Example: DFT-1/2 method for Silicon¶

#! /bin/sh

"$AMSBIN/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