#! /bin/sh
# With the UNRESTRICTED keyword we do a spin polarized calculation.
# With the HubbardU key block we set up the GGA+U calculation. You need to
# specify per atom type (only two here, Ni, and O) the U and the l-value to
# which it should be applied.
$ADFBIN/ams <<eor
Task SinglePoint
System
Atoms
Ni 0.0 0.0 0.0
O 2.085 2.085 2.085
End
Lattice
0.000 2.085 2.085
2.085 0.000 2.085
2.085 2.085 0.000
End
End
Engine Band
Title NiO GGA+U (Hubbard)
Unrestricted
HubbardU
Enabled True
PrintOccupations True
uvalue 0.3 0.0
lvalue 2 -1
End
KSpace
Symmetric KInteg=3
Type Symmetric
End
Basis
Type TZP
Core Large
End
XC
GGA Becke Perdew
End
Print AtomicChargesDetails
EndEngine
eor