#
#  Input file for g-cut comparison of Strontium metal: Sr(rc)= 4.0  (cccvvccvvc)
#

open Log    'Srmet.log'        # Set output files
Open Error  'Srmet.error'
Open output 'Srmet.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 11.03
  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/strontium/Srmet/Srm1/Srmet_Srm1.k-points-list'
 Include '/gpfs0/physp2/tumblejr/solids/strontium/Srmet/Srmet.crystal-symmetry'

  Gauss_Width  0.001
  BZ_Method   GAUSS
End 

PlaneWave_Cutoffs
  Gcut_LOW  8
  Gcut_HIGH  16
End 


Include '/gpfs0/physp2/tumblejr/atoms/strontium/Srmet/Sr.atomicdata'

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

Atom_List Frac_Position
Sr1 Sr  (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 'Srmet'
Set_Name Force_Name 'Srmet.forces'
Set_Name Position_Archive_Name 'Srmet.positions'


Initialize_System
#Load_solution 'Srmet.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