#
# Input File for G-Cut Comparison of Rubidium solid: Rb(rc)= 4.2 (cccvvccvvc)
#

open Log    'Rbmet.log'        # Set output files
Open Error  'Rbmet.error'
Open output 'Rbmet.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 10.15
  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/rubidium/Rbmet/Rbm2/Rbmet_Rbm2.k-points-list'
  Include '/gpfs0/physp2/tumblejr/solids/rubidium/Rbmet/Rbmet.crystal-symmetry'
End


PlaneWave_CutOffs 
 Gcut_LOW 7
 Gcut_HIGH 14
End 


Include '/gpfs0/physp2/tumblejr/atoms/rubidium/Rbmet/Rb.atomicdata'


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

Atom_List Frac_Position 
  Rb1  Rb (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 'Rbmet'
Set_Name Force_Name 'Rbmet.forces'
Set_Name Position_Archive_Name 'Rbmet.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