#
#  Input file for g-cut comparison of Rhodium metal: Rh(rc)= 2.5 (cccvvccvvcv)
#

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

Psi_Memory 800
Proj_Memory 50
Ylm_Memory 50
Bloch_Memory 50

Spin

Max_AtomTypes 1
MAx_Specific_Atoms 1

Max_TotalPsi 30
MinPsi  20

SuperCell            # Define the crystal
  Scale 6.90
  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/rhodium/Rhmet/Rhm1/Rhmet_Rhm1.k-points-list'
 Include '/gpfs0/physp2/tumblejr/solids/rhodium/Rhmet/Rhmet.crystal-symmetry'

  Gauss_Width  0.001
  BZ_Method   GAUSS
End 

PlaneWave_Cutoffs
  Gcut_LOW  8
  Gcut_HIGH  16
End 


Include '/gpfs0/physp2/tumblejr/atoms/rhodium/Rhmet/Rh.atomicdata'

AtomType_Occupancy Rh
   Orbitals_Size 5
   Valence_Orbitals 1 2 3 4 5
   Valence_occupancy 2 2 6 0 7
   Spinup_Valence_occupancy 1 1 3 0 5
   Spindn_Valence_occupancy 1 1 3 0 2
End

Atom_List Frac_Position
Rh1 Rh  (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 'Rhmet'
Set_Name Force_Name 'Rhmet.forces'
Set_Name Position_Archive_Name 'Rhmet.positions'


Initialize_System
#Load_solution 'Rhmet.wfn'
Relax charge 100   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