Example: TD-CDFT for a metal (OldResponse)

Download Cu_resp_NR_ALDA.run

This example demonstrates how to calculate the dielectric function for a metal. The OLDRESPONSE key block is as usual.

Attention

The convergence w.r.t. KSPACE parameter should be examined.

$ADFBIN/band << eor
DefaultsConvention pre2014

Title: OLDRESPONSE 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

OLDRESPONSE
   nfreq   2
   strtfr  2.72114
   endfr   6.80285
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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