Example: NaCl slab¶
#! /bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
Gradients True
End
System
Atoms
Na 0 0 0
Cl 0 2.23 0
Na 0 0 40
Cl 0 2.23 40
End
Charge 0
Lattice
6 0 0
0 6 0
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir Demo
useSymmetry yes
KSpace
Type Symmetric
Symmetric KInteg=8
End
Technical
Screening
rMadel 40
DirectionalScreening yes
End
End
EndEngine
eor