Example: Hydrogen on Pt surface¶
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