Example: Time-dependent current DFT calculations for a metal¶

Download Cu_resp_NR_ALDA.run

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
DefaultsConvention pre2014

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  0.00  0.00  0.00
End

BasisDefaults
   BasisType DZ
   Core Large
End

END INPUT
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