Example: Fixing the band gap of ZnS with the TB-mBJ model potential

Download ZnS_ModelPotential.run

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

$ADFBIN/band << eor
DefaultsConvention 2014

TITLE ZnS pot=TB-mBJ

XC
   model TB-mBJ
END

UNITS
   length Angstrom
   angle Degree
END

ATOMS
   Zn  0.0000  0.0000  0.0000
   S   1.3525  1.3525  1.3525
END

Lattice
   0.000000 2.705 2.705
   2.705 0.000000 2.705
   2.705 2.705 0.000000
End

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor