#!/bin/sh 


$ADFBIN/band << eor
DefaultsConvention 2014

Title TiF3

Relativistic ZORA SPIN

esr 
end 
 
Units 
   Length Angstrom 
End 

Define 
   RTIF = 1.78
   RY  = RTIF*SQRT(3)/2
End 

Atoms
   Ti  0.0  0.0     0.0 
   F   0.0  RTIF    0.0
   F  -RY  -RTIF/2  0.0
   F   RY  -RTIF/2  0.0
end 

BasisDefaults
   BasisType DZ
   Core None
End

END INPUT
eor