Example: H on perovskite with the COSMO solvation model

Download HonPerovskite_Solvation.run

We want to model H adsorption on a Perovskite surface in a solution, modeled by a COSMO surface.

We create only the COSMO surface above the slab with the RemovePointsWithNegativeZ option.

$ADFBIN/band << eor
DefaultsConvention 2014

TITLE Hydrogen on Perovksite wit solvation

Solvation
   Surf Delley
   charge method=inver
End

PeriodicSolvation
   nstar 3
   RemovePointsWithNegativeZ true
End

Screening
   rmadel 30 ! to speed up the calculation
End

Units
    length Angstrom
    angle Degree
End

Atoms
   H    0.0  0.000000000  0.900000000
   Ca   0.0  0.000000000  0.000000000
   Ca   0.0  3.535533906 -3.535533906
   Ti  -2.5 -3.535533906  0.000000000
   Ti  -2.5  0.000000000 -3.535533906
   O    0.0 -3.535533906  0.000000000
   O    2.5  1.767766953 -1.767766953
   O    2.5 -1.767766953 -1.767766953
End

Lattice
   5.0  0.000000000  0.0
   0.0  7.071067812  0.0
End

Convergence
   Criterion 1.0e-4
End

BasisDefaults
   BasisType SZ
   Core Large
End

end input
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