#! /bin/sh
# Like in evGW in qsGW the quasi-particle energies are updated
# until self-consistency is reached.
# In qsGW, the density is updated as well, however, the self-energy is
# mapped to a static effective potential and the Dyson equation is
# solved by diagonalization instead of inversion.
# The results of a qsGW are independent of the choice of the underlying
# exchange-correlation functional and are usually the most accurate ones.
# The same is done in qsGW0, but the screened interaction is not updated.
for k in 'qsGW' 'qsGW0' ; do
rm -r ams.results
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.0977
End
Symmetrize Yes
End
task SinglePoint
Engine adf
Basis
Core None
Type TZ2P
End
symmetry nosym
XC
hartreefock
end
MBPT
nTime 12
nFrequency 12
End
numericalQuality Good
GW
DIIS 3
nStates 3
selfconsistency $k
END
EndEngine
eor
done