Example: TD-CDFT for a metal (OldResponse)¶
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
eor