Ne bulk

Sample directory: band/Ne/

$ADFBIN/band << eor
Title Ne matrix 4.2 K

Comment
 Technical
   Hybrid k space integration (3D) (high)
   Reasonable real space integration accuracy
   Definitions of variables
 Features
   Lattice   : 3D
   Unit cell : 1 atom
   Basis     : NO+STO w/o core
End

Kspace 9
Accuracy 4.0

Units
 Length Angstrom
End

Define
 halflatt=4.43/2
End

Lattice :: FCC
  0        halflatt halflatt
  halflatt 0        halflatt
  halflatt halflatt 0
End

Atoms Ne
  0.0 0.0 0.0
End

AtomType Ne
Dirac Ne
 3 0
 Valence
 1S
 2S
 2P
SubEnd
 
BasisFunctions
 1S  12.45
 2S   3.65
 2S   1.55
 2P   1.45
 2P   5.50

 3D   2.0
 4F   3.0
SubEnd
 
FitFunctions
 3S         2.9000
 3S         4.0900
 3S         5.7700
 3S         8.1400
 2S         8.3300
 2S        12.5200
 2S        18.8100
 1S        17.2000
 3P         3.1000
 3P         4.8000
 3P         7.4200
 2P         8.4100
 2P        14.1000
 3D         2.9000
 3D         5.6700
 3D        11.1000
 4F         3.9500
 4F         8.0000
 5G         5.0000
SubEnd
End

END INPUT
eor