Example: DFT-1/2 method for Silicon¶
#! /bin/sh
"$ADFBIN/ams" <<eor
Task SinglePoint
System
Atoms
Si -0.67875 -0.67875 -0.67875
Si 0.67875 0.67875 0.67875
End
Lattice
0.0 2.715 2.715
2.715 0.0 2.715
2.715 2.715 0.0
End
End
Engine BAND
# To get better results one should use a larger basis set and
# a better k-space quality (e.g. 'Basis Type=TZ2P' and 'KSpace Quality=Good')
Basis Type=DZP
XC
LDA SCF VWN
DFTHalf
Enabled Yes
ActiveAtomtype
AtomType Si
IonicCharge 0.1
ScreeningCutOffs 2.0 4.0 6.0
End
End
End
EndEngine
eor