, 0.5000000,  -0.5000000)
  B ( 0.5000000, -0.5000000,  0.5000000)
  C ( -0.5000000,  0.5000000,  0.5000000)


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include ' /gpfs0/physp2/natalie/EL/pwpawpaper/crystals/bccMo/SolidData/Sharedfiles/888            '
  Include ' /gpfs0/physp2/natalie/EL/pwpawpaper/crystals/bccMo/SolidData/Sharedfiles/bcc.sym        '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/natalie/EL/pwpawpaper/crystals/bccMo/SolidData/Sharedfiles/Mo-LDA-potentialfile           '

Atom_List Frac_Position
   Mo1   Mo          (0.0,0.0,0.0)
End

FORCES_ALWAYS_CALC_H
Mix_Veff
V_NewMix 0.2 0.1
Dij_NewMix 0.2 0.1
Mix_SecondValue 0.2
Store_Lowest_Energy ' Mo  '
Set_Name Force_Name ' Mo.forces'
Set_Name Position_Archive_Name ' Mo.positions'



Initialize_System


Relax charge 50 1.E-7



Quit