Time-dependent current DFT calculations for a metal

Sample directory: band/Cu_resp_NR_ALDA/

This example shows how to calculate the dielectric function for a metal. The RESPONSE keyblock is as usual. In the manual it is explained that the KSPACE parameter should be chosen with care.

$ADFBIN/band << eor
Title: response of Cu within ALDA  

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 (DZ/Cu.2p)
   Options   : ALDA
End

kspace  7
Accuracy 4.0

RESPONSE
 nfreq   2 
 strtfr  0.10d0
 endfr   0.25d0
END

Units
 Length Angstrom
End

Define
 halflatt=3.61/2
End

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

Atoms Cu  
  0.0
End

BasisDefaults
BasisType DZ
Core Large
End

END INPUT
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