SCM: Examples BAND

NaCl: ionic fragments

Sample directory: band/NaCl_ionic/
A bulk crystal computation for Sodium Chloride (common salt), starting with charged atoms.
$ADFBIN/band << eor
Title NaCl (from charged atoms)      

Comment
 Technical
   Hybrid K space integration (3D)
   Low real space integration accuracy
   Natural coordinates 
   Lengths in Angstrom
   Parameters Dirac procedure
 Features
   Lattice   : 3D
   Unit cell : 2 atoms
   Basis     : NO w/ core
   Options   : Ionic atoms in startup
 Note: 
   Seems very unstable, highly sensitive to DIIS parameters 
   (and simple damping) and well parameters.
End

Accuracy 3.5 
Kspace 3   
 
Diris
 NCycleDamp 15
End

Units
 Length Angstrom
End
 
Lattice    
0    2.75   2.75   
2.75  0     2.75   
2.75  2.75   0    
End
 
ATOMS Na
0
End
 
Coordinates Natural
Atoms Cl   
  .5  .5  .5 
End

AtomType Na 
Dirac   Na
  4 1
  RADIAL  2000  
  RMin    1E-8
  RMax    200.0
  VALENCE
  1 0
  2 0
  2 1
  3 0 0
SubEnd
 
BasisFunctions
3S   1.75
3P   1.75
SubEnd
 
FitFunctions
  1 0 18.9  
  2 0 30.3  
  2 0 15.5  
  3 0 14.9  
  3 0  8.9 
  4 0  7.8 
  4 0  5.1
  4 0  3.3 
  5 0  2.8 
  5 0  1.9 
  5 0  1.3 
  2 1 14.3 
  3 1  9.9 
  4 1  6.7 
  4 1  3.4 
  5 1  2.4 
  5 1  1.3 
  3 2 10.5 
  4 2  5.4 
  5 2  3.0 
  5 2  1.3  
  4 3  5.8  
  5 3  1.7  
  5 4  2.0 
SubEnd
End

AtomType Cl 
Dirac  Cl
  5 3
  RADIAL  2000
  RMin    1E-8
  RMax    450.0
  RWell   150.0
  VWell   -2.0
  VALENCE    
  1 0
  2 0
  2 1
  3 0
  3 1
SubEnd

FitFunctions
  1 0 29.1
  2 0 49.5  
  2 0 26.1
  3 0 25.8  
  3 0 15.8  
  4 0 14.2  
  4 0  9.4  
  4 0  6.2  
  5 0  5.4  
  5 0  3.8  
  5 0  2.6  

  2 1 21.2  
  3 1 16.5  
  4 1 12.4  
  4 1  6.8  
  5 1  5.1
  5 1  3.1

  3 2 16.6  
  4 2  9.4  
  5 2  5.5  
  5 2  2.6  

  4 3  8.7  
  5 3  3.3  

  5 4  4.0 
SubEnd
End

End Input
eor
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