Example: H on perovskite with the COSMO solvation model¶

#! /bin/sh

# 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.

$AMSBIN/ams <<eor

Task SinglePoint 

System
   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
End

Properties 
   Gradients True
End

Engine Band
   TITLE Hydrogen on Perovskite wit solvation

   Solvation
      Enabled True
      Surf Delley
      charge method=inver
      Solvent
         Eps 78.4
         Rad 1.4
      End
   End

   PeriodicSolvation
      nstar 3
      SymmetrizeSurfacePoints true
      RemovePointsWithNegativeZ true
   End

   Screening
      rmadel 30 ! to speed up the calculation
   End

   Convergence
      Criterion 1.0e-4
   End

   Basis
      Type SZ
      Core Large
   End
EndEngine
eor