#! /bin/sh $ADFBIN/band << eor DefaultsConvention pre2014 Title Formation energy of the H-atom w.r.t. spherical atom Comment Technical Quadratic K space integration High real space integration accuracy Features Lattice : 2D, quasi atom Unit cell : 1 atom, 1x1 Basis : NO+STO End Kspace 5 Accuracy 5.0 Convergence Criterion 1E-6 End Define far=20.0 End Lattice far 0.0 0.0 0.0 far 0.0 End Atoms H 0.0 0.0 0.0 End AtomType H Dirac H 1 0 VALENCE 1S 1 SubEnd BasisFunctions 1S 1.58 2P 1.0 SubEnd FitFunctions 1S 3.16 1S 2.09 1S 1.38 2S 1.50 2P 4.00 2P 2.65 2P 1.75 3D 4.00 3D 2.50 4F 3.00 5G 4.00 SubEnd End END INPUT eor rm RUNKF $ADFBIN/band << eor DefaultsConvention pre2014 Title Spin polarization energy of the H-atom w.r.t. spherical atom Comment Technical Quadratic K space integration High real space integration accuracy Features Lattice : 2D, quasi atom Unit cell : 1 atom, 1x1 Basis : NO+STO Options : Spin unrestricted End Kspace 5 Accuracy 5.0 Convergence Criterion 1E-6 End Define far=20.0 End Unrestricted Lattice far 0.0 0.0 0.0 far 0.0 End Atoms H 0.0 0.0 0.0 End AtomType H Dirac H 1 0 VALENCE 1S 1 SubEnd BasisFunctions 1S 1.58 2P 1.0 SubEnd FitFunctions 1S 3.16 1S 2.09 1S 1.38 2S 1.50 2P 4.00 2P 2.65 2P 1.75 3D 4.00 3D 2.50 4F 3.00 5G 4.00 SubEnd End END INPUT eor rm RUNKF $ADFBIN/band << eor DefaultsConvention pre2014 Title Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom Comment Technical Quadratic K space integration High real space integration accuracy Features Lattice : 2D, quasi atom Unit cell : 1 atom, 1x1 Basis : NO+STO Options : Spin unrestricted and scalar relativistic Zora End Kspace 5 Accuracy 5.0 Convergence Criterion 1E-6 End Define far=20.0 End Unrestricted Relativistic ZORA Lattice far 0.0 0.0 0.0 far 0.0 End Atoms H 0.0 0.0 0.0 End AtomType H Dirac H 1 0 VALENCE 1S 1 SubEnd BasisFunctions 1S 1.58 2P 1.0 SubEnd FitFunctions 1S 3.16 1S 2.09 1S 1.38 2S 1.50 2P 4.00 2P 2.65 2P 1.75 3D 4.00 3D 2.50 4F 3.00 5G 4.00 SubEnd End END INPUT eor rm RUNKF $ADFBIN/band << eor DefaultsConvention pre2014 Title Spin polarization energy of the H-atom w.r.t. spin unrestricted atom Comment Technical Quadratic K space integration High real space integration accuracy Features Lattice : 2D, quasi atom Unit cell : 1 atom, 1x1 Basis : NO+STO Options : Spin unrestricted, unrestricted reference End Kspace 5 Accuracy 5.0 Convergence Criterion 1E-6 End Define far=20.0 End Unrestricted Reference Lattice far 0.0 0.0 0.0 far 0.0 End Atoms H 0.0 0.0 0.0 End AtomType H Dirac H 1 0 VALENCE 1S 1 SubEnd BasisFunctions 1S 1.58 2P 1.0 SubEnd FitFunctions 1S 3.16 1S 2.09 1S 1.38 2S 1.50 2P 4.00 2P 2.65 2P 1.75 3D 4.00 3D 2.50 4F 3.00 5G 4.00 SubEnd End END INPUT eor rm RUNKF $ADFBIN/band << eor DefaultsConvention pre2014 Title Spin polarization (relativistic) energy of the H-atom w.r.t. spin unrestricted atom Comment Technical Quadratic K space integration High real space integration accuracy Features Lattice : 2D, quasi atom Unit cell : 1 atom, 1x1 Basis : NO+STO Options : Spin unrestricted, scalar relativistic, unrestricted reference End Kspace 5 Accuracy 5.0 Convergence Criterion 1E-6 End Define far=20.0 End Unrestricted Reference Relativistic ZORA Lattice far 0.0 0.0 0.0 far 0.0 End Atoms H 0.0 0.0 0.0 End AtomType H Dirac H 1 0 VALENCE 1S 1.0 SubEnd BasisFunctions 1S 1.58 2P 1.0 SubEnd FitFunctions 1S 3.16 1S 2.09 1S 1.38 2S 1.50 2P 4.00 2P 2.65 2P 1.75 3D 4.00 3D 2.50 4F 3.00 5G 4.00 SubEnd End END INPUT eor