#! /bin/sh
# GW calculation on Ozone. By default. The highest 5 occupied and lowest 5
# unoccupied states are calculated.
# We use an all-electron basis set since core-correlation effects are important
# to capture all screening effects.
# Since for a GGA reference poles of the self-energy will be close to the highest
# (particle )QP solution, we use a hybrid reference. This shifts away the poles
# from the QP solution. We also use large imaginary time and imaginary frequency
# grids to ensure convergence of the QP energies despite the small HOMO-LUMO gap.
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
O 0.000000 0.000000 0.000000
O 1.086900 0.000000 0.660000
O -1.086900 0.000000 0.660000
End
Symmetrize Yes
End
task SinglePoint
Engine adf
Basis
Core None
Type TZ2P
end
NumericalQuality GOOD
RIHartreeFock
fitsetQuality Normal
end
MBPT
nFrequency 18
nTime 18
end
XC
Hybrid PBE0
end
GW
nstates 2
END
EndEngine
eor