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