示例:使用TB-MBJ模型电位修复ZNS的带隙

Download ZnS_ModelPotential.run

#! /bin/sh

# With the XC subkey model we invoke the so-called TB-mBJ model potential, which
# increases band gaps for solids.



AMS_JOBNAME=TB-mBJ $ADFBIN/ams <<eor

Task SinglePoint

System
   ATOMS
      Zn  0.0000  0.0000  0.0000
      S   1.3525  1.3525  1.3525
   END

   Lattice
      0.000  2.705  2.705
      2.705  0.000  2.705
      2.705  2.705  0.000
   End
End

Engine Band 
   TITLE ZnS pot=TB-mBJ

   XC
      model TB-mBJ
   END

   Basis
      Type DZ
      Core Large
   End
EndEngine
eor


AMS_JOBNAME=GLLB-SC $ADFBIN/ams <<eor

Task SinglePoint

System
   ATOMS
      Zn  0.0000  0.0000  0.0000
      S   1.3525  1.3525  1.3525
   END
   Lattice
      0.000  2.705  2.705
      2.705  0.000  2.705
      2.705  2.705  0.000
   End
End

Engine Band 
   TITLE ZnS pot=GLLB-SC

   XC
      model GLLB-SC
   END

   Basis
      Type DZ
      Core Large
   End
EndEngine
eor


AMS_JOBNAME=lb94 $ADFBIN/ams <<eor

Task SinglePoint

System
   Atoms 
   H       0.000000000     0.000000000    -0.370500000 
   H       0.000000000     0.000000000     0.370500000 
   End 
End

Engine Band 
   Title H2 pot=lb94

   XC
    model lb94
   end

   Basis
      Type TZP
      Core Large
   End
EndEngine
eor