#
# Input File for G-Cut Comparison of Niobium metal: Nb(rc)= 3.1 (cccvvccvvcv)
#

open Log    'Nbmet.log'        # Set output files
Open Error  'Nbmet.error'
Open output 'Nbmet.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 6.00
  A ( 0.5000000,  0.5000000, -0.5000000)
  B ( 0.5000000, -0.5000000,  0.5000000) 
  C (-0.5000000,  0.5000000,  0.5000000) 


  Gauss_Width  0.001
  BZ_Method   GAUSS

  Include '/gpfs0/physp2/tumblejr/solids/niobium/Nbmet/Nbm1/Nbmet_Nbm1.k-points-list'
  Include '/gpfs0/physp2/tumblejr/solids/niobium/Nbmet/Nbmet.crystal-symmetry'
End


PlaneWave_CutOffs 
 Gcut_LOW 8
 Gcut_HIGH 16
End 


Include '/gpfs0/physp2/tumblejr/atoms/niobium/Nbmet/Nb.atomicdata'


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

Atom_List Frac_Position 
  Nb1  Nb (0.0000000,0.00000000,0.0000000)
End 

FORCES_ALWAYS_CALC_H
Mix_Veff
V_NewMix 0.2 0.1
Dij_NewMix 0.2 0.1
Mix_SecondValue 0.2
FORCES_ALWAYS_CALC_H
Store_Lowest_Energy 'Nbmet'
Set_Name Force_Name 'Nbmet.forces'
Set_Name Position_Archive_Name 'Nbmet.positions'

Initialize_System
#Load_solution '../run1/CdSe.wfn'

Relax charge 100 1.E-7
#Relax Geometry 20 'NULL' 20 1.e-5 0.0001 0.1 1.e5 
                         #maxIter,Tol,ForceTol,MaxMove,ConditionNo
#?????
#Plot 3dsetup
#x 14.414831 0.0        0.0
#y 0.0       12.48361   0.0
#z 0.0       0.0        11.824017
#o 0.0       4.1612033  0.0
#Bond 4.5
#Bondtol 0.001
#Grid 5 5 5
#end
#Plot 3datom
#?????

Quit