Pd bulk

Sample directory: band/e_Pd/

This example does not add much to what has already been treated above (e.g. NaCl bulk example). The main things to note are the specification of a scalar relativistic ZORA calculation, and the fact that symmetry information will be printed on output.

$ADFBIN/band << eor
Title Pd bulk 

Comment
 Technical
   Hybrid k space integration (3D)
   Reasonable real space integration accuracy
   Definitions of variables
 Features
   Lattice   : 3D
   Unit cell : 1 atom
   Basis     : NO+STO w/ core
   Options   : spin restricted, scalar relativistic,
               numerical fit functions
               Full symmetry
End

KGRPX 1
Kspace 5
Accuracy 4.0

Print SYMMETRY

Relativistic ZORA

Define
 halflatt=7.35/2
End

Lattice :: FCC
  0        halflatt halflatt
  halflatt 0        halflatt
  halflatt halflatt 0
End

Atoms Pd
  0.0
End

...
END INPUT
eor