Example: TD-CDFT for bulk diamond (OldResponse)¶
#! /bin/sh
# Response calculation for diamond
$ADFBIN/ams <<eor
Task SinglePoint
System
LATTICE
0 1.785 1.785
1.785 0 1.785
1.785 1.785 0
END
ATOMS
C 0.0 0.0 0.0
C 0.8925 0.8925 0.8925
END
End
Engine Band
TITLE DIAMOND
Integration
Accint 5
End
KSPACE
Symmetric KInteg=2
End
Dependency Basis=1.e-6
OLDRESPONSE
Enabled True
nfreq 7
strtfr 0.0
endfr 19.0480
END
Basis
Type DZ
End
EndEngine
eor