#
#  Input file for g-cut comparison of Krypton solid: Kr(rc)= 3.5 (cccvccvv)
#

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

Psi_Memory 800
Proj_Memory 50
Ylm_Memory 50
Bloch_Memory 50

Max_AtomTypes 1
MAx_Specific_Atoms 1

Max_TotalPsi 30
MinPsi  20

SuperCell             # Define the crystal
  Scale 9.56
  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/krypton/Krmet/Krm1/Krmet_Krm1.k-points-list'
 Include '/gpfs0/physp2/tumblejr/solids/krypton/Krmet/Krmet.crystal-symmetry'

  Gauss_Width  0.001
  BZ_Method   GAUSS
End 

PlaneWave_Cutoffs
  Gcut_LOW  8
  Gcut_HIGH  16
End 

Include '/gpfs0/physp2/tumblejr/atoms/krypton/Krmet/Kr.atomicdata'

AtomType_Occupancy Kr
   Orbitals_Size 3
   Valence_Orbitals 1 2 3
   Valence_occupancy 2 6 10
End

Atom_List Frac_Position
Kr1 Kr  (0.000000000,0.000000000,0.000000000)
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 'Krmet'
Set_Name Force_Name 'Krmet.forces'
Set_Name Position_Archive_Name 'Krmet.positions'


Initialize_System
#Load_solution 'Krmet.wfn'
Relax charge 100   1.0E-6
#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