SCM: Examples BAND

Atomic energies

Sample directory: band/H_ref/

This example consists of several atomic energy calculations:

Formation energy of the H-atom w.r.t. spherical atom.
Formation energy of the H-atom w.r.t. spherical atom
Spin polarization energy of the H-atom w.r.t. spherical atom
Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom
Spin polarization energy of the H-atom w.r.t. spin unrestricted atom
Spin polarization (relativistic) energy of the H-atom w.r.t. spin unrestricted atom

Only the first run is given here:

$ADFBIN/band << eor
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

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