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
