#
#  Input file for  LiBr g-cut comparison: Li(rc) = 2.25 , Br(rc) = 2.9
#

open Log    'LiBr.log'        # Set output files
Open Error  'LiBr.error'
Open output 'LiBr.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 9.80
  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/lithium/LiBr/LiBr.k-points-list'
 


 Include '/gpfs0/physp2/tumblejr/solids/lithium/LiBr/LiBr.crystal-symmetry'

  Gauss_Width  0.001
  BZ_Method   GAUSS
End 

PlaneWave_Cutoffs
  Gcut_LOW  8  
  Gcut_HIGH  16
End 


Include '/gpfs0/physp2/tumblejr/atoms/lithium/LiBr/Li/Li.atomicdata'
Include '/gpfs0/physp2/tumblejr/atoms/lithium/LiBr/Br/Br.atomicdata'

AtomType_Occupancy Li
   Orbitals_Size 3
   Valence_Orbitals 1 2 3
   Valence_occupancy 2 1 0
End

AtomType_Occupancy Br
   Orbitals_Size 3
   Valence_Orbitals 1 2 3
   Valence_occupancy 2 5 10
End

Atom_List Frac_Position
Br1 Br 0.000000000  0.000000000  0.000000000
Li1 Li 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 'LiBr'
Set_Name Force_Name 'LiBr.forces'
Set_Name Position_Archive_Name 'LiBr.positions'


Initialize_System
#Load_solution 'LiBr.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