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

Psi_Memory 800
Proj_Memory 100
Ylm_Memory 100
Bloch_Memory 100

Spin

Max_AtomTypes 2
MAx_Specific_Atoms 2

Max_TotalPsi 25
MinPsi 20


SuperCell             # Define the crystal
Scale 7.4
  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/CrN/pwpaw/SolidData/SharedFiles/888                        '
  Include ' /gpfs0/physp2/dellnw3/CrN/pwpaw/SolidData/SharedFiles/fcc.sym                     '

End


PlaneWave_CutOffs
 Gcut_LOW 5
 Gcut_HIGH 10
End


Include ' /gpfs0/physp2/dellnw3/CrN/pwpaw/SolidData/SharedFiles/CrN-GGA-potentialfile                     '

Atom_List FRAC_POSITION
  Cr1  Cr ( 0.0000000,0.0,0.0)
  N1  N ( 0.5,0.5,0.5)
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 ' CrN '
Set_Name Force_Name 'CrN.forces'
Set_Name Position_Archive_Name 'CrN.positions'


Initialize_System


Relax charge 50 1.E-7



Quit