#
#  Input file for  MgS g-cut comparison: Mg(rc)= 2.5 , S(rc) = 2.4
#

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

Psi_Memory 800
Proj_Memory 50
Ylm_Memory 50
Bloch_Memory 50

Max_AtomTypes 2
MAx_Specific_Atoms 2

Max_TotalPsi 20
MinPsi  12

SuperCell             # Define the crystal
  Scale 9.21
  A (0.50000000000000000, 0.50000000000000000, 0.00000000000000000)
  B (0.00000000000000000, 0.50000000000000000, 0.50000000000000000)
  C (0.50000000000000000, 0.00000000000000000, 0.50000000000000000)

 Include '/gpfs0/physp2/tumblejr/solids/magnesium/MgS/MgS.k-points-list'
 


 Include '/gpfs0/physp2/tumblejr/solids/magnesium/MgS/MgS.crystal-symmetry'

  Gauss_Width  0.001
  BZ_Method   GAUSS
End 

PlaneWave_Cutoffs
  Gcut_LOW  8  
  Gcut_HIGH  16
End 


Include '/gpfs0/physp2/tumblejr/atoms/magnesium/MgS/Mg/Mg.atomicdata'
Include '/gpfs0/physp2/tumblejr/atoms/magnesium/MgS/S/S.atomicdata'

AtomType_Occupancy Mg
   Orbitals_Size 4
   Valence_Orbitals 1 2 3 4
   Valence_occupancy 2 2 6 0
End

AtomType_Occupancy S
   Orbitals_Size 2
   Valence_Orbitals 1 2
   Valence_occupancy 2 4
End

Atom_List Frac_Position
S1 S 0.000000000  0.000000000  0.000000000
Mg1 Mg 0.5000000000  0.5000000000 0.5000000000
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 'MgS'
Set_Name Force_Name 'MgS.forces'
Set_Name Position_Archive_Name 'MgS.positions'


Initialize_System
#Load_solution 'MgS.wfn'
Relax charge 20   1.0E-5
#Relax Geometry 8 'NULL' 3 1.e-6 0.001 0.1 1.e5 
                         #maxIter,Tol,ForceTol,MaxMove,ConditionNo

#Set_Eigenmax 4
#Calculate Band_structure diamondXL 40 1.E-5

Quit