Example: NaCl fractional coordinates¶
#!/bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
Gradients True
End
System
ATOMS
Na 0 0 0
Cl 0.5 0.5 0.5
END
FractionalCoords yes
Lattice
0.000 2.285 2.285
2.285 0.000 2.285
2.285 2.285 0.000
End
End
Engine DFTB
ResourcesDir Demo
Model DFTB0
DispersionCorrection Auto
KSpace
Type Symmetric
Symmetric KInteg=3
End
EndEngine
eor