#! /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