# 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 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