Example: Hydrogen on Pt surface

Download H_on_Pt.run

This example is in many ways similar to the Pt slab example. We refer to the explanations in that example for details. Suffice it to say here that the convergence criteria have again been chosen such that also difficult slab calculations have a good chance to converge. Further, this calculation is once again at the spin-orbit relativistic level. The geometry is such that two layers of Pt are covered by a hydrogen layer.

...

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Hydrogen on platinum

Comment
 Technical
   Low quadratic K space integration
   Low real space integration accuracy
 Features
   Lattice   : 2D
   Unit cell : 4 atoms, 1x1
   Basis     : NO+STO
   Options   : Spinorbit ZORA
End

SCF
   Mixing 0.1
   Iterations 100
End

Convergence
   Degenerate default
   Criterion 1e-6
End

DIIS
   NCycleDamp 0
   DiMix 0.15
End

KSpace 3
Accuracy 3

Relativistic ZORA SPIN

Dependency Basis=1E-8

Define
   latt=7.41
   lvec=latt/SQRT(2.0)
   ysh=lvec/SQRT(3.0)
   dlay=latt/SQRT(3.0)
   height=3.0
End

Lattice
   SQRT(3.0)*lvec/2.0  0.5*lvec
   SQRT(3.0)*lvec/2.0 -0.5*lvec
End

Atoms
   Pt   0.0  0.0   0    :: layer 1
   Pt  -ysh  0.0  -dlay :: layer 2
   H    0.0  0.0   height
End

END INPUT
eor